Publications of Mark S. Gordon - ACS Publications

Special Issue Preface pubs.acs.org/JPCA

Publications of Mark S. Gordon Published as part of The Journal of Physical Chemistry virtual special issue “Mark S. Gordon Festschrift”. 15. F.J. Marsh, B.G. Thomas, and M.S. Gordon, “An INDO Investigation of the Structure and Bonding in Malondialdehyde and Lithium Malondialdehyde”, J. Molec. Struct., 25, 101 (1975). 16. M.S. Gordon, D.E. Tallman, C. Monroe, M. Steinbach, and J. Armbrust, “Localized Orbital Studies of Hydrogen Bonding. II. Dimers Containing H2O, NH3, H2CO, and HCN”, J. Am. Chem. Soc., 97, 1326 (1975). 17. W. England, M.S. Gordon, and K. Ruedenberg, “Localized Charge Distributions. VII. Transferable Localized Molecular Orbitals for Acyclic Hydrocarbons”, Theoret. Chim. Acta, 37, 177 (1975). 18. P.M. Saatzer, R.D. Koob, and M.S. Gordon, “Excited States and Photochemistry of Saturated Molecules. I. General Approach and Application to Propane”, J. Am. Chem. Soc., 97, 5054 (1975). 19. M.S. Gordon, B. Richards, and M. Korth, “Second Row Molecular Orbital Calculations. II. Semiempirical Calculations of Dipole Moments”, J. Molec. Struct., 28, 255 (1975). 20. F.J. Marsh and M.S. Gordon, “Second Row Molecular Orbital Calculations. III. Semiempirical Calculations of Geometries”, J. Molec. Struct., 31, 345 (1976). 21. P.M. Saatzer, M.S. Gordon, and R.D. Koob, “A Localized Orbital Study of the Rearrangements CH3CH → CH2 CH2 and (CH3)2C → CH3CHCH2”, Chem. Phys. Lett., 37, 217 (1976). 22. M.S. Gordon, “Excited States and Photochemistry of Saturated Molecules. II. Methylene Fluoride”, Chem. Phys. Lett., 37, 593 (1976). 23. M.L. Morris, D.E. Tallman, and M.S. Gordon, “Localized Orbital Studies of Hydrogen Bonding. III. The Intramolecular Hydrogen Bond in 4-Methylimino-2-pentanone”, J. Molec. Struct., 34, 263 (1976). 24. J.W. Caldwell and M.S. Gordon, “SCF Calculations on Excited States”, Chem. Phys. Lett., 43, 493 (1976). 25. M.S. Gordon, “Excited States and Photochemistry of Saturated Molecules. IV. Ab Initio Calculations on Methane”, Chem. Phys. Lett., 44, 507 (1976). 26. F.J. Marsh and M.S. Gordon, “Second Row Molecular Orbital Calculations IV. Minimal and Near-Minimal Basis Set Calculations on Second Row Diatomics”, Chem. Phys. Lett., 45, 255 (1977). 27. P.M. Saatzer, M.S. Gordon, and R.D. Koob, “Excited States and Photochemistry of Saturated Molecules. III. Structure and Bonding in Excited States of n-Alkanes Using INDO−CI”, J. Chem. Soc. Faraday Trans. II, 73, 829 (1977).

1. J.A. Pople and M.S. Gordon, “Molecular Orbital Theory of the Electronic Structure of Organic Compounds. I. Substituent Effects and Dipole Moments”, J. Am. Chem. Soc., 89, 4253 (1967). 2. M.S. Gordon and H. Fischer, “A Molecular Orbital Study of the Isomerization Mechanism of DiazaCumulenes”, J. Am. Chem. Soc., 90, 2471 (1968). 3. M.S. Gordon and J.A. Pople, “Approximate SelfConsistent Molecular Orbital Theory. VI. Calculated Equilibrium Geometries for Small Polyatomic Molecules”, J. Chem. Phys., 49, 4643 (1968). 4. M.S. Gordon, “A Molecular Orbital Study of Internal Rotation”, J. Am. Chem. Soc., 91, 3122 (1969). 5. W. England and M.S. Gordon, “On Energy Localization of Approximate Molecular Orbitals”, J. Am. Chem. Soc., 91, 6864 (1969). 6. W. England and M.S. Gordon, “Localized Charge Distributions. I. General Theory, Energy Partitioning, and the Internal Rotation Barrier in Ethane”, J. Am. Chem. Soc., 93, 4649 (1971). 7. W. England and M.S. Gordon, “Localized Charge Distributions. II. An Interpretation of the Barriers to Internal Rotation in H2O2”, J. Am. Chem. Soc., 94, 4818 (1972). 8. M.S. Gordon and W. England, “Localized Charge Distributions. III. Transferability and Trends of Carbon−Hydrogen Moments and Energies in Acyclic Hydrocarbons”, J. Am. Chem. Soc., 94, 5168 (1972). 9. M.S. Gordon and W. England, “Localized Charge Distributions. IV. The Internal Rotation Barrier in Borazane”, Chem. Phys. Lett., 15, 59 (1972). 10. M.S. Gordon and D.E. Tallman,“Localized Orbital Studies of Hydrogen Bonding. I. General Approach and Applications to Water, Formic Acid, and Pyruvic Acid”, Chem. Phys. Lett., 17, 385 (1972). 11. M.S. Gordon and W. England, “Localized Charge Distributions. V. The Internal Rotation Barriers in Methylamine, Methyl Alcohol, Propene, and Acetaldehyde”, J. Am. Chem. Soc., 95, 1753 (1973). 12. M.S. Gordon and R.D. Koob, “An INDO Investigation of the Structure and Bonding of Acetylacetone and Trifluoroacetylacetone”, J. Am. Chem. Soc., 95, 5863 (1973). 13. M.S. Gordon and L. Neubauer, “Second Row Molecular Orbital Calculations. I. Geometries, Internal Rotation Barriers, and Dipole Moments of Methylsilane, Disilane, Methyl Mercaptan, and Methyl Phosphine”, J. Am. Chem. Soc., 96, 5690 (1974). 14. M.S. Gordon, “Localized Charge Distributions. VI. Internal Rotation in Formaldoxime and Formic Acid”, J. Molec. Struct., 23, 399 (1974). © 2017 Mark S. Gordon

Published: April 13, 2017 2721

DOI: 10.1021/acs.jpca.7b00176 J. Phys. Chem. A 2017, 121, 2721−2739

The Journal of Physical Chemistry A

Special Issue Preface

46. M.S. Gordon and R.D. Koob, “Relative Stability of Multiple Bonds to Silicon: An Ab Initio Study of C2SiH4 Isomers”, J. Am. Chem. Soc., 103, 2939 (1981). 47. M.S. Gordon and J.A. Pople, “Structure and Stability of a Silicon−Carbon Triple Bond”, J. Am. Chem. Soc., 103, 2945 (1981). 48. M.S. Gordon, “Ab Initio Study of the Insertions of CH2 and SiH2 into H2”, J. Chem. Soc. Chem. Commun., 890 (1981). 49. M.S. Gordon, “Potential Energy Surfaces in Excited States of Saturated Molecules”, in Potential Energy Surfaces and Dynamics Calculations, D. G. Truhlar, ed., Plenum Press, New York, 1981. 50. M.S. Gordon, “Effects of Polar Substituents on Carbon− Silicon Multiple Bonds”, J. Am. Chem. Soc., 104, 4352 (1982). 51. M.S. Gordon, “Excited States and Photochemistry of Saturated Molecules. X. Ab Initio Calculations on the Vertical States of Methylsilane”, J. Chem. Phys., 76, 3049 (1982). 52. M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro, and W.J. Hehre, “Self-Consistent Molecular Orbital Methods. 22. Small Split-Valence Basis Sets for Second Row Elements”, J. Am. Chem. Soc., 104, 2797 (1982). 53. M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. DeFrees, and J.A. Pople, “Self-Consistent Molecular Orbital Methods. XXIII. A Polarization-Type Basis Set for Second Row Elements”, J. Chem. Phys., 77, 3654 (1982). 54. D.J. Doyle, S.K. Tokach, M.S. Gordon, and R.D. Koob, “Gas-Phase Photolysis of 2,2-Dimethylbutane, 2,2,3Trimethylbutane, 2,2,3-Trimethyl-2-silabutane, and 2,2,3,3-Tetramethyl-2-silabutane at 147 nm”, J. Phys. Chem., 86, 3626 (1982). 55. J.W. Caldwell and M.S. Gordon, “Excited States and Photochemistry of Saturated Molecules. 11. Potential Energy Surfaces in Low-Lying States of Ethane”, J. Phys. Chem., 86, 4307 (1982). 56. J.W. Caldwell and M.S. Gordon, “Excited States and Photochemistry of Saturated Molecules. XII. The Vibrational Structure in the Electronic Spectrum of Ethane”, J. Mol. Spectrosc., 96, 383 (1982). 57. M.S. Gordon, “Application of Second Order BWEN Perturbation Theory to Some Simple Reactions”, Theor. Chim. Acta, 62, 563 (1983). 58. M.S. Gordon, P. Boudjouk, and F. Anwari, “Are the Silacyclopentadienyl Anion and the Silacyclopropenyl Cation Aromatic?”, J. Am. Chem. Soc., 105, 4972 (1983). 59. M.S. Gordon, D.R. Gano, and J.A. Boatz, “Ab Initio Studies of the Abstraction Reactions XHn + H2 → XHn+1 + H (X = C,N,Si,P)”, J. Am. Chem. Soc., 105, 5771 (1983). 60. F. Anwari and M.S. Gordon, “The Insertion of Singlet Silylene into Ethylene”, Isr. J. Chem, 23, 129 (1983). 61. M.S. Gordon and C. George, “A Theoretical Study of Methyl Silanone and Five of Its Isomers”, J. Am. Chem. Soc., 106, 609 (1984). 62. M.W. Schmidt, S. Yabushita, and M.S. Gordon, “Structure, Bonding, and Internal Rotation in H3PO, H2POH, and HFPOH”, J. Phys. Chem., 88, 382 (1984). 63. T. Truong, M.S. Gordon, and P. Boudjouk, “Theoretical Studies of Polyvinyl-Substituted Carbenium and Silylenium Ions”, Organomet., 3, 484 (1984).

28. M.S. Gordon and J.W. Caldwell, “Structure and Bonding in Excited States of Saturated Molecules”, in Excited States in Organic Chemistry and Biochemistry, B. Pullman and N. Goldblum, Eds.; D. Reidel Pub. Co., Dordrecht, Holland, 1977. 29. R.D. Reike, C.K. White, L.D. Rhyne, M.S. Gordon, and J.F.W. Omie, “An Electrochemical Investigation of the Effects of Antiaromaticity and Determination of the Antiaromatic Destabilization of Cyclobutadiene”, J. Am. Chem. Soc., 99, 5387 (1977). 30. M.S. Gordon, “Excited States and Photochemistry of Saturated Molecules. VI. Extended Basis Calculations on the 1B1 (1T2) State of Methane”, Chem. Phys. Lett., 52, 161 (1977). 31. M.S. Gordon, “The Methylsilylene-Silaethylene-Silylcarbene Isomerization”, Chem. Phys. Lett., 54, 9 (1978). 32. M.S. Gordon, M.D. Bjorke, F.J. Marsh, and M.S. Korth, “Second Row Molecular Orbital Calculations. V. A Minimal Basis INDO for Na−Cl”, J. Am. Chem. Soc., 100, 2670 (1978). 33. M.L. Morris and M.S. Gordon, “Localized Orbital Studies of Hydrogen Bonding. IV. The Intramolecular Hydrogen Bonds in Salicylaldehyde and Salicylaldimine”, Adv. Molec. Relax. Int. Proc., 13, 95 (1978). 34. J.W. Caldwell and M.S. Gordon, “Excited States and Photochemistry of Saturated Molecules. VIII. Minimal Plus Rydberg Basis Set Calculations on the Vertical Spectra of CH4, C2H6, C3H8, and C4H10”, Chem. Phys. Lett., 59, 403 (1978). 35. M.S. Gordon, “Excited States and Photochemistry of Saturated Molecules. IX. Vertical Excited States of Silane”, J. Chem. Phys., 69, 4955 (1978). 36. M.S. Gordon, “Structure and Stability of SiH4+”, Chem. Phys. Lett., 59, 410 (1978). 37. M.S. Gordon and J.W. Caldwell, “Excited States and Photochemistry of Saturated Molecules. VII. Potential Energy Surfaces in Excited Singlet States of Methane”, J. Chem. Phys., 70, 5503 (1979). 38. M.S. Gordon, “Excited States and Photochemistry of Saturated Molecules. XIII. The 1B1(1T2) Surface in Silane”, Chem. Phys. Lett., 70, 343 (1980). 39. M.S. Gordon, “The Isomers of Silacyclopropane”, Chem. Phys. Lett., 76, 163 (1980). 40. M.S. Gordon, “Ring Strain in Cyclopropane, Cyclopropene, Silacyclopropane, and Silacyclopropene”, J. Am. Chem. Soc., 102, 7419 (1980). 41. M.S. Gordon, “Ab Initio Study of the Stabilities of Silacyclobutadiene and Silatetrahedrane”, J. Chem. Soc. Chem. Commun., 1131 (1980). 42. J.W. Caldwell and M.S. Gordon, “An Approach to Polyatomic Franck−Condon Integrals. Application to the Photoelectron Spectrum of Water”, J. Mol. Spectrosc., 84, 503 (1980). 43. K. Takatsuka and M.S. Gordon, “Expansion Approach to Photodissociation Dynamics. I. Theory”, J. Chem. Phys., 74, 5718 (1981). 44. K. Takatsuka and M.S. Gordon, “Expansion Approach to Photodissociation Dynamics. II. Correction Formula for Line width and Numerical Examples for HCN”, J. Chem. Phys., 74, 5724 (1981). 45. K. Takatsuka and M.S. Gordon, “Expansion Approach to Photodissociation Dynamics. III. Effect of Anharmonicity”, Chem. Phys. Lett., 78, 328 (1981). 2722




85. M.S. Gordon, “The Molecular Structure of Silylamine”, Chem. Phys. Lett., 126, 451 (1986). 86. T.J. Barton, A. Revis, I.M.T. Davidson, S. IjadiMaghsoodi, K.J. Hughes, and M.S. Gordon, “Flash Vacuum Pyrolytic, Kinetic, and Theoretical Studies on the Isomerization of Me2HSiCH2 to Me3Si”, J. Am. Chem. Soc., 108, 4022 (1986). 87. M.S. Gordon and D.G. Truhlar, “Scaling of Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights”, J. Am. Chem. Soc., 108, 5412 (1986). 88. T.N. Truong, M.S. Gordon, and J.A. Pople, “Thermal Decomposition Pathways of Ethane”, Chem. Phys. Lett., 130, 245 (1986). 89. M.S. Gordon, “Theoretical Studies of Multiple Bonding in Silicon”, in Molecular Structure and Energetics, Vol. 1, J.F. Liebman and A. Greenberg, eds., VCH Publishers, Inc., 1986. 90. M.S. Gordon, L.P. Davis, L.W. Burggraf, and R. Damrauer, “Theoretical Studies of the Reactions XHn → XHn‑1− + H+ and SiH4 + XHn‑1− → [H4SiXHn‑1]−”, J. Am. Chem. Soc., 108, 7889 (1986). 91. M.S. Gordon and M.W. Schmidt, “Potential Triplet Silylenes”, Chem. Phys. Lett., 132, 294 (1986). 92. M.S. Gordon and D.G. Truhlar, “Correlation Balance in Ab Initio Calculations”, Int. J. Quantum Chem., 31, 81 (1987). 93. M.S. Gordon, J.A. Boatz, D.R. Gano, and M. Friedrichs, “The Insertion of Methylene into Ethane and Cyclopropane”, J. Am. Chem. Soc., 109, 1323 (1987). 94. D.G. Truhlar, R. Steckler, and M.S. Gordon, “Potential Energy Surfaces for Polyatomic Reaction Dynamics”, Chem. Rev., 87, 217 (1987). 95. J.A. Boatz, M.W. Schmidt, and M.S. Gordon, “The Ground State Potential Energy Surface for H3PO”, J. Phys. Chem., 91, 1743 (1987). 96. M.S. Gordon and D.G. Truhlar, “The Hartree−Fock Potential Energy Surface for F2”, Theor. Chim. Acta, 71, 1 (1987). 97. M.S. Gordon and J. Heitzinger, “Heats of Formation for Third Period Hydrides: Test of an Extended Basis Set”, J. Phys. Chem., 91, 2353 (1987). 98. S. Koseki and M.S. Gordon, “The Potential Energy Surfaces for Three States of Silylene”, J. Mol. Spectrosc., 123, 392 (1987). 99. K.K. Baldridge, M.S. Gordon, and D.E. Johnson, “Thermal Decomposition Pathways of Methanethiol and Ethanethiol”, J. Phys. Chem., 91, 4145 (1987). 100. M.W. Schmidt, P. Truong, and M.S. Gordon, “Pi Bonds in Second and Third Period Elements”, J. Am. Chem. Soc., 109, 5217 (1987). 101. K.K. Baldridge, J.A. Boatz, S. Koseki, and M.S. Gordon, “Theoretical Studies of Silicon Chemistry”, Ann. Rev. Phys. Chem., 38, 211 (1987). 102. M.S. Gordon and D. Bartol, “The Molecular and Electronic Structure of Si3H6”, J. Am. Chem. Soc., 109, 5948 (1987). 103. G.W. Schriver, M.J. Fink, and M.S. Gordon, “Ab Initio Calculations on Some C3SiH4 Isomers”, Organomet., 6, 1977 (1987). 104. M.S. Gordon and T.N. Truong, “Potential Primary Pyrolysis Processes of Methylsilane”, Chem. Phys. Lett., 142, 110 (1987).

64. T.A. Holme, M.S. Gordon, S. Yabushita, and M.W. Schmidt, “Theoretical Studies of Cyclic C 2 Si 2 H 4 Molecules”, Organomet., 3, 583 (1984). 65. M.S. Gordon, J.A. Boatz, and M.W. Schmidt, “Ab Initio Studies of HXYPO and XYPOH Molecules”, J. Phys. Chem., 88, 2998 (1984). 66. M.S. Gordon, “Hydrogen Abstractions by Triplet Methylene and Silylene”, J. Am. Chem. Soc., 106, 4054 (1984). 67. M.S. Gordon and D.R. Gano, “An Ab Initio Study of the Insertions of Methylene and Silylene in Methane, Silane, and H2”, J. Am. Chem. Soc., 106, 5421 (1984). 68. K.K. Baldridge and M.S. Gordon, “Theoretical Studies of Disilabenzenes”, J. Organomet. Chem., 271, 369 (1984). 69. K. Raghavachari, J. Chandrasekhar, M.S. Gordon, and K.J. Dykema, “Theoretical Study of Silylene Insertion into N−H, O−H, F−H, P−H, S−H, and Cl−H”, J. Am. Chem. Soc., 106, 5853 (1984). 70. M.W. Schmidt and M.S. Gordon, “Electronic Structure of the Phosphoryl and Thiophosphoryl Bonds”, J. Am. Chem. Soc., 107, 1922 (1985). 71. M.S. Gordon, “Potential Energy Surfaces in Singlet and Triplet Silylene”, Chem. Phys. Lett., 114, 348 (1985). 72. M.W. Schmidt, M.S. Gordon and M. Dupuis, “The Intrinsic Reaction Coordinate and the Internal Rotation Barrier in Silaethylene”, J. Am. Chem. Soc., 107, 2585 (1985). 73. M.S. Gordon and P. Boudjouk, “The Molecular and Electronic Structures of Metallospiropentanes”, J. Am. Chem. Soc., 107, 1439 (1985). 74. M.W. Schmidt and M.S. Gordon, “Bonding in H3AB Compounds”, Can. J. Chem., 63, 1609 (1985). 75. K.J. Dykema, T.N. Truong, and M.S. Gordon, “Studies of Silicon−Phosphorus Bonding”, J. Am. Chem. Soc., 107, 4535 (1985). 76. L.P. Davis, L.W. Burggraf, K.K. Baldridge, and M.S. Gordon, “A Theoretical Study of Fluorine Atom and Fluoride Ion Attack on Methane and Silane”, J. Am. Chem. Soc., 107, 4415 (1985). 77. S. Yabushita and M.S. Gordon, “Inversion Barriers in NH2X, PH2X, NHXY, and PHXY Species”, Chem. Phys. Lett., 117, 321 (1985). 78. M.W. Schmidt and M.S. Gordon, “On the Observability of P8”, Inorg. Chem., 24, 4503 (1985). 79. M.W. Schmidt and M.S. Gordon, “π Bond Strengths in HPPH, H2PP, HPNH, and HNNH”, Inorg. Chem., 25, 248 (1986). 80. S. Sakai and M.S. Gordon, “A Theoretical Study of the Reaction H + CH2SiH2”, Chem. Phys. Lett., 123, 105 (1986). 81. M.S. Gordon, T.N. Truong, and E.K. Bonderson, “Potential Primary Pyrolysis Processes for Disilane”, J. Am. Chem. Soc., 108, 1421 (1986). 82. T.N. Truong and M.S. Gordon, “Theoretical Studies of the Reactions of H2SiNH and its Isomer HSiNH2”, J. Am. Chem. Soc., 108, 1775 (1986). 83. J.A. Boatz and M.S. Gordon, “A Theoretical Study of Phosphonic Acid and Its Sulfur Analogs”, J. Comput. Chem., 7, 306 (1986). 84. M.S. Gordon, D.R. Gano, J.S. Binkley, and M.J. Frisch, “The Thermal Decomposition of Silane”, J. Am. Chem. Soc., 108, 2191 (1986). 2723




124. J.A. Boatz and M.S. Gordon, “Analysis of the Vibrational Frequencies Along the CH3 + H2 → CH4 + H Reaction Path”, J. Phys. Chem., 93, 5774 (1989). 125. M.G. Steinmetz, B.S. Udayakumar, and M.S. Gordon, “Mechanistic Studies of the Far UV Photochemical Ring Opening and Cleavage Reactions of 1,1-Dimethyl-1silacyclobut-2-ene”, Organomet., 8, 530 (1989). 126. L.P. Davis, L.W. Burggraf, and M.S. Gordon, “Theoretical Studies of Hypervalent Silicon”, Topics Phys. Organomet. Chem., 3, 75 (1989). 127. J.A. Boatz and M.S. Gordon, “Bond Stretch Isomerism in Silabicyclobutanes”, J. Phys. Chem., 93, 2888 (1989). 128. K.K. Baldridge, M.S. Gordon, D.G. Truhlar, and R. Steckler, “Ab Initio Reaction Paths and Direct Dynamics Calculations”, J. Phys. Chem., 93, 5107 (1989). 129. J.A. Boatz and M.S. Gordon, “Predicted Heats of Formation of Methylsilylene and Dimethylsilylene”, Organomet., 8, 1978 (1989). 130. M.S. Gordon, K.K. Baldridge, D. Bernholdt, and R.J. Bartlett, “The Transition State Structure and Barrier Heights for the Reaction O(3P) + HCl → OH + Cl”, Chem. Phys. Lett., 158, 189 (1989). 131. M.S. Gordon, L.P. Davis, and L.W. Burggraf, “The Structure and Stability of Neutral Pentacoordinated Silicon Compounds”, Chem. Phys. Lett., 163, 371 (1989). 132. M.S. Gordon, D.E. Volk, and D.R. Gano, “Substituent Effects on the Gas Phase Acidity of Silane”, J. Am. Chem. Soc., 111, 9273 (1989). 133. M.S. Gordon, K.A. Nguyen, and D.G. Truhlar, “Scaling All Correlation for Third Period Elements”, Chem. Phys. Lett., 93, 7356 (1989). 134. J.J.P. Stewart and M.S. Gordon, “Ab Initio and SemiEmpirical Calculations on the Oxyhalides of Silicon”, Phosphorus, Sulfur and Silicon, 47, 105 (1990). 135. S. Koseki and M.S. Gordon, “Calculated Oscillator Strengths Between Vibrational Levels of the Rotational and Trans-Bending Modes in the Ground and Lowest Excited States of Disilene”, J. Phys. Chem., 94, 3427 (1990). 136. T.L. Windus, M.S. Gordon, L.P. Davis, and L.W. Burggraf, “Pseudorotation in Penacoordinated Silicon Anions. I. The Prototypical SiH5−”, J. Am. Chem. Soc., 112, 7167 (1990). 137. J.A. Boatz and M.S. Gordon, “Predicted Heats of Formation for Methyl-Substituted Disilanes”, J. Phys. Chem., 94, 3874 (1990). 138. M.S. Gordon and L.R. Pederson, “Thermal Decomposition Pathways of Silanol”, J. Phys. Chem., 94, 5527 (1990). 139. D.G. Truhlar and M.S. Gordon, “From Force Fields to Dynamics: Classical and Quantal Paths”, Science, 249, 491 (1990). 140. J.A. Boatz and M.S. Gordon, “Predicted Enthalpies of Formation for Silaethylene, Methylsilylene, Disilene, and Silylsilylene”, J. Phys. Chem., 94, 7331 (1990). 141. M.S. Gordon, M.T. Carroll, L.P. Davis, and L.W. Burggraf, “Structure and Stability of Hexacoordinated Sila-Di-Anions”, J. Phys. Chem., 94, 8125 (1990). 142. J.A. Boatz, M.S. Gordon and L.R. Sita, “Theoretical Studies of the Metallocyclopropenes c-[MX2C2H2] (M = C,Si,Ge,Sn; X = H,F)”, J. Phys. Chem., 94, 5488 (1990).

105. K.K. Baldridge and M.S. Gordon, “Substituted Silabenzenes”, Organomet., 7, 144 (1988). 106. J.A. Boatz, M.S. Gordon, and R.L. Hilderbrandt, “Structure and Bonding in Cycloalkanes and Silacycloalkanes”, J. Am. Chem. Soc., 110, 352 (1988). 107. S. Koseki and M.S. Gordon, “The Lowest Triplet Potential Energy Surface of Si2H2”, J. Phys. Chem., 92, 364 (1988). 108. B.C. Garrett, M. Redmon, R. Steckler, D.G. Truhlar, K.K. Baldridge, D. Bartol, M.W. Schmidt, and M.S. Gordon, “Algorithms and Accuracy Requirements for Computing Reaction Paths by the Method of Steepest Descent”, J. Phys. Chem., 92, 1476 (1988). 109. L.P. Davis, L.W. Burggraf, and M.S. Gordon, “A Theoretical Study of the Decomposition of FiveCoordinate Silicon Anions”, J. Am. Chem. Soc., 110, 3056 (1988). 110. K.K. Baldridge and M.S. Gordon, “Potentially Aromatic Metallocycles”, J. Am. Chem. Soc., 110, 4024 (1988). 111. M.S. Gordon, “The Electronic and Molecular Structure of Silyl Nitrene”, Chem. Phys. Lett., 146, 148 (1988). 112. J.A. Boatz and M.S. Gordon, “Theoretical Studies of Silabicyclobutanes SinC4‑nH4 and Silacyclobutenes”, J. Phys. Chem., 92, 3037 (1988). 113. R. Damrauer, L.W. Burggraf, L.P. Davis, and M.S. Gordon, “Gas Phase and Computational Studies of Pentacoordinated Silicon”, J. Am. Chem. Soc., 110, 6601 (1988). 114. R.S. Grev, G.E. Scuseria, A.C. Scheiner, H.F. Schaefer III, and M.S. Gordon, “On the Relative Energies of Silaethylene and Methylsilylene”, J. Am. Chem. Soc., 110, 7337 (1988). 115. S. Sakai, M.S. Gordon, and K.D. Jordan, “The Potential Energy Surfaces for the Reactions Si + H2O”, J. Phys. Chem., 92, 7053 (1988). 116. M.S. Gordon, J.A. Boatz, and R. Walsh, “Heats of Formation of Alkylsilanes”, J. Phys. Chem., 93, 1584 (1989). 117. S. Koseki and M.S. Gordon, “Intrinsic Reaction Coordinate Calculations for Very Flat Potential Energy Surfaces. Application to Singlet Si2H2 Isomerization”, J. Phys. Chem., 93, 118 (1989). 118. S. Sakai and M.S. Gordon, “The Reactions of Atomic Carbon and Silicon with Methane and Silane”, J. Phys. Chem., 93, 1884 (1989). 119. J.A. Boatz and M.S. Gordon, “Decomposition of Normal Coordinate Vibrational Frequencies”, J. Phys. Chem., 93, 1819 (1989). 120. J.A. Boatz and M.S. Gordon, “The Molecular and Electronic Structure of Three-Membered Rings X− YH2−YH2 (X = CH2, NH, O, SiH2, PH, S; Y = C, Si)”, J. Phys. Chem., 93, 3025 (1989). 121. M.S. Gordon, M.W. Schmidt, and S. Koseki, “The Molecular and Electronic Structure of Allene-Like X YX Compounds”, Inorg. Chem., 28, 2161 (1989). 122. R. West, S. Zigler, and M.S. Gordon, “The Molecular Structure of Two Silaazides”, Organomet., 8, 1656 (1989). 123. T.N. Truong, D.G. Truhlar, R. Steckler, K.K. Baldridge, and M.S. Gordon, “Transition State Structure, Barrier Height, and Vibrational Frequencies for the Reaction Cl + CH4 → CH3 + HCl”, J. Chem. Phys., 90, 7137 (1989). 2724




143. Z. Mielke, L. Andrews, K.A. Nguyen and M.S. Gordon, “Matrix Infrared Spectra of Isomers of the Phosphorusoxysulfide, P4S3O”, Inorg. Chem., 29 5096 (1990). 144. K.A. Nguyen, M.S. Gordon and D.G. Truhlar, “The Effect of Hydration and Dimerization on the Formamidine Rearrangement”, J. Am. Chem. Soc., 113, 1596 (1991). 145. M.S. Gordon, K.A. Nguyen, and M.T. Carroll, “The Structure and Bonding in Group IV [1.1.1] Propellanes”, Polyhedron, 10, 1247 (1991). 146. J.H. Jensen and M.S. Gordon, “Splicing I. Using Mixed Basis Sets in Ab Initio Calculations”, J. Comput. Chem., 12, 421 (1991). 147. M.S. Gordon, T.J. Packwood, M.T. Carroll, and J.A. Boatz, “Structure, Bonding, and Relative Stabilities of Four-Membered Disiletane Rings”, J. Phys. Chem., 95, 4332 (1991). 148. R. Damrauer, M. Krempp, M.W. Schmidt, and M.S. Gordon, “The Gas Phase Chemistry of the Dimethylaluminum Oxide Ion and Related Aluminum Oxide Ions: Comparison of Reactivity with Siloxide Ions”, J. Am. Chem. Soc., 113, 2393 (1991). 149. M.W. Schmidt, K.A. Nguyen, M.S. Gordon, and J.A. Montgomery, Jr., “A Systematic Survey of Cyclic Silicon−Oxygen Compounds”, J. Am. Chem. Soc., 113, 5998 (1991). 150. K.A. Nguyen, M.S. Gordon, G.T. Wang and J.B. Lambert, “Stabilization of Beta Positive Charge by Silicon, Germanium, or Tin”, Organomet., 10, 2798 (1991). 151. T. Cundari and M.S. Gordon, “The Principle Resonance Contributors to High Valent Transition Metal Alkylidene Complexes”, J. Am. Chem. Soc., 113, 5231 (1991). 152. M.S. Gordon, M.T. Carroll, J.H. Jensen, L.P. Davis, L.W. Burggraf and M. Guidry, “The Nature of the Si−N Bond in Silatranes”, Organomet., 10, 2657 (1991). 153. T.L. Windus, M.S. Gordon, L.P. Davis, and L.W. Burggraf, “A New Twist on Pseudorotation”, J. Am. Chem. Soc., 113, 4356 (1991). 154. D.R. Gano, J.A. Boatz and M.S. Gordon, “An Ab Initio Study of Some Methylene and Silylene Insertion Reactions”, J. Am. Chem. Soc., 113, 6711 (1991). 155. M.W. Schmidt and M.S. Gordon, “Reactions of HCSi− with Triatomic Molecules”, J. Am. Chem. Soc., 113, 5244 (1991). 156. J.A. Boatz and M.S. Gordon, “Predicted Enthalpies of Formation for Methyl Substituted Silaethylenes and Disilenes”, J. Phys. Chem., 95, 7244 (1991). 157. K.A. Nguyen, M.T. Carroll and M.S. Gordon, “Structures and Bonding of Group IV Sulfur and Oxygen Propellane Derivatives”, J. Am. Chem. Soc., 113, 7924 (1991). 158. J.H. Jensen and M.S. Gordon, “The Conformational Potential Energy Surface of Glycine”, J. Am. Chem. Soc., 113, 7917 (1991). 159. H. Koizumi, G.C. Schatz, and M.S. Gordon, “An Analytical Representation of the Lowest Potential Energy Surface for the Reaction O(3P) + HCl (X 1∑+) → OH(X2∏) + Cl(2P)”, J. Chem. Phys., 95, 6421 (1991). 160. T.R. Cundari and M.S. Gordon, “Theoretical Investigations of Olefin Metathesis Catalysts”, Organomet., 11, 55 (1992). 161. T.R. Cundari and M.S. Gordon, “High Valent Transition Metal Alkyldene Complexes: Effect of Ligand and

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Substituent Modification”, J. Am. Chem. Soc., 114, 539 (1992). T.R. Cundari and M.S. Gordon, “The Nature of the Transition Metal−Silicon Double Bond”, J. Phys. Chem., 96, 631 (1992). T.L. Windus, M.T. Carroll, and M.S. Gordon, “Molecular and Electronic Structure of MH5 and MH5− Compounds”, Inorg. Chem., 31, 825 (1992). R. Becerra, H.M. Frey, B.P. Mason, R. Walsh, and M.S. Gordon, “Experimental and Theoretical Evidence in Support of an Intermediate Complex in the Insertion Reaction of Silylene Into Silane”, J. Am. Chem. Soc., 114, 2751 (1992). Y. Pang, A. Schneider, T.J. Barton, M.S. Gordon, and M.T. Carroll, “Synthesis and Structure of a Tetrasilacyclohexyne”, J. Am. Chem. Soc., 114, 4920 (1992). T.L. Windus and M.S. Gordon, “A Detailed Analysis of Pseudorotation in PH4F”, Theor. Chim. Acta, 83, 21 (1992). N. Matsunaga, T.R. Cundari, M.W. Schmidt, and M.S. Gordon, “A Comparative Study of the Bonding in Heteroatom Analogues of Benzene”, Theor. Chim. Acta, 83, 57 (1992). T.R. Cundari and M.S. Gordon, “Strategies for the Design of Transition Metal−Silicon Double Bonds”, Organomet., 11, 3122 (1992). M.S. Gordon, L.W. Burggraf, and L.P. Davis, “Theoretical Studies of Hypervalent Silicon Anions”, Advances in Gas Phase Ion Chemistry, Vol. 1, pp. 203−223, 1992, JAI Press. M.S. Gordon, J.H. Jensen, and K.K. Baldridge, “The Mechanism for Dipeptide Formation in the Gas Phase”, J. Phys. Chem., 96, 8340 (1992). T.L. Windus and M.S. Gordon, “Double Bonds Between Group IV Elements”, J. Am. Chem. Soc., 114, 9559 (1992). M.S. Gordon, L.P. Davis, and L.W. Burggraf, “A Theoretical Study of [X-SiH3−Y-SiH3-X]− Bridge Compounds”, Int. J. Quantum Chem., 44, 691 (1992). S. Koseki, M.S. Gordon, M.W. Schmidt, and T. Takada, “The Potential Energy Surface for the Dissociation of Bridged Disilyne”, Chem. Phys. Lett., 200, 303 (1992). S. Koseki, M.W. Schmidt, M.S. Gordon, and T. Takada, “MCSCF/6-31G(d,p) Calculations of One-Electron Spin−Orbit Coupling Constants in Diatomic Molecules”, J. Phys. Chem., 96, 10768 (1992). K.A. Nguyen, M.S. Gordon, J.A. Montgomery, Jr., H.H. Michels, and D.R. Yarkony, “Theoretical Studies of SpinForbidden Radiationless Decay in Polyatomic Systems. II: Radiationless Decay of a-N2O2”, J. Chem. Phys., 98, 3845 (1993). M.A. Vincent, J.N.L. Connor, M.S. Gordon, and G.C. Schatz, “Ab Initio Electronic Structure Calculations of Transition States and Barrier Heights for the ClHCl and HCl2 Systems”, Chem. Phys. Lett., 203, 415 (1993). M.S. Gordon, M.T. Carroll, L.P. Davis, and L.W. Burggraf, “Theoretical Studies of Hypervalent Silicic Acid Compounds”, Comp. Mater. Sci., 1, 161 (1993). M.S. Gordon, Y. Xie, Y. Yamaguchi, R.S. Grev, and H.F. Schaefer III, “The Insertion Reactions of Monovalent Silicon: A Nonvanishing Barrier for the Silylyne Plus Hydrogen Reaction SiH + H2”, J. Am. Chem. Soc., 115, 1503 (1993). DOI: 10.1021/acs.jpca.7b00176 J. Phys. Chem. A 2017, 121, 2721−2739



196. T.R. Cundari and M.S. Gordon, “The Electronic Structure of Transition Metal Disilene Complexes”, J. Mol. Struct. (THEOCHEM), 313, 47 (1994). 197. J.H. Jensen, P.N. Day, M.S. Gordon, H. Basch, D. Cohen, D.R. Garmer, M. Kraus, and W.J. Stevens, “An Effective Fragment Method for Modeling Intermolecular Hydrogen Bonding Effects on Quantum Mechanical Calculations”, ACS Symposium Series (569) on Modeling the Hydrogen Bond, D.A. Smith, Ed., ch. 9, 1994. 198. T.L. Windus, M.W. Schmidt, and M.S. Gordon, “Parallel Algorithm for Integral Transformations and GUGA MCSCF”, Theor. Chim. Acta, 89, 77 (1994). 199. W.R. Kwochka, R. Damrauer, M.W. Schmidt and M.S. Gordon, “Synthetic and Computational Studies of Silametacyclophanes: Macrocyclic Cage Compounds”, Organomet., 13, 3728 (1994). 200. K.A. Nguyen, M.S. Gordon, J.A. Montgomery, and H.H. Michels, “Structures, Bonding, and Energetics of N2O2 Isomers”, J. Phys. Chem., 98, 10072 (1994). 201. N. Matsunaga and M.S. Gordon, “Stabilities and Energetics of Inorganic Benzene Isomers: Prismanes”, J. Am. Chem. Soc., 116, 11407 (1994). 202. T.L. Windus, M.W. Schmidt, and M.S. Gordon, “Theoretical Investigation of Azaphosphatranes”, J. Am. Chem. Soc., 116, 11449 (1994). 203. G.A. Kraus, J. Li, M.S. Gordon, and J.H. Jensen, “Regiocontrol by Remote Substituents: A Direct Total Synthesis of Racemic Hongconin”, J. Org. Chem., 59, 2219 (1994). 204. M.S. Gordon, “Main Group Organometallic Chemistry: Bonding, Structure and Reactivity”, in Modern Electronic Structure Theory, Vol. 2, D.R Yarkony, Ed., Chapter 6, World Scientific Pub., 1995. 205. T.L. Windus, M.W. Schmidt and M.S. Gordon, “Parallel Implementation of the Electronic Structure Code GAMESS”, ACS Symposium Series on Parallel Computing in Chemistry (# 592), T. Mattson, Ed., Chapter 2, 1995 (INVITED). 206. K.K. Baldridge, M.S. Gordon, J.H. Jensen, N. Matsunaga, M.W. Schmidt, T.L. Windus, J.A. Boatz, and T.R. Cundari, “Applications of Parallel GAMESS”, ACS Symposium Series on Parallel Computing in Chemistry (# 593), T. Mattson, Ed., Chapter 3, 1995 (INVITED). 207. M.S. Gordon, L.A. Pederson, R. Bakhtiar and D.B. Jacobson, “An Ab Initio Molecular Orbital Investigation of the Unimolecular Decomposition of CH3SiH2+”, J. Phys. Chem., 99, 148 (1995). 208. M.S. Gordon and W. Nelson, “Addition of SiF2 and SiCl2 to Ethylene”, Organomet., 14, 1067 (1995). 209. G.A. Kraus, J. Li, M.S. Gordon, and J.H. Jensen, “Direct Total Synthesis of Frenolicin B and Kalafungin via Highly Regioselective Diels-Alder Reactions”, J. Org. Chem., 60, 1154 (1995). 210. T. Kudo and M.S. Gordon, “The Molecular and Electronic Structure of TiH2”, J. Chem. Phys., 102, 6806 (1995). 211. J.H. Jensen and M.S. Gordon, “Ab Initio Localized Charge Distributions: Theory and a Detailed Analysis of the Water Dimer Hydrogen Bond”, J. Phys. Chem., 99, 8091 (1995). 212. P.N. Day and M.S. Gordon, “The Uncatalyzed Hydrosilylation Reaction”, Theor. Chim. Acta, 91, 31 (1995).

179. S. Su and M.S. Gordon, “Theoretical Study of the Insertions of SiH2 and SiMe2 into Water”, Chem. Phys Lett., 204, 306 (1993). 180. Y. Pang, S.A. Petrich, V.G. Young, Jr., M.S. Gordon, and T.J. Barton, “Syntheses and Structure of 8-, 7-, and 6Membered Silacycloallenes”, J. Am. Chem. Soc., 115, 2534 (1993). 181. T.R. Cundari and M.S. Gordon, “Small Molecule Elimination from Group IVB Amido Complexes”, J. Am. Chem. Soc., 115, 4210 (1993). 182. R. Damrauer, M. Krempp, M.W. Schmidt, and M.S. Gordon, “Computational and Experimental Studies of Four-Coordinate Aluminum: Kinetic Studies of Aluminate Reactions with Acids”, J. Am. Chem. Soc., 115, 5218 (1993). 183. M.S. Gordon, H.B. Schlegel, and J.S. Francisco, “Reaction Energetics in Silicon Chemistry”, Advances in Silicon Chemistry, 2, 137 (1993). 184. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery, Jr., “The General Atomic and Molecular Electronic Structure System”, J. Comput. Chem., 14, 1347 (1993). 185. R. Damrauer, M. Krempp, and M.S. Gordon, “The Effect of Alkyl Substitution on the Gas Phase Acidity of Silanol”, J. Phys. Chem., 97, 7820 (1993). 186. M.S. Gordon and M.W. Schmidt, “Does Methane Invert Through Square Planar?”, J. Am. Chem. Soc., 115, 7486 (1993). 187. G.A. Kraus, J. Li, M.S. Gordon and J. Jensen, “Regiocontrol by Remote Substituents. An Enantioselective Total Synthesis of Frenolicin B via a Highly Regioselective Diels-Alder Reaction”, J. Am. Chem. Soc., 115, 5859 (1993). 188. D.G. Musaev, K. Morokuma, N. Koga, K.A. Nguyen, M.S. Gordon, and T.R. Cundari, “An Ab Initio Study of the Molecular and Electronic Structure of CoCH2+ and the Reaction Mechanism: CoCH2+ + H2”, J. Phys. Chem., 97, 11435 (1993). 189. T.L. Windus, M.W. Schmidt, and M.S. Gordon, “Parallel Algorithm for Analytic Hessians. I. Small Scale Algorithm”, Chem. Phys. Lett., 216, 375 (1993). 190. M.L. Hoppe, R.M. Laine, J. Kampf, M.S. Gordon, and L.W. Burggraf, “Ba[Si(OCH2CH2O)3], a Hexaalkoxysilicate Synthesized from SiO2”, Angew. Chem. (Int. Eng. Ed.), 32, 382 (1993). 191. H. Shimizu and M.S. Gordon, “A Beta Silicon Effect on Singlet Carbene Stability”, Organomet., 113, 186 (1994). 192. J.H. Jensen, K. Morokuma, and M.S. Gordon, “Pathways for Elimination of H2 From Ethylene: A Theoretical Study”, J. Chem. Phys., 100, 1981 (1994). 193. T.L. Windus, M.S. Gordon, L.P. Davis, and L.W. Burggraf, “Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: SiH5‑nXn− (X = F, Cl)”, J. Am. Chem. Soc., 116, 3568 (1994). 194. K.A. Nguyen, M.S. Gordon, and K. Raghavachari, “Mechanisms and Energetics of the Reaction of Si+ with CH3SiH3”, J. Phys. Chem., 98, 6704 (1994). 195. K.A. Nguyen, M.S. Gordon, and J.A. Boatz, “The Inversion of Bicyclobutane and Bicyclodiazoxane”, J. Am. Chem. Soc., 116, 9241 (1994). 2726




213. K.A. Nguyen and M.S. Gordon, “The Isomerization of Bicyclobutane to Butadiene”, J. Am. Chem. Soc., 117, 3835 (1995). 214. M.S. Gordon and S.R. Kass, “CHN2−: A Biradical Anion and A New Type of Reactive Intermediate”, J. Phys. Chem., 99, 6548 (1995). 215. H. Shimizu, M.S. Gordon, R. Damrauer, and R.A.J. O’Hair, “The Potential Energy Surface of the Reaction Silaformyl Anion + CO2”, Organomet., 14, 2664 (1995). 216. T. Kudo and M.S. Gordon, “The Molecular and Electronic Structures of TiH3X Compounds”, J. Phys. Chem., 99, 9340 (1995). 217. T. Taketsugu and M.S. Gordon, “Dynamic Reaction Coordinate Analysis: An Application to SiH4 + H− → SiH5−”, J. Phys. Chem., 99, 8467 (1995). 218. S. Webb and M.S. Gordon, “The Dimerization of TiH4”, J. Am. Chem. Soc., 117, 7195 (1995). 219. M.W. Schmidt, T.L. Windus, and M.S. Gordon, “Structural Trends in Silicon Atranes”, J. Am. Chem. Soc., 117, 7480 (1995). 220. J.H. Jensen and M.S. Gordon, “On the Number of Water Molecules Necessary to Stabilize the Glycine Zwitterion”, J. Am. Chem. Soc., 117, 8159 (1995). 221. R. Becerra, H.M. Frey, B.P. Mason, R. Walsh, and M.S. Gordon, “The Prototype Si−H Insertion Reaction of Silylene with Silane. Absolute Rate Constants, Temperature Dependence, RRKM Modelling and the Potential Energy Surface”, J. Chem. Soc. Faraday Trans. 91, 2723 (1995). 222. T. Taketsugu and M.S. Gordon, “Dynamic Reaction Path Study of SiH 4 + H − → SiH 5 − and the Berry Pseudorotation Mechanism”, J. Phys. Chem., 99, 14597 (1995). 223. G. Chaban, D.R. Yarkony, and M.S. Gordon, “On the Structure and Stability of Geometrical Isomers of N3F”, J. Chem. Phys., 103, 7983 (1995). 224. T. Taketsugu and M.S. Gordon, “Dynamic Reaction Path Analysis Based on an Intrinsic Reaction Coordinate”, J. Chem. Phys., 103, 10042 (1995). 225. T.J. Barton, J. Lin, S.I. Maghsoodi, M.D. Power, X. Zhang, Z. Ma, H. Shimizu, and M.S. Gordon, “Thermally-Induced 1,2-Shifts to Convert Olefins to Carbenes: Does Silicon Do it? If So, Why Not Carbon?”, J. Am. Chem. Soc., 117, 11695 (1995). 226. H. Shimizu and M.S. Gordon, “The Isomerization of Silylallene”, Organomet., 14, 3827 (1995). 227. S. Koseki, N. Matsunaga, M.W. Schmidt and M.S. Gordon, “Main Group Effective Nuclear Charges for Spin-Orbit Coupling Calculations”, J. Phys. Chem., 99, 12764 (1995). 228. N. Matsunaga and M.S. Gordon, “A Theoretical Study of NH4− and PH4−”, J. Phys. Chem., 99, 12773 (1995). 229. T.L. Windus, M.W. Schmidt, and M.S. Gordon, “Parallel Processing With the Ab Initio Program GAMESS”, in Toward Teraf lop Computing and New Grand Challenge Applications, R.J. Kalia and P. Vashishta, Eds., Nova Science Publishers (New York), 1995, 9.189. 230. G. Chaban and M.S. Gordon, “The Structure and Stability of M-H2 Complexes”, J. Phys. Chem., 100, 95 (1996). 231. M.S. Gordon and T.R. Cundari, “Effective Core Potential Studies of Transition Metal Bonding, Structure, and

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Reactivity”, Coord. Chem. Rev., 146, 87 (1996) (INVITED). M.S. Gordon, “Hydrogen Transfer in 7-Azaindole”, J. Phys. Chem., 100, 3974 (1996). J.A. Boatz and M.S. Gordon, “Bond-Stretch Isomerism in Tetrasilabicyclo[1.1.0]butane Derivatives”, Organomet., 15, 2118 (1996). M.D. Hack, R.G.A.R Maclagan, G.E. Scuseria, and M.S. Gordon, “An Ab Initio Study of TiC: A Comparison of Different Levels of Theory Including Density Functional Methods”, J. Chem. Phys., 104, 6628 (1996). T. Taketsugu and M.S. Gordon, “Reaction Path Hamiltonian Based on a Reaction Coordinate and a Curvature Coordinate”, J. Chem. Phys., 104, 2834 (1996). N. Matsunaga, S. Koseki, and M.S. Gordon, “Relativistic Potential Energy Surfaces of XH2 (X = C, Si, Ge, Sn, Pb) Molecules: Coupling of 1A1 and 3B1 States”, J. Chem. Phys., 104, 7988 (1996). W.S. Jenks, N. Matsunaga and M.S. Gordon, “Effects of Conjugation and Aromaticity on the Sulfoxide Bond”, J. Org. Chem., 61, 1275 (1996). M.S. Gordon, G. Chaban, and T. Taketsugu, “Interfacing Electronic Structure Theory With Dynamics”, J. Phys. Chem., 100, 11512 (1996). T. Kudo, F. Hashimoto, and M.S. Gordon, “Ab Initio Study of Cyclic Siloxanes (H2O)n: n = 3,4,5”, J. Comput. Chem., 17, 1163 (1996). P.N. Day, J.H. Jensen, M.S. Gordon, S.P. Webb, W.J. Stevens, M. Krauss, D. Garmer, H. Basch, and D. Cohen, “An Effective Fragment Method for Modeling Solvent Effects in Quantum Chemistry”, J. Chem. Phys., 105, 1968 (1996). M.S. Gordon, “Potential Energy Surfaces for IonMolecule Reactions”, in The Structure, Energetics and Dynamics of Organic Ions, T. Baer, C.Y. Ng, I. Powis, Eds.; WileySeries in Ion Chemistry and Physics, 1996, Chapter 6. W. Chen and M.S. Gordon, “Energy Decomposition Analyses for Many-Body Interaction and Application to Water Clusters”, J. Phys. Chem., 100, 14316 (1996). “Die Photochemischen Bildung des Chlorwasserstoffs. Dynamics of Cl + H2 → HCl + H on a New Potential Energy Surface: The Photosynthesis of Hydrogen Chloride Revisited 100 Years after Max Bodenstein,” T.C. Allison, S.L. Mielke, D.W. Schwenke, G.C. Lynch, M.S. Gordon, and D.G. Truhlar, in Gas-Phase Chemical Reaction Systems: Experiments and Models 100 Years after Max Bodenstein, J. Wolfrum, H.-R. Volpp, R. Rannacher, J. Warnatz, Eds.; Springer Series in Chemical Physics, Berlin, 1996, pp. 111−124. T.C. Allison, G.C. Lynch, D.G. Truhlar, and M.S. Gordon, “An Improved Potential Energy Surface for the H2Cl System and Its Use for Calculations of Rate Constants and Kinetic Isotope Effects”, J. Phys. Chem., 100, 13575 (1996). M.S. Gordon and J.H. Jensen, “Understanding the Hydrogen Bond Using Quantum Chemistry”, Acc. Chem. Res., 29, 536 (1996). J. Moc, K.A. Nguyen, and M.S. Gordon, “Isomers on the Si2CH4+ Potential Energy Surface”, Organomet., 15, 5391 (1996). DOI: 10.1021/acs.jpca.7b00176 J. Phys. Chem. A 2017, 121, 2721−2739



264. J.H. Jensen and M.S. Gordon, “An Approximate Formula for the Intermolecular Pauli Repulsion Between Closed Shell Molecules. II. Application to the Effective Fragment Potential Method”, J. Chem. Phys., 108, 4772 (1998). 265. J.W. Petrich, M.S. Gordon and M. Cagle, “Structure and Energetics of Ground State Hypericin: Comparison of Experiment and Theory”, J. Phys. Chem. A, 102, 1647 (1998). 266. G.N. Merrill and M.S. Gordon, “A Study of Small Water Clusters Using the Effective Fragment Potential (EFP) Method”, J. Phys. Chem. A, 102, 2650 (1998). 267. S.P. Webb and M.S. Gordon, “The Molecular Electronic Structure and Stability of the Isomers of Ti2H6”, J. Am. Chem. Soc., 120, 3846 (1998). 268. H. Nakano, K. Hirao and M.S. Gordon, “Analytic Energy Gradients for Multiconfigurational Self-Consistent Field Second-Order Quasidegenerate Perturbation Theory (MC-QDPT)”, J. Chem. Phys., 108, 5660 (1998). 269. J. Jacob, J.H. Espenson, J.H. Jensen, and M.S. Gordon, “1,3-Transposition of Allylic Alcohols by Methylrhenium Trioxide”, Organomet., 17, 1835 (1998). 270. M.W. Schmidt and M.S. Gordon, “The Construction and Interpretation of MCSCF Wave functions”, Ann. Rev. Phys. Chem., 49, 233 (1998) (INVITED). 271. M.S. Gordon, V.-A. Glezakou, and D.R. Yarkony, “Systematic Location of Intersecting Seams of Conical Intersection in Triatomic Molecules: The 12A′-22A′ Intersection in BH2”, J. Chem. Phys., 108, 5657 (1998). 272. J.A. Rusho, M.S. Gordon, N.H. Damrauer and R. Damrauer, “Computational Study of the Proton-Transfer Chemistry of the Silaacetylide Anion”, Organomet., 17, 3401 (1998). 273. M.S. Gordon and J.H. Jensen, “Wave functions and Chemical Bonding”, in The Encyclopedia of Computational Chemistry, P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, and P.R. Schreiner, Eds.; John Wiley and Sons, Chichester, Vol. 5, pp. 3198−3214, 1998. 274. S.P. Webb and M.S. Gordon, “The Effect of Spin−Orbit Coupling on the Magnetic Properties of H2Ti(μH)2TiH2”, J. Chem. Phys., 109, 919 (1998). 275. F. Raaii and M.S. Gordon, “Potential Energy Surfaces for the Bis-Silylation Reaction of Ethylene”, J. Phys. Chem. A, 102, 4666 (1998). 276. T. Taketsugu, T. Yanai, K. Hirao, and M.S. Gordon, “Dynamic Reaction Path Study of SiH4 + F− and the Berry Pseudorotation with Valley-Ridge Inflection”, THEOCHEM (Huzinaga Special Issue), 451, 163 (1998). 277. K.R. Glaesemann and M.S. Gordon, “Investigation of a Grid-Free Density Functional Theory (DFT) Approach”, J. Chem. Phys., 108, 9959 (1998). 278. T. Kudo and M.S. Gordon, “Ab Initio Molecular Orbital Study of TiH2O and TiH3OH”, J. Phys. Chem. A, 102, 6967 (1998). 279. T. Kudo and M.S. Gordon, “Theoretical Studies of the Mechanism for the Synthesis of Silsesquioxanes. I. Hydrolysis and Initial Condensation”, J. Am. Chem. Soc., 120, 11432 (1998). 280. B.M. Bode, F. Raaii, and M.S. Gordon, “The Effect of Catalysts on the Hydrosilylation and Bis-Silylation Reactions”, ACS Symposium Series 721, D. Truhlar, K. Morokuma, Eds., 1998.

247. J.H. Jensen and M.S. Gordon, “An Approximate Formula For the Intermolecular Pauli Repulsion Between Closed Shell Molecules”, Mol. Phys., 89, 1313 (1996). 248. W. Chen and M.S. Gordon, “The Effective Fragment Model for Solvation: Internal Rotation in Formamide”, J. Chem. Phys., 105, 11081 (1996). 249. M.S. Gordon, D.R. Gano, and E. Curtiss, “Potential Energy Surfaces for Hydrogen Abstractions From Acetic Acid”, J. Am. Chem. Soc., 118, 11592 (1996). 250. F. Rioux, M.W. Schmidt, and M.S. Gordon, “Molecular Structures for Azatitanatranes”, Organomet., 15, 5769 (1997). 251. J. Moc and M.S. Gordon, “A Theoretical Study of the Interaction of Fe+ with Silene”, Organomet., 16, 27 (1997). 252. C.S. Maierle, G.C. Schatz, M.S. Gordon, P. McCabe, and J.N.L. Connor, “Coupled Potential Energy Surfaces and Quantum Reactive Scattering for the Cl(2P) + HCl → ClH + Cl(2P) Reaction”, J. Chem. Soc. Faraday Trans. II, 93, 709 (1997). 253. T. Taketsugu and M.S. Gordon, “An Ab Initio Study of the Reaction Mechanism of Co+ + NH3”, J. Chem. Phys., 106, 8504 (1997). 254. G. Chaban. M.S. Gordon, and K.A. Nguyen, “Potential Energy Surfaces for Dissociation Reactions of High Energy Isomers of N2O2”, J. Phys. Chem. A, 101, 4283 (1997). 255. G. Chaban and M.S. Gordon, “Theoretical Study of van der Waals Complexes of Al Atom with N2”, J. Chem. Phys., 107, 2160 (1997). 256. G. Chaban, M.W. Schmidt, and M.S. Gordon, “Approximate Second Order Method for Orbital Optimization of SCF and MCSCF Wavefunctions”, Theor. Chem. Acc., 97, 88 (1997). 257. G. Chaban, M.S. Gordon, and D.R. Yarkony, “Conical Intersections and Nonadiabatic Recrossing in the Reactions Al( 2P) + H2 → AlH 2(12 A′, 2 2A′) → AlH2(X2A1) or AlH(X1∑+) + H”, J. Phys. Chem. A, 101, 7953 (1997). 258. V.-A. Glezakou and M.S. Gordon, “Structure, Bonding and Heats of Formation for Silatitanacyclobutanes”, J. Phys. Chem. A, 101, 8714 (1997). 259. G. Chaban and M.S. Gordon, “The Structure and Stability of van der Waals Complexes of Al with H2”, Chem. Phys. Lett., 278, 195 (1997). 260. M.S. Gordon, T.J. Barton, and H. Nakano, “The Ring Opening of Silacyclobutane”, J. Am. Chem. Soc., 119, 11966 (1997). 261. T.J. Barton, J. Lin, S. Ijadi-Maghsoodi, M.D. Power, X. Zhang, H. Shimizu, and M.S. Gordon, “More Compelling Evidence that Silicon is Better Than Carbon: The Thermal Isomerization of Olefins to Carbenes”, Organosilicon Chemistry. III. From Molecules to Materials. Editors, N. Auner and J. Weis, Proceedings of III Munuch Silicon Days, Munich Germany pp. 17−24. 1997. 262. J.A. Rusho, M.S. Gordon, N.H. Damrauer, and R. Damrauer, “A Computational Study of the Proton Transfer Chemistry of the Silaformyl Anion”, J. Am. Chem. Soc., 120, 2124 (1998). 263. B.M. Bode, P.N. Day, and M.S. Gordon, “The Catalyzed Hydrosilylation Reaction”, J. Am. Chem. Soc., 120, 1552 (1998). 2728




281. T. Takata, T. Taketsugu, K. Hirao and M.S. Gordon, “Ab Initio Potential Energy Surface by Modified Shepard Interpolation: Application to the CH3 + H2 → CH4 + H Reaction”, J. Chem. Phys., 109, 4281 (1998). 282. S. Koseki, M.W. Schmidt and M.S. Gordon, “Effective Nuclear Charges for the First- Through Third-Row Transition Metal Elements in Spin-Orbit Calculations”, J. Phys. Chem. A, 102, 10431 (1998). 283. N. Al-Rubaiey, I.W. Carpenter, R. Walsh, R. Becerra and M.S. Gordon, “Direct Gas Phase Kinetic Studies of Silylene Addition Reactions: SiH2 + C3H6, SiH2 + iC4H8, and SiMe2 + C2H4”, J. Phys. Chem. B, 102, 8564 (1998). 284. M.S. Gordon, M.W. Schmidt, G.M. Chaban, K. R. Glaesemann, W.J. Stevens, and C. Gonzalez, “A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wavefunctions”, J. Chem. Phys., 110, 4199 (1999). 285. K.R. Glaesemann and M.S. Gordon, “Evaluation of Gradient Corrections in Grid-Free Density Functional Theory”, J. Chem. Phys., 110, 6580 (1999). 286. K.R. Glaesemann, M.S. Gordon, and H. Nakano, “A Study of FeCO+ with Correlated Wavefunctions”, PCCP, 1, 967 (1999). 287. G.M. Chaban and M.S. Gordon, “The Ground and Excited State Hydrogen Transfer Potential Energy Surface in 7-Azaindole”, J. Phys. Chem. A, 103, 185 (1999). 288. B.M. Bode and M.S. Gordon, “The Catalyzed Hydrosilylation Reaction: Substituent Effects”, Theor. Chem. Acc., 102, 366 (1999). 289. J. Shoemaker, L.W. Burggraf and M.S. Gordon, “SIMOMM: An Integrated Molecular Orbital/Molecular Mechanics Optimization Scheme for Surfaces”, J. Phys. Chem. A, 103, 3245 (1999). 290. B.M. Bode and M.S. Gordon, “MacMolPlt: A Graphical User Interface for GAMESS”, J Mol. Graph., 16, 133 (1999). 291. S.P. Webb and M.S. Gordon, “Solvation of the Menshutkin Reaction: A Rigorous Test of the Effective Fragment Model”, J. Phys. Chem. A, 103, 1265 (1999). 292. S.P. Webb and M.S. Gordon, “Intermolecular SelfInteractions of the Titanium Tetrahalides TiX4 (X = F, Cl, Br)”, J. Am. Chem. Soc., 121, 2552 (1999). 293. C. Peterson and M.S. Gordon, “The Solvation of Sodium Chloride: An Effective Fragment Study of NaCl(H2O)n”, J. Phys. Chem. A, 103, 4162 (1999). 294. M.S. Gordon, B.M. Bode, T. Kudo, and G. Chung, “Titanium-Main Group Chemistry”, in Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Synthesis, M.D. Allendorf, M.R. Zachariah, L. Mountziaris, and A.H. McDaniel, Eds., Wiley, 1999. 295. G.D. Fletcher, M.W. Schmidt, and M.S. Gordon, “Developments in Parallel Electronic Structure Theory”, Adv. Chem. Physics, 110, 267 (1999) (INVITED). 296. G. Merrill and M.S. Gordon, “On the Question of Empirical Corrections in Ab Initio Model Chemistries”, J. Chem. Phys., 110, 6154 (1999). 297. C.H. Choi, J. Ivanic, M.S. Gordon, and K. Ruedenberg, “Direct Recurrence Relations for the Rapid and Stable Determination of Rotation Matrices between Spherical Harmonics”, J. Chem. Phys., 111, 8825 (1999).

298. D.G. Fedorov, M. Evans, Y. Song, M.S. Gordon and C.Y. Ng, “An Experimental and Theoretical Study of the Spinorbit Interaction for CO+(A2∏3/2,1/2, v+ = 0−41) and O2+ (X2∏3/2,1/2, v+ = 0−38)”, J. Chem. Phys., 111, 6413 (1999). 299. H. Tan, A. Yoshikawa, M.S. Gordon, and J.H. Espenson, “An Experimental and Theoretical Study of Oxygen Insertion into Trialkylsilanes by Methyltrioxorhenium Catalyst”, Organomet., 18, 4753 (1999). 300. G. Chung and M.S. Gordon, “Theoretical Study of Addition Reactions of SiX2 to Acetylene (X = H, CH3, tBu, Cl, F): Reaction Barrier”, Organomet., 18, 4881 (1999). 301. C.H. Choi and M.S. Gordon, “Cycloaddition of 1,3Cyclohexadiene on the Silicon (001) Surface”, J. Am. Chem. Soc., 121, 11311 (1999). 302. B.M. Bode and M.S. Gordon, “Fast Computation of Analytical Second Derivatives with Effective Core Potentials: Application to Si8C12, Ge8C12 and Sn8C12”, J. Chem. Phys., 111, 8778 (1999). 303. M.W. Schmidt, M.S. Gordon, and J.A. Boatz, “Cubic Fuels?”, Int. J. Quantum Chem., 76, 434 (2000). 304. P.N. Day, R. Pachter, M.S. Gordon and G.N. Merrill, “A Study of Water Clusters Using the Effective Fragment Potential and Monte Carlo Simulated Annealing”, J. Chem. Phys., 112, 2063 (2000). 305. M.S. Gordon and J.H. Jensen, “Perspective on ‘The Physical Nature of the Chemical Bond’, by Klaus Ruedenberg”, Theor. Chem. Acc., 103, 248 (2000). 306. J. Shoemaker, L.W. Burggraf, and M.S. Gordon, “An Ab Initio Study of the Structure of the Si(100) Surface”, J. Chem. Phys., 112, 2994 (2000). 307. D.G. Fedorov and M.S. Gordon, “A Study of the Relative Importance of One and Two Electron Contributions to Spin-Orbit Coupling”, J. Chem. Phys., 112, 5611 (2000). 308. M.W. Schmidt, G.D. Fletcher, B.M. Bode and M.S. Gordon, “The Distributed Data Interface in GAMESS”, Comput. Phys. Comm., 128, 190 (2000). 309. D. Fedorov and M.S. Gordon, “A Theoretical Study of the Reaction Path for Cobalt Cation with Propane”, J. Phys. Chem. A, 104, 2253 (2000). 310. T. Kudo and M.S. Gordon, “Theoretical Studies of the Mechanism for the Synthesis of Silsesquioxanes. 2. Cyclosiloxanes (D3 and D4)”, J. Phys. Chem. A, 104, 4058 (2000). 311. M.A. Freitag, M.S. Gordon, J.H. Jensen and W.J. Stevens, “Evaluation of charge penetration between distributed multipolar expansions”, J. Chem. Phys., 112, 7300 (2000). 312. J. Moc, D.G. Fedorov and M.S. Gordon, “A Theoretical Study of the Reaction of Ti+ with Ethane”, J. Chem. Phys., 112, 10247 (2000). 313. K.R Glaesemann and M.S. Gordon, “Auxiliary basis sets for grid-free density functional theory”, J. Chem. Phys., 112, 10738 (2000). 314. G. Chung, M.W. Schmidt and M.S. Gordon, “An Ab Initio Study of Potential Energy Surfaces for N8 Isomers”, J. Phys. Chem. A, 104, 5647 (2000). 315. P. Bandyopadhyay and M.S. Gordon, “A Combined Discrete/Continuum Solvation Model: Application to Glycine”, J. Chem. Phys., 113, 1104 (2000). 316. K. Yagi, T. Taketsugu, K. Hirao and M.S. Gordon, “Direct Vibrational Self-Consistent Field Method: 2729



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Applications to H2O and H2CO”, J. Chem. Phys., 113, 1005 (2000). M. Pak and M.S. Gordon, “Full CI and CASSCF spin density in boron and carbon atoms”, J. Chem. Phys., 113, 4238 (2000). G. Chung, M.V. Pak, M.S. Gordon, and S. Kass, “Theoretical Study of 2-oxo-3,5- and 4-oxo-2,5-cyclohexadienylidene: Molecular and Electronic Structures”, J. Phys. Chem. A, 104, 11822 (2000). M.S. Gordon, J. Shoemaker and L.W. Burggraf, “Reply to ‘Comment on “An ab initio cluster study of the structure of the Si(100) surface” [J. Chem. Phys., 112, 2994 (2000)]’”, J. Chem. Phys., 113, 9355 (2000). M.S. Gordon, S.P. Webb, T. Kudo, B.M. Bode, J. Moc, D.G. Fedorov, and G. Chung, “Titanium Chemistry”, Computational Organometallic Chemistry, T.R. Cundari, Ed., Marcel-Dekker, Inc. NY, 2001. M.S. Gordon, M.A. Freitag, P. Bandyopadhyay, J.H. Jensen, V. Kairys, and W.J. Stevens, “The Effective Fragment Potential Method: A QM-Based MM Approach to Modelling Environmental Effects in Chemistry”, J. Phys. Chem. A (Feature Article), 105, 293 (2001). C.H. Choi, L. Ruedenberg and M.S. Gordon, “A New Parallel Optimal-parameter Fast Multipole Method”, J. Comput. Chem., 22, 1484 (2001). Y. Jung, C.H. Choi and M.S. Gordon, “Adsorption of Water on the Si(100) Surface: An Ab Initio and QM/ MM Cluster Study”, J. Phys. Chem. B, 105, 4039 (2001). C.H. Choi and M.S. Gordon, “Chemistry on Silicon Surfaces”, The Chemistry of Organic Silicon Compounds, Vol. 3, Z. Rappaport and Y. Apeloig, Eds., p. 821 (2001). A. Yoshikawa, M.S. Gordon, V.F. Sidorkin and V.A. Pestunovich, “Proton Affinity of the Silatranes and Their Analogs”, Organomet., 20, 927 (2001). M.V. Pak and M.S. Gordon, “The Potential Energy Surfaces for AlO2 using Multi-reference Wave Functions”, Chem. Phys. Lett., 344, 236 (2001). A. Datta, P. Bandyopadhyay, J. Wen, J.W. Petrich, and M.S. Gordon, “Coupling of Large-Amplitude Side Chain Motions to the Excited-State H-Atom Transfer of Perylene Quinones: Application of Theory and Experiment to Calphostin C”, J. Phys. Chem. A, 105, 1057 (2001). D.G. Fedorov, M.S. Gordon, Y. Song, and C.Y. Ng, “A Theoretical Study of Spin-Orbit Coupling Constants for O2+(A2Π3/2,1/2u, v+ = 0−17 and a4∏5/2,3/2,1/2,‑1/2u, v+ = 0−25)”, J. Chem. Phys., 115, 9606 (2001). J. Rintelman and M.S. Gordon, “Structure and Energetics of the Silicon Carbide Clusters SiC3 and Si2C2”, J. Chem. Phys., 115, 1795 (2001). B.M. Showalter, A. Datta, P.K. Chowdhury, J. Park, P. Bandyopadhyay, S. Kesavan, G.A. Kraus, M.S. Gordon and J. Petrich, “Identification of a Vibrational Frequency Corresponding to H-Atom Translocation in Hypericin”, Photochem. Photobiol., 74, 157 (2001). S. Koseki, D.G. Fedorov, M.W. Schmidt and M.S. Gordon, “Spin-Orbit Splittings in the Third-Row Transition Elements: Comparison of Effective Nuclear Charge and Full Breit-Pauli Calculations”, J. Phys. Chem. A, 105, 8262 (2001). T.I. Solling, D.M. Smith, L. Radom, M.A. Freitag, and M.S. Gordon, “Multi-reference equivalents of the G2 and

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G3 methods using reduced Møller-Plesset orders”, J. Chem. Phys., 115, 8758 (2001). T. Kudo and M.S. Gordon, “Structures and Stabilities of Titanium Silsesquioxanes”, J. Phys. Chem. A, 105, 11276 (2001). D.G. Fedorov and M.S. Gordon, “Speeding Up SpinOrbit Calculations”, ACS Symposium Series 828, LowLying Potential Energy Surfaces, M.R. Hoffmann and K.G. Dyall, Ed., Oxford Press, 2002. G.D. Fletcher, M.S. Gordon and R.S. Bell, “Gradient of the ZAPT2 Energy”, Theor. Chem. Acc., 107, 57 (2002). Y. Alexeev, R.A. Kendall and M.S. Gordon, “The Distributed Data SCF”, Comput. Phys. Commun., 143, 69 (2002). S. Koseki, Y. Ishihara, H. Umeda, D.G. Fedorov, and M.S. Gordon, “Dissociation Potential Curves of LowLying States in Transition Metal Hydrides. I. Hydrides of Group IV”, J. Phys. Chem. A, 106, 785 (2002). P. Bandyopadhyay, B. Mennucci, J. Tomasi, and M.S. Gordon, “An Effective Fragment − Polarizable Continuum Approach to Solvation: Theory and Application to Glycine”, J. Chem. Phys., 116, 5023 (2002). V.-A. Glezakou, J.A. Boatz, and M.S. Gordon, “Structure and Thermodynamics of Carbon- and Carbon/Siliconprecursors to Nanostructures”, J. Am. Chem. Soc., 124, 6144 (2002). C.H. Choi, D.-J. Liu, J.W. Evans, and M.S. Gordon, “Passive and Active Oxidation of Si(100) by Atomic Oxygen: A Theoretical Study of Possible Reaction Mechanisms”, J. Am. Chem. Soc., 124, 8730 (2002). C.H. Choi and M.S. Gordon, “Cycloaddition Reactions of Acrylonitrile on the Si(100) Surface”, J. Am. Chem. Soc., 124, 8730 (2002). M. Freitag and M.S. Gordon, “On the Electronic Structure of Bis(η5−Cyclopentadienyl) Titanium”, J. Phys. Chem., 106, 7921 (2002). G. Mills, M.S. Gordon and H. Metiu, “The Adsorption of Oxygen on Neutral and Negative Aun Clusters (n = 2− 5)”, Chem. Phys. Lett., 359, 493 (2002). T. Kudo and M.S. Gordon, “Exploring the Mechanism for the Synthesis of Silsesquioxanes. 3. The Effect of Substituents and Water”, J. Phys. Chem. A, 106, 11347 (2002). S.A. Varganov, P.V. Avramov, S.G. Ovchinnikov, and M.S. Gordon, “A Study of the Isomers of C36 Fullerene using Single and Multireference MP2 Perturbation Theory”, Chem. Phys. Lett., 362, 380 (2002). B. Tejerina and M.S. Gordon, “Insertion Mechanism of N2 and O2 into Tn (n = 8, 10, 12)-Silsesquioxane Framework”, J. Phys. Chem. A, 106, 11764 (2002). Y. Jung, Y. Akinaga, K.D. Jordan, and M.S. Gordon, “An Ab Initio Study of the Structure of Two-, Three- and Five-dimer Silicon Clusters: An Approach to the Si(100) Surface”, Theor. Chem. Acc., 109, 268 (2003). G. Chung and M.S. Gordon, “MCSCF Study of Multiple Bonding between Ti and Main Group Elements C, Si, N and P”, Organomet., 22, 42 (2003). M.V. Pak and M.S. Gordon, “Hyperfine Coupling Tensors for Multi-configurational Quasi-degenrate Perturbation Theory (MCQDPT)”, J. Chem. Phys., 118, 40 (2003). DOI: 10.1021/acs.jpca.7b00176 J. Phys. Chem. A 2017, 121, 2721−2739



350. C. Aikens and M.S. Gordon, “Electronic Structure and Properties of Y2Ti(μ-X)2TiY2 (X,Y = H, F, Cl, Br) Isomers”, J. Phys. Chem. A, 107, 104 (2003). 351. S.A. Varganov, R.M. Olson, M.S. Gordon, G. Mills and H. Metiu, “Oxygen Adsorption on Au clusters: A Reply to a Comment by W.T. Wallace, A.J. Leavitt and R.J. Whetten,” Chem. Phys. Lett., 368, 778 (2003). 352. W.L. Hase, K. Song and M.S. Gordon, “Direct Dynamics Simulations”, Comput. Sci. Eng., 5, 36 (2003). 353. M.V. Pak and M.S. Gordon, “Potential Energy Surfaces for the Al + O2 Reaction”, J. Chem. Phys., 118, 4471 (2003). 354. D.R. Reed, M.C. Hare, A. Fattahi, G. Chung, M.S. Gordon and S.R. Kass, “α,2-, α,3-, and α,4-Dehydrophenol Radical Anions: Formation, Reactivity, and Energetics Leading to the Heats of Formation of α,2-, α,3-, and α,4-Oxocyclohexadienylidene”, J. Am. Chem. Soc., 125, 4643 (2003). 355. I. Adamovic, M.A. Freitag and M.S. Gordon, “Density Functional Theory Based Effective Fragment Potential”, J. Chem. Phys., 118, 6725 (2003). 356. M.S. Gordon, “Theory (Energies and Potential Energy Surfaces)”, in The Encyclopedia of Mass Spectrometry, Vol. 1, Theory and Ion Chemistry, P.B. Armentrout, Ed.; Elsevier, Amsterdam, 2003. 357. S.A. Varganov, R.M. Olson, M.S. Gordon, and H. Metiu, “The Interaction of Oxygen with Small Gold Clusters”, J. Chem. Phys., 119, 2531 (2003). 358. C.M. Aikens, S.P. Webb, R. Bell, G.D. Fletcher, M.W. Schmidt, and M.S. Gordon, “A Derivation of the Frozenorbital Unrestricted Open Shell and Restricted Closed Shell MP2 Analytic Gradient Expressions”, Theor. Chem. Acc., 110, 233 (2003). 359. Z. Gan, Y. Alexeev, R.A. Kendall, and M.S. Gordon, “The Parallel Implementation of a Full CI Program”, J. Chem. Phys., 119, 47 (2003). 360. G. Mills, M.S. Gordon, and H. Metiu, “Oxygen Adsorption on Au Clusters and Rough Au(111) Surface: The Role of Surface Flatness, Electron Confinement, Excess Electrons and Band Gap”, J. Chem. Phys., 118, 4198 (2003). 361. H.M. Netzloff, M.S. Gordon, K. Christe, A. Vij, W.W. Wilson, V. Vij, and J.A. Boatz, “On the Existence of FN5: A Theoretical and Experimental Study”, J. Phys. Chem. A, 107, 6638 (2003). 362. Y. Alexeev and M.S. Gordon, “A Theoretical Study of the Bis-silylation Reaction of Ethylene Catalyzed by Titanium Cichloride”, Organomet., 22, 4111 (2003). 363. D.G. Fedorov, S. Koseki, M.W. Schmidt and M.S. Gordon, “Spin-orbit Coupling in Molecules: Chemistry Beyond the Adiabatic Approximation”, Int. Revs Phys. Chem., 22, 551 (2003). 364. Y. Jung, Y. Shao, M.S. Gordon, D. Doren, and M. HeadGordon, “Are both symmetric and buckled on Si(100) minima? Density functional and multi-reference perurbation theory calculations”, J. Chem. Phys., 119, 10917 (2003). 365. W.C. Lu, C.Z. Wang, V. Nguyen, M.W. Schmidt, M.S. Gordon and K.M. Ho, “Structures and Fragmentation of Small Silicon Oxide Clusters by ab initio Calculations”, J. Phys. Chem. A, 107, 6936 (2003). 366. D.A. Dixon, D. Feller, K.O. Christe, W.W. Wilson, A. Vij, V. Vij, H.D.B. Jenkins, R.M. Olson, and M.S. Gordon,

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“Enthalpies of Formation of Gas Phase N3, N3−, N5+, and N5− from Ab Initio Molecular Orbital Theory, Stability Predictions for N5+N3− and N5+N5−, and Experimental Evidence for the Instability of N5+N3−”, J. Am. Chem. Soc., 126, 834 (2003). T. Kudo and M.S. Gordon, “Ab initio Study of the Catalytic Reactivity of Titanosilsesquioxanes and Titanosiloxanes”, J. Phys. Chem. A, 107, 8756 (2003). H. Tamura and M.S. Gordon, “Multi-configurational SCF Study of the SiC (001) Surface”, J. Chem. Phys., 119, 10318 (2003). R.M. Olson, M.W. Schmidt, M.S. Gordon, and A.P. Rendell, “Enabling the Efficient Use of SMP Clusters: The GAMESS/DDI Model”, Proc. Supercomputing, 2003. D. Fedorov, M.W. Schmidt, S. Koseki, and M.S. Gordon, “Spin-Orbit Coupling and Applications to Chemistry”, in “Recent Advances in Relativistic Molecular Theory”, Vol. 5, K. Hirao and Y. Ishikawa, Eds.; World Scientific, Singapore, pp. 107−136, 2004. D.G. Fedorov, R.M. Olson, K. Kitaura, M.S. Gordon, and S. Koseki, “A New Hierarchical Parallelization Scheme: Generalized Distributed Data Interface (GDDI), and an Application to the Fragment Molecular Orbital Method (FMO)”, J. Comp. Chem., 25, 872 (2004). M.A. Freitag, B. Hillman, and M.S. Gordon, “Predicting Shielding Constants in Solution using Gauge-invariant Atomic Orbital Theory and the Effective Fragment Potential Method”, J. Chem. Phys., 120, 1197 (2004). C.H. Choi and M.S. Gordon, “Theoretical Studies of Silicon Surface Reactions with Main Group Adsorbates”, in Computational Materials Chemistry: Methods and Applications, L.A. Curtiss and M.S. Gordon, Eds.; pp. 125−190 (2004). P. Zapol, L.A. Curtiss, H. Tamura and M.S. Gordon, “Theoretical Studies of Growth Reactions on Diamond Surfaces”, in Computational Materials Chemistry: Methods and Applications, L.A. Curtiss and M.S. Gordon, Eds.; pp. 266−307 (2004). M.A. Albao, D.-J. Liu, C.H. Choi, M.S. Gordon, and J.W. Evans, “Atomistic Modeling of Morphological Evolution Due to Competition Between Oxidation and Etching of Si(100)”, Surf. Sci., 555, 51 (2004). C.M. Aikens and M.S. Gordon, “Parallel Unrestricted MP2 Analytic Gradients using the Distributed Data Interface”, J. Phys. Chem. A, 108, 3103 (2004). S.A. Varganov, R.M. Olson, M.S. Gordon, G. Mills, and H. Metiu, “A Study of the Reactions of Molecular Hydrogen with Small Gold Clusters”, J. Chem. Phys., 120, 5169 (2004). I. Adamovic and M.S. Gordon, “Potential Energy Surfaces for the Reactions Si + O2”, J. Phys. Chem. A, 108, 8395 (2004). J.M. Rintelman and M.S. Gordon, “Adsorption of Acetylene on Si(100)-(2x1)”, J. Phys. Chem. B, 108, 7820 (2004). S. Koseki, Y. Ishihara, D.G. Fedorov, M.W. Schmidt and M.S. Gordon, “Dissociation Potential Curves of LowLying States in Transitions Metals. II. Hydrides of Groups 3 and 5”, J. Phys. Chem. A, 108, 4707 (2004). S. Chretien, M.S. Gordon, and H. Metiu, “Binding of Propene on Small Gold Clusters and on Au(111): DOI: 10.1021/acs.jpca.7b00176 J. Phys. Chem. A 2017, 121, 2721−2739


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Simple Rules for Binding Sites and Relative Binding Energies”, J. Chem. Phys., 121, 3756 (2004). K. Yagi, K. Hirao, T. Taketsugu, M.W. Schmidt, and M.S. Gordon, “Ab Initio Vibrational State Calculations with a Quartic Force Field: Applications to H2CO, C2H2, CH3OH, CH3CCH, and C6H6”, J. Chem. Phys., 120, 1383 (2004). H.M. Netzloff and M.S. Gordon, “The Effective Fragment Potential: Small Clusters and Radial Distribution Function”, J. Chem. Phys., 121, 2711 (2004). J. Song, M.S. Gordon, C.A. Deakyne, and W. Zheng, “Theoretical Investigation of Acetylcholine (ACh) and Acetylthiocholine (ATCh) Using ab initio and Effective Fragment Potential Methods”, J. Phys. Chem. A, 108, 11419 (2004). H. Netzloff and M.S. Gordon, “Fast Fragments: The Development of a Parallel Effective Fragment Potential Method”, J. Comput. Chem., 25, 1926 (2004). I. Adamovic and M.S. Gordon, “Molecular Structures and Potential Energy Surfaces for IHI−·Arn (n = 1−7)”, J. Phys. Chem. A, 108, 11042 (2004). S. Chretien, M.S. Gordon, and H. Metiu, “Density Functional Study of the Adsorption of Propene on Silver Clusters, Agmq (m = 1−5; q = 0,1)”, J. Chem. Phys., 121, 9925 (2004). S. Chretien, M.S. Gordon, and H. Metiu, “Density Functional Study of the Adsorption of Propene on Mixed Gold−Silver Clusters AunAgm: Propensity Rules for Binding”, J. Chem. Phys., 121, 9931 (2004). Z.M. Loh, R.L. Wilson, D.A. Wild, E.J. Bieske, and M.S. Gordon, “Structures of F(CH4)n and Cl(CH4)n (n = 1,2) Anion Clusters Elucidated Through Ab Initio Calculations and Infrared Spectra”, Aust. J. Chem., 57, 1157 (2004). R.M. Olson, S. Varganov, M.S. Gordon, H. Metiu, S. Chretien, P. Piecuch, K. Kowalski, S. Kucharski, and M. Musial, “Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?”, J. Am. Chem. Soc., 127, 1047 (2005). J.M. Rintelman, I. Adamovic, S. Varganov, and M.S. Gordon, “Multi-Reference Second-Order Perturbation Theory: How Size Consistent is “Almost Size Consistent”?”, J. Chem. Phys., 122, 044105 (2005). I. Adamovic and M. S. Gordon, “Dynamic Polarizability, Dispersion Coefficient C6, and Dispersion Energy in the Effective Fragment Potential Method”, Mol. Phys., 103, 379 (2005). Y. Jung and M.S. Gordon, “Cycloaddition of Benzene on Si(100) and its Surface Conversion”, J. Am. Chem. Soc., 127, 3131 (2005). I. Adamovic and M.S. Gordon, “Solvent Effects on the SN2 Reaction: Application of the Density Functional Theory-Based Effective Fragment Potential Method”, J. Phys. Chem. A, 109, 1629 (2005). K. Das, M. Halder, P.K. Chowdhury, J. Park, Y. Alexeev, M.S. Gordon, and J.W. Petrich, “Hypericin and its Perylene Quinone Analogs: Probing Structure, Dynamics, and Interactions with the Environment”, Adv. Photochem., 28, 1 (2005). M.S. Gordon and M.W. Schmidt, “Advances in Electronic Structure Theory: GAMESS a Decade Later”, Theory and Applications of Computational

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Chemistry, Ch. 41, C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria, Eds., Elsevier, 2005. H.S. Lee, C.H. Choi, and M.S. Gordon, “Comparative Study of Surface Cycloadditions of Ethylene and 2Butene on the Si(100)-2x1 Surface”, J. Am. Chem. Soc., 109, 5067 (2005). M.A. Albao, M.M.R. Evans, J. Nogami, D. Zorn, M.S. Gordon, and J.W. Evans, “Monotonically Decreasing Size Distributions for One-dimensional Ga Rows on Si(100)”, Phys. Rev. B, 72, 035426 (2005). H. Tamura and M.S. Gordon, “Ab Initio Study of Nucleation on the Diamond (100) Surface during Chemical Vapor Deposition with Methyl and H Radicals”, Chem. Phys. Lett., 406, 197 (2005). D.D. Kemp and M.S. Gordon, “Theoretical Study of the Solvation of Fluorine and Chlorine Anions by Water”, J. Phys. Chem. A, 109, 7688 (2005). M.A. Albao, D.-J. Liu, C.H. Choi, M.S. Gordon, and J.W. Evans, “Competitive Etching and Oxidation of Vicinal Si(100) Surfaces”, MRS Proceedings, Vol. 859E JJ3.6 (2005). T. Taketsugu, K. Yagi, and M.S. Gordon, “A Vibrational Analysis of the 7-Azaindole-Water Complex: Anharmonicities Using the Quartic Force Field”, Int. J. Quantum Chem., 104, 758 (2005). T. Kudo, K. Machada, and M.S. Gordon, “Exploring the Mechanism for the Synthesis of Silsesquioxanes. 4. The Synthesis of T8”, J. Phys. Chem. A, 109, 5424 (2005). H.S. Lee, C.H. Choi, and M.S. Gordon, “Cycloaddition Isomerizations of Adsorbed 1,3-Cyclohexadiene on the Si(100)-2x1 Surface: First Neighbor Interactions”, J. Am. Chem. Soc., 127, 8485 (2005). P.V. Avramov, I. Adamovic, K.-M. Ho, C.Z. Wang, W.C. Lu, and M.S. Gordon, “Potential Energy Surfaces of SimOn Cluster Formation and Isomerization”, J. Phys. Chem. A, 109, 6294 (2005). G. Krishnamoorthy, S.P. Webb, T. Nguyen, P.K. Chowdhury, M. Halder, N.J. Wills, S. Carpenter, G.A. Kraus, M.S. Gordon, and J.W. Petrich, “Synthesis of Hydroxy and Methoxy Perylene Quinones, Their Spectroscopic and Computational Characterization, and Their Antiviral Activity”, Photochem. Photobiol., 81, 924 (2005). R. Becera, S.-J. Bowes, J.S. Ogden, J.P. Cannady, I. Adamovic, M.S. Gordon, M.J. Almond, and R. Walsh, “Time-Resolved Gas-Phase Kinetic and Quantum Chemical Studies of the Reaction of Silylene with Oxygen”, Phys. Chem. Chem. Phys., 7, 2900 (2005). M.W. Schmidt, M.S. Gordon, and J.A. Boatz, “Triazolium-Based Energetic Ionic Liquids”, J. Phys. Chem. A, 109, 7285 (2005). Z.M. Loh, R.L. Wilson, D.A. Wild, E. Bieske, and M.S. Gordon, “Infrared Spectra and Ab Initio Calculations for the Cl(CH4)n (n = 1,10) Anion Clusters”, J. Phys. Chem. A, 109, 8481 (2005). M. Albao, D.-J. Liu, M.S. Gordon, and J.W. Evans, “Simultaneous Etching and Oxidation of Vicinal Si(100) Surfaces: Atomistic Lattice-Gas Modeling of Morphological Evolution”, Phys. Rev. B, 72, 195420 (2005). C.M. Aikens and M.S. Gordon, “Influence of Multi-atom Bridging Ligands on the Electronic Structure and Magnetic Properties of Homodinuclear Titanium Molecules”, J. Phys. Chem. A, 109, 11885 (2005). DOI: 10.1021/acs.jpca.7b00176 J. Phys. Chem. A 2017, 121, 2721−2739



431. M.A. Albao, M.M.R. Evans, J. Nogami, D. Zorn, M.S. Gordon, and J.W. Evans, “Reply to ‘Comment on “Monotonically decreasing size distributions for onedimensional Ga rows on Si(100)”’”, Phys. Rev. B, 74, 1 (2006). 432. H. Li, H.M. Netzloff and M.S. Gordon, “Gradients of the Polarization Energy in the Effective Fragment Potential Method”, J. Chem. Phys., 125, 194103 (2006). 433. M.S. Gordon, K. Ruedenberg, M.W. Schmidt, L. Bytautas, T.J. Dudley, T. Nagata, R. Olson, and S. Varganov, “Scalable Correlated Electronic Structure Theory”, J. Phys. Conf. Series, 46, 229 (2006). 434. Z. M. Loh, R. L. Wilson, D. A. Wild, E. J. Bieske, J. M. Lisy, B. Njegic, and M. S. Gordon, “Infrared Spectra and Ab Initio Calculations for the F--(CH4)n (n = 1−8) Anion Clusters”, J. Phys. Chem A, 110, 13736 (2006). 435. L. Slipchenko and M.S. Gordon, “Electrostatic Energy in the Effective Fragment Potential (EFP) Method. Theory and Application to Benzene Dimer”, J. Comput. Chem., 28, 276 (2007). 436. Y. Alexeev, M.W. Schmidt, T.L. Windus, M.S. Gordon, “A Parallel Distributed Data CPHF Algorithm for Analytic Hessians”, J. Comput. Chem., 28, 1685 (2007). 437. Y. Ge, M.S. Gordon, F. Battaglia, and R.O. Fox, “Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. I. Thermodynamics”, J. Phys. Chem. A, 111, 1462 (2007). 438. Y. Ge, M.S. Gordon, F. Battaglia, and R.O. Fox, “Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. II. ”Reaction Paths and Transition States”, J. Phys. Chem. A, 111, 1475 (2007). 439. I.S.O. Pimienta, S. Elzey, J.A. Boatz and M.S. Gordon, “Pentazole-Based Energetic Ionic Liquids: A Computational Study”, J. Phys. Chem. A, 111, 691 (2007). 440. J.L. Bentz, R.M. Olson, M.S. Gordon, M.W. Schmidt, and R.A. Kendall, “Coupled Cluster Algorithms for Networks of Shared Memory Parallel Processors”, Comput. Phys. Comm., 176, 589 (2007). 441. R. Becerra, I.W. Carpenter, M.S. Gordon, L. Roskop, and R. Walsh, “Gas-Phase Kinetic and Quantum Chemical Studies of the Reactions of Silylene with the Methylsilanes. Absolute Rate Constants, Temperature Dependences, RRKM Modelling and Potential Energy Surfaces”, Phys. Chem. Chem. Phys., 9, 2817 (2007). 442. H. Li and M.S. Gordon, “Polarization Energy Gradients in Combined Quantum Mechanics, Effective Fragment Potential and Polarizable Continuum Model Calculations”, J. Chem. Phys., 126, 124112 (2007). 443. R.M. Olson, J.L. Bentz, R.A. Kendall, M.W. Schmidt, and M.S. Gordon, “A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems”, J. Comp. Theor. Chem., 3, 1312 (2007). 444. R.M. Olson and M.S. Gordon, “The Isomers of Au8”, J. Chem. Phys., 126, 214310 (2007). 445. M.S. Gordon, L. Slipchenko, H. Li, and J.H. Jensen, “The Effective Fragment Potential: A General Method for Predicting Intermolecular Forces”, Ann. Rep. Comp. Chem., 3, 177 (2007). 446. P.A. Avramov, L.A. Chernozatonskii, P.B. Sorokin, and M.S. Gordon, “Multiterminal Nanowire Junctions of Silicon: A Theoretical Prediction of Atomic Structure and Electronic Properties”, Nano Lett., 7, 2063 (2007).

413. R.M. Olson, S. Varganov, M.S. Gordon, and H. Metiu, “The Binding of the Noble Metals Au+ and Ag+ to Propene”, Chem. Phys. Lett., 412, 416 (2005). 414. T.J. Dudley and M.S. Gordon, “Theoretical Study of the Formation and Isomerization of Al2H2”, Mol. Phys., 104, 751 (2006). 415. H. Li and M.S. Gordon, “Gradients of the ExchangeRepulsion Energy in the Effective Fragment Potential Method”, Theor. Chem. Acc., 115, 385 (2006). 416. C.M. Aikens, G.D Fletcher, M.W. Schmidt, and M.S. Gordon, “Scalable Implementation of Analytic Gradients for Second-Order Z-Averaged Perturbation Theory using the Distributed Data Interface”, J. Chem. Phys., 124, 014107 (2006). 417. T.J. Dudley, R.M. Olson, M.W. Schmidt, and M.S. Gordon, “Parallel Coupled Perturbed CASSCF Equations and Analytic CASSCF Second Derivatives”, J. Comput. Chem., 27, 353 (2006). 418. J.M. Rintelman, M.S. Gordon, G.D. Fletcher, and J. Ivanic, “Reinvestigation of SiC3 with Multireference Perturbation Theory”, J. Chem. Phys., 124, 034303 (2006). 419. S. Koseki, T. Matsushita, and M.S. Gordon, “Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. III. Hydrides of Groups 6 and 7”, J. Phys. Chem. A, 110, 2560 (2006). 420. S. Varganov and M.S. Gordon, “Effects of Strong Correlations in Ti8C12 Met-Car”, Chem. Phys., 326, 97 (2006). 421. I. Adamovic, H. Li, M.H. Lamm, and M. S. Gordon, “Modeling Styrene−Styrene Interactions”, J. Phys. Chem. A, 110, 519 (2006). 422. R.M. Olson and M.S. Gordon, “The Structure of the Si9H12 Cluster: A Coupled Cluster and Multi-reference Perturbation Theory Study”, J. Chem. Phys., 124, 081105 (2006). 423. D.G. Fedorov, K. Kitaura, H. Li, J.H. Jensen, and M.S. Gordon, “The Polarizable Continuum Model (PCM) Interfaced with the Fragment Molecular Orbital Method (FMO)”, J. Comput. Chem., 27, 976 (2006). 424. H.M. Netzloff, M.A. Collins, and M.S. Gordon, “Growing Multi-Configurational Potential Energy Surfaces with Applications to X + H2 (X = C, N, O) Reactions”, J. Chem. Phys., 124, 154104 (2006). 425. I. Adamovic and M.S. Gordon, “Methanol-water Mixtures: A Microsolvation Study using the Effective Fragment Potential Method”, J. Phys. Chem. A, 110, 10267 (2006). 426. H. Li, M.S. Gordon, and J.H. Jensen, “Charge Transfer Interaction in the Effective Fragment Potential Method”, J. Chem. Phys., 124, 214108 (2006). 427. D.D. Zorn, J.A. Boatz and M.S. Gordon, “TetrazoliumBased Energetic Ionic Liquids”, J. Phys. Chem. B, 110, 11110 (2006). 428. C.M. Aikens and M.S. Gordon, “Incremental Solvation of Nonionized and Zwitterionic Glycine”, J. Am. Chem. Soc., 128, 12835 (2006). 429. B. Njegic and M.S. Gordon, “Exploring the Effect of Anharmonicity of Molecular Vibrations on Thermodynamic Properties”, J. Chem. Phys., 125, 224102 (2006). 430. S. Varganov, T.J. Dudley, and M.S. Gordon, “Predicted IR spectra of Ti8C12 and Ti8C12+”, Chem. Phys. Lett., 429, 49 (2006). 2733




463. D. Zorn, V. S.-Y. Lin, M. Pruski, and M.S. Gordon, “Comparison of Nitroaldol Reaction Mechanisms Using Accurate Ab Initio Calculations”, J. Phys. Chem. A, 112, 10635 (2008). 464. D. Kina, A. Nakayama, T. Noro, T. Taketsugu and M.S. Gordon, “Ab Initio QM/MM Molecular Dynamics Study on the Excited State Proton Transfer of 7-azaindole in Water Solution”, J. Phys. Chem. A, 112, 9675 (2008). 465. W.D. Luedtke, U. Landman, Y.-H. Chiu, D.J. Levandier, R.A. Dressler, S. Sok, and M.S. Gordon, “Nanojets, Electrospray, and Field-Ion Evaporation: Molecular Dynamics Simulations and Laboratory Experiments”, J. Phys. Chem. A, 112, 9628 (2008) (Feature Article). 466. D. Zorn, V.S.-Y. Lin, M. Pruski, and M.S. Gordon, “An Interface Between the Universal Force Field and the Effective Fragment Potential Method”, J. Phys. Chem. B, 112, 12753 (2008). 467. G.P.F. Wood, M.S. Gordon, L. Radom, and D.M. Smith, “The Nature of Glycine and its α-Carbon Radical in Aqueous Solution: A Theoretical Investigation”, J. Comput. Theor. Chem., 4, 1788 (2008). 468. B. Njegic and M.S. Gordon, “Reaction Mechanism of the Direct Gas Phase Synthesis of H2O2 Catalyzed by Au3”, J. Chem. Phys., 129, 124705 (2008). 469. B. Njegic and M.S. Gordon, “Predicting Accurate Vibrational Frequencies for Highly Anharmonic Systems”, J. Chem. Phys., 129, 164107 (2008). 470. Y. Ge, M.S. Gordon, P. Piecuch, M. Wloch, and J.R. Gour, “Breaking Bonds of Open-shell Species with the Restricted Open-shell Size Extensive Left Eigenstate Completely Renormalized Coupled-cluster Method”, J. Chem. Phys., 112, 11873 (2008). 471. S. Yoo, F. Zahariev, S. Sok, and M.S. Gordon, “Solvent Effects on Optical Properties of Molecules: A Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Approach”, J. Chem. Phys., 129, 14112 (2008). 472. A. Asadchev, B.M. Bode, and M.S. Gordon, “Performance of Electronic Structure Calculations on Blue Gene and Cray XT4 Computers”, J. Comput. Theor. Nanoscience, 6, 1290 (2009). 473. L.V. Slipchenko and M.S. Gordon, “Water-benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study”, J. Phys. Chem A., 113, 2092 (2009). 474. L. Slipchenko and M.S. Gordon, “Damping Functions in the Effective Fragment Potential Method”, Mol. Phys., 107, 999 (2009). 475. D. Kina, P. Arora, A. Nakayama, T. Noro, M.S. Gordon, and T. Taketsugu, “QM/MM Excited-state Molecular Dynamics Study of Coumarin 151 in Water Solution”, Int. J. Quantum Chem., 109, 2308 (2009). 476. G. Pranami, L. Slipchenko, M. H. Lamm and M S. Gordon, “Coarse-Grained Intermolecular Potentials Derived from the Effective Fragment Potential: Application to Water, Benzene, and Carbon Tetrachloride”, in Multiscale Quantum Models for Biocatalysis: Modern Techniques and Applications”, D.M. York and T.-S. Lee, Eds., Springer-Verlag, 2009. 477. M.S. Gordon, J.M. Mullin, S.R. Pruitt, L.B. Roskop, L.V. Slipchenko and J.A. Boatz, “Accurate Methods for Large Molecular Systems”, J. Phys. Chem. B (Invited Centennial Feature Article), 113, 9646 (2009).

447. V.F. Sidorkin, E.F. Belogolova, M.S. Gordon, M.I. Lazarevich, and N.F. Lazareva, “Hypercoordinated Carbon in 2,8,9-Sila- and Thia-Substituted Carbatranes”, Organomet., 26, 4568 (2007). 448. L. Bytautas, T. Nagata, M.S. Gordon, and K. Ruedenberg, “Accurate ab initio Potential Energy Curve of F2. I. Nonrelativistic Full Valence CI energies by the CEEIS Method”, J. Chem. Phys., 127, 164317 (2007). 449. L. Bytautas, N. Matsunaga, T. Nagata, M. S. Gordon, and K. Ruedenberg, “Accurate ab initio Potential Energy Curve of F2. II. Core−valence Correlations, Relativistic Contributions and Long-range Interactions”, J. Chem. Phys., 127, 204301 (2007). 450. L. Bytautas, N. Matsunaga, T. Nagata, M.S. Gordon, and K. Ruedenberg, “Accurate ab initio Potential Energy Curve of F2. III. The Vibration Rotation Spectrum”, J. Chem. Phys., 127, 204313 (2007). 451. P.V. Avramov, D.G, Fedorov, P.V. Sorokin, L.A. Chernozatonskii, and M.S. Gordon, “Atomic and Electronic Structure of New Hollow-based Symmetric Families of Silicon Nanoclusters”, J. Phys. Chem. C, 111, 18824 (2007). 452. Y. Ge, M.S. Gordon, and P. Piecuch, “Breaking Bonds with the Left Eigenstate Completely Renormalized Coupled Cluster Method”, J. Chem. Phys., 127, 174106 (2007). 453. B.J. Tejerina and M.S. Gordon, “The Addition of POSST8 to the Si(100) Surface”, J. Phys. Chem. C, 112, 754 (2008). 454. T. Kudo, M. Akasaka and M.S. Gordon, “Ab Initio Molecular Orbital Study of the Insertion of H2 Into POSS”, Theor. Chem. Acc., 120, 155 (2008). 455. J. Moc and M.S. Gordon, “A Theoretical Study of the Reaction of Ti+ with Propane”, Theor. Chem. Acc., 120, 243 (2008). 456. T. Kudo, M. Akasaka, and M.S. Gordon, “Ab initio Molecular Orbital Study on the Ge-, Sn-, Zr-, and Si/GeMixed Silsesquioxanes”, J. Phys. Chem. A, 112, 4836 (2008). 457. D. D. Kemp and M.S. Gordon, “An Interpretation of the Enhancement of the Water Dipole Moment Due to the Presence of Other Water Molecules”, J. Phys. Chem. A, 112, 4885 (2008). 458. T. Smith, L.V. Slipchenko, and M.S. Gordon, “Modeling π−π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents”, J. Phys. Chem. A, 112, 5286 (2008). 459. D. Shemesh, J. Mullin, M.S. Gordon, and R.B. Gerber, “Vibrational Spectroscopy for Glycine adsorbed on Silicon Clusters: Harmonic and Anharmonic Models of the Si(100)-2x1 Surface”, Chem. Phys., 347, 218 (2008). 460. H. Li, J.A. Boatz, and M.S. Gordon, “Cation-cation Π−Π Stacking in Small Ionic Clusters of 1,2,4-Triazolium”, J. Am. Chem. Soc., 130, 392 (2008). 461. K.C. Sears, J.W. Ferguson, T.J. Dudley, R.S. Houk, and M.S. Gordon, “Theoretical Investigation of Small Polyatomic Ions Observed in Inductively Coupled Plasma − Mass Spectrometry: HxCO+ and HxN2+ (x = 1,2,3)”, J. Phys. Chem. A, 112, 2610 (2008). 462. J. Velasquez III, B. Njegic, M.S. Gordon, and M.A. Duncan, “IR Photodissociation Spectroscopy and Theory of Au+(CO)n Complexes: Nonclassical Carbonyls in the Gas Phase”, J. Phys. Chem A, 112, 1907 (2008). 2734




478. N.J. Barnett, L.V. Slipchenko, and M.S. Gordon, “The Binding of Ag+ and Au+ to Ethane”, J. Phys. Chem. A, 113, 7474 (2009). 479. J.D. Raff, B. Njegic, W.L. Chang, M.S. Gordon, D. Dabdub, R.B. Gerber, and B.J. Finlayson-Pitts, “A New Source of Halogen Atoms in the Troposphere?”, Proc. Nat. Acad. Sci. US, 106, 13647 (2009). 480. J.M. Mullin and M.S. Gordon, “Alanine: Then there was Water”, J. Phys. Chem. A, 113, 8657 (2009). 481. T. Nagata, D. Fedorov, K. Kitaura, and M.S. Gordon, “A Combined Effective Fragment Potential - Fragment Molecular Orbital Method. I. The Energy Expression and Initial Applications”, J. Chem. Phys., 131, 024101 (2009). 482. J.W. Ferguson, T.J. Dudley, K.C. Sears, M.S. Gordon, and R.S. Houk, “A Study of Polyatomic Ions in Inductively Coupled Plasma − Mass Spectrometry. Part II: Novel Calculations of Unusual Ions”, Spectrochim. Acta B, 64B, 690 (2009). 483. J.M. Mullin, L.B. Roskop, S.R. Pruitt, M.A. Collins, and M.S. Gordon, “Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies”, J. Phys. Chem. A, 113, 9945 (2009). 484. D.D. Zorn, M.A. Albao, J.W. Evans, and M.S. Gordon, “Binding and Diffusion of Al Adatoms and Dimers on the Si(100)-2x1 Reconstructed Surface: A Hybrid QM/MM Embedded Cluster Study”, J. Phys. Chem. C, 113, 7277 (2009). 485. H. Li, D.G. Fedorov, K. Kitaura, J.H. Jensen, and M.S. Gordon, “Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation”, J. Comput. Chem., 31, 778 (2009). 486. J.M. Mullin and M.S. Gordon, “Alanine and Water: From Puddles (32) to Ponds (49)”, J. Phys. Chem. B, 113, 14413 (2009). 487. Y. Miller, J. Thomas, D.D. Kemp, B. Finlayson-Pitts, M.S. Gordon, D. Tobias, and R.B. Gerber, “Structure of Large Nitrate-Water Clusters at Ambient Temparatures: Simulations with Effective Fragment Potentials and Force Fields with Implications for Atmospheric Chemistry”, J. Phys. Chem. A, 113, 12805 (2009). 488. N. Minezawa and M.S. Gordon, “Optimizing Conical Intersections by Spin-Flip Density Functional Theory: Application to Ethylene”, J. Phys. Chem. A, 113, 12789 (2009). 489. W.H. James III, C.W. Muller, E.G. Buchanan, M.G.D. Nix, L. Guo, L. Roskop, M.S. Gordon, L.V. Slipchenko, S.H. Gellman, and T.S. Zwier, “Intramolecular Amide Stacking and its Competition with Hydrogen Bonding in a Small Foldamer”, J. Am. Chem. Soc., 131, 14243 (2009). 490. D.D. Kemp and M.S. Gordon, “Aqueous Solvation of Bihalide Ions”, J. Phys. Chem. A, 114, 1298 (2010). 491. D.D. Kemp, J. Rintelman, M.S. Gordon, and J.H. Jensen, “Exchange Repulsion between Effective Fragment Potentials and Ab Initio Molecules”, Theor. Chem. Acc., 125, 481 (2010). 492. S.R. Pruitt, D.G. Fedorov, K. Kitaura, and M.S. Gordon, “Open-Shell Formulation of the Fragment Molecular Orbital Method”, J. Comput. Theor. Chem., 6, 1 (2010).

493. C.W. Harmon, R.L. Grimm, T.M. McIntire, M.D. Peterson, B. Njegic, V.M. Angel, A. Alshawa, J.S. Underwood, D.J. Tobias, R.B. Gerber, M.S. Gordon, J.C. Hemminger, and S.A. Nizkorodov, “Hygroscopic Growth and Deliquescence of NaCl Nanoparticles Mixed with Surfactant SDS”, J. Phys. Chem. B, 114, 2435 (2010). 494. Y. Ge, M.S. Gordon, F. Battaglia, and R.O. Fox, “Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 3. Reaction Rate Constants”, J. Phys. Chem. A, 114, 2384 (2010). 495. A. Asadchev, V. Allada, J. Felder, B.M. Bode, T.L. Windus, and M.S. Gordon, “Uncontracted Rys Quadrature Implementation of up to g Functions on Graphical Processing Units”, J. Comput. Theor. Chem., 6, 696 (2010). 496. B. Njegic, J.D. Raff, B.J. Finlayson-Pitts, M.S. Gordon, and R.B. Gerber, “A Catalytic Role for Water in Atmospheric Production of ClNO”, J. Phys. Chem. A, 114, 4609 (2010). 497. P. Arora, L.V. Slipchenko, S.P. Webb, A. DeFusco, and M.S. Gordon, “Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method”, J. Phys. Chem. A, 114, 6742 (2010). 498. L.B. Roskop and M.S. Gordon, “An ORMAS-SCF Study of Silicon (100) Surface Clusters”, J. Phys Chem. A, 114, 8817 (2010). 499. P. Arora, W. Li, P. Piecuch, J.W. Evans, M. Albao, and M.S. Gordon, “Diffusion of Atomic Oxygen on the Si(100) Surface”, J. Phys. Chem. C, 114, 12649 (2010). 500. G. Schoendorff, W.A. de Jong, M.S. Gordon, and T.L. Windus, “Gas Phase Computational Studies on the Competition Between Nitrile and Water Ligands in Uranyl Complexes”, J. Phys. Chem. A, 114, 8902 (2010). 501. J.L. Hodgson, L.B. Roskop, M.S. Gordon, C.Y. Lin, and M.L. Coote, “Side Reactions of Nitroxide Mediated Polymerization: N−O vs. O−C Cleavage of Alkoxyamines”, J. Phys. Chem. A, 114, 10458 (2010). 502. K. Hanson, L. Roskop, P.I. Djurovich, F. Zahariev, M.S. Gordon, and M.E. Thompson, “A Paradigm for Blue- or Red-shifted Absorption of Small Molecules Depending on the Site of π−Extension”, J. Am. Chem. Soc., 132, 16247 (2010). 503. D. Ghosh, D. Kosenko, V. Vanovschi, C.F. Williams, J.M. Herbert, M.S. Gordon, M.W. Schmidt, L.V. Slipchenko, and A.I. Krylov, “Non-covalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers”, J. Phys. Chem. A, 114, 12739 (2010). 504. S.S. Xantheas and M.S. Gordon, “A Tribute to Klaus Ruedenberg”, J. Phys. Chem. A, 114, 8489 (2010). 505. T. Nagata, D.G. Fedorov, K. Kitaura, and M.S. Gordon, “A Combined Effective Fragment Potential-Fragment Molecular Orbital Method. II. Analytic Gradient and Application to the Geometry Optimization of Solvated Tetraglycine and Chignolin”, J. Chem. Phys., 134, 034110 (2011). 506. N. Minezawa, N. DeSilva, F. Zahariev, and M.S. Gordon, “Implementation of the Analytic Energy Gradient for the Combined Time-dependent Density Functional Theory/ Effective Fragment Potential Method. Application to 2735



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Excited-state Molecular Dynamics Simulations”, J. Chem. Phys., 134, 054111 (2011). Q.A. Smith and M.S. Gordon, “The Electron Affinity of Al13. A Correlated Electronic Structure Study”, J. Phys. Chem. A, 115, 899 (2011). M.S. Gordon, L. Roskop, and A. Devarajan, “Perspective on ‘The Restricted Active Space Self-Consistent Field Method, Implemented with a Split-Graph Unitary Group Approach’”, Int. J. Quantum Chem., 111, 3280 (2011). T. Kudo, T. Taketsugu, and M.S. Gordon, “Ab Initio Molecular Dynamics Study of H2 Formation Inside POSS Compounds”, J. Phys. Chem. A, 115, 2679 (2011). T. Nagata, K. Brorsen, D.G. Fedorov, K. Kitaura, and M.S. Gordon, “Analytic Energy Gradient in the Fragment Molecular Orbital Method”, J. Chem. Phys., 134, 124115 (2011). N. DeSilva, B. Njegic, and M.S. Gordon, “Anharmonicity of Weakly Bound M+---H2 Complexes”, J. Phys. Chem. A, 115, 3272 (2011). A. DeFusco, J. Ivanic, M.W. Schmidt, and M.S. Gordon, “Solvent-Induced Shifts in the Electronic Spectra of Uracil”, J. Phys. Chem. A, 115, 4574 (2011). Q.T. Smith, M.S. Gordon, and L.V. Slipchenko, “Benzene-Pyridine Interactions Predicted by the Effective Fragment Potential Method”, J. Phys. Chem. A, 115, 4598 (2011). N. Minezawa and M.S. Gordon, “Photoisomerization of Stilbene: A Spin-Flip Density Functional Approach”, J. Phys. Chem. A, 115, 7901 (2011). L. Roskop and M.S. Gordon, “Quasi-Degenerate SecondOrder Perturbation Theory for Occupation Restricted Multiple Active Space Self-Consistent Field Reference Functions”, J. Chem. Phys., 135, 044101 (2011). S. Nedd, C.-H. Tsai, I.I. Slowing, M. Pruski, and M.S. Gordon, “Using a Reactive Force Field to Correlate Mobilities Obtained from Solid-State 13C NMR on Mesoporous Silica Nanoparticle Systems”, J. Phys. Chem. C, 115, 16333 (2011). G. Schoendorff, W.A. de Jong, M.J. Van Stipdonk, J.K. Gibson, D. Rios, M.S. Gordon, and T.L. Windus, “On the Formation of Hypercoordinated Uranyl Complexes”, Inorg. Chem., 50, 8490 (2011). S. Sok, S. Y. Willow, F. Zahariev, and M.S. Gordon, “Solvent-Induced Shift of the Lowest Singlet π−π* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1Method”, J. Phys. Chem. A, 115, 9801 (2011). Q.A. Smith, M.S. Gordon, and L.V. Slipchenko, “An Effective Fragment Potential Study of the Interaction of DNA Bases”, J. Phys. Chem. A, 115, 11269 (2011). A. DeFusco, N. Minezawa, L. Slipchenko, F. Zahariev, and M.S. Gordon, “Modeling Solvent Effects on Electronic Excited States”, J. Phys. Chem. Lett. (Invited Perspective), 2, 2184 (2011). A. Devarajan, T.L. Windus, and M.S. Gordon, “Implementation of Dynamical Nucleation Theory Effective Fragment Potentials (DNTEFP) Method for Modeling Aerosol Chemistry”, J. Phys. Chem. A, 115, 13987 (2011). L. Roskop, J.W. Evans, and M.S. Gordon, “The Adsorption and Diffusion of Gallium Adatoms on the Si(100)-2x1 Reconstructed Surface: A Multiconfigura-

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tional Self-Consistent Field Study Utilizing Molecular Surface Clusters”, J. Phys. Chem. C, 115, 23488 (2011). S. Sok and M.S. Gordon, “A Dash of Protons: A Theoretical Study on the Hydrolysis Mechanism of 1Substituted Silatranes and their Protonated Analogs”, Comput. Theor. Chem., 987, 2 (2012). M.S. Gordon, D.G. Fedorov, S.R Pruitt, and L.V. Slipchenko, “Fragmentation Methods: A Route to Accurate Calculations on Large Systems”, Chem. Rev., 112, 632 (2012) (INVITED). P.J. Carlson, S. Bose, D.W. Armstrong, T. Hawkins, M.S. Gordon and J.W. Petrich, “Structure and Dynamics of the 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN) High Energy Ionic Liquid System”, J. Phys. Chem. B, 116, 503 (2012). G.D. Fletcher, D.G. Fedorov, S.R. Pruitt, T.L. Windus and M.S. Gordon, “Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method”, J. Chem. Theory Comput., 8, 75 (2012). S. Markutsya, Y. Kholod, A. Devarajan, T.L. Windus, M.S. Gordon, and M.H. Lamm, “A Coarse-grained Model for β-D-Glucose Based on Force Matching”, Theor. Chem. Acc., 131, 1 (2012). S. Leang, F. Zahariev, and M.S. Gordon, “Benchmarking the Performance of Time-dependent Density Functional Methods”, J. Chem. Phys., 136, 104101 (2012). S.R. Pruitt, M.A. Addicoat, M.A. Collins, and M.S. Gordon, “Fragment Molecular Orbital and Systematic Molecular Fragmentation Methods Applied to Water Clusters”, Phys. Chem. Chem. Phys., 14, 7752 (2012) (INVITED). A. Asadchev and M.S. Gordon, “Mixed Precision Evaluation of Two-Electron Integrals by Rys Quadrature”, Comput. Phys. Comm., 183, 1563 (2012). S. Nedd, N.J. DeYonker, A.K. Wilson, P. Piecuch, and M.S. Gordon, “Incorporating a Completely Renormalized Coupled Cluster Approach into a Composite Method for Thermodynamic Properties and Reaction Paths”, J. Chem. Phys., 136, 144109 (2012). K. Hansen, L. Roskop, N. Patel, L. Griffe, P.I. Djurovich, M.S. Gordon, and M.E. Thompson, “Photophysical and Electrochemical Properties of 1,3-bis (2-pyridylimino) isoindolate Platinum(II) Derivatives”, J. Chem. Soc. Dalton Trans., 41, 8648 (2012). S.R. Pruitt, D.G. Fedorov, and M.S. Gordon, “Geometry Optimizations of Open Shell Systems with the Fragment Molecular Orbital Method”, J. Phys. Chem. A, 116, 4965 (2012). Q.A. Smith, K. Ruedenberg, M.S. Gordon, and L.V. Slipchenko, “The Dispersion Interaction Between Quantum Mechanics and Effective Fragment Potential Molecules”, J. Chem. Phys., 136, 244107 (2012). N. Minezawa and M.S. Gordon, “Optimizing Conical Intersections of Solvated Molecules: The Combined Spin-flip Density Functional Theory/Effective Fragment Potential Method”, J. Chem. Phys., 137, 034116 (2012). A. Asadchev and M.S. Gordon, “New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock”, J. Chem. Theory Comput., 8, 4166 (2012). D.-J. Liu, D.M. Ackerman, X. Guo, M.A. Albao, L. Roskop, M.S. Gordon, and J.W. Evans, “Morphological Evolution during Growth and Erosion on Vicinal Si(100) DOI: 10.1021/acs.jpca.7b00176 J. Phys. Chem. A 2017, 121, 2721−2739


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553. A. Asadchev and M.S. Gordon, “A Fast and Flexible Coupled Cluster Approach”, J. Chem. Theory Comput., 9, 3385 (2013). 554. A. Devarajan, S. Markutsya, M.H. Lamm, X. Cheng, J.C. Smith, J.Y. Baluyut, Y. Kholod, M.S. Gordon, and T.L. Windus, “Ab Initio Molecular Dynamics Study of Molecular Interactions in a Cellulose Iα Microfiber”, J. Phys. Chem. B, 117, 10430 (2013). 555. K. Yan, J.J. Duchimaza Heredia, A. Ellern, M.S. Gordon, and A. Sadow, “Lewis Base Mediated β-Elimination and Lewis Acid Mediated Insertion Reactions of Disilazido Zirconium Compounds”, J. Am. Chem. Soc., 135, 15225 (2013). 556. P. Xu and M.S. Gordon, “Charge Transfer Interaction using Quasiatomic Minimal-basis Orbitals in the Effective Fragment Potential Method”, J. Chem. Phys., 139, 194104 (2013). 557. A. West, M. Schmidt, M. Gordon, and K. Ruedenberg, “A Comprehensive Analysis of Molecule-intrinsic Quasiatomic, Bonding and Correlating Orbitals. I. HartreeFock Wave Functions”, J. Chem. Phys., 139, 234107 (2013). 558. L. Roskop, L. Kong, E.F. Valeev, M.S. Gordon, and T.L. Windus, “Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure”, J. Chem. Theory Comput., 10, 90 (2014). 559. P. Xu, F. Zahariev, and M.S. Gordon, “The R −7 Dispersion Interaction in the General Effective Fragment Potential Method”, J. Chem. Theory Comput., 10, 1576 (2014). 560. S.S. Leang, A.P. Rendell, and M.S. Gordon, “Quantum Chemical Calculations using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi”, J. Chem. Theory Comput., 10, 908 (2014). 561. F. Zahariev and M.S. Gordon, “Nonlinear Response Time-Dependent Density Functional Theory Combined with the Effective Fragment Potential Method”, J. Chem. Phys., 140, 18A523 (2014). 562. S.R. Pruitt, C. Bertoni, K. Brorsen, and M.S. Gordon, “Efficient and Accurate Fragmentation Methods”, Acc. Chem. Res., 47, 2786 (2014) (INVITED). 563. P. Xu and M.S. Gordon, “Renormalized Coupled Cluster Approaches in the Cluster-in-Molecule Framework: Predicting Vertical Electron Binding Energies of the Anionic Water Clusters (H2O)−n ”, J. Phys. Chem. A, 118, 7548 (2014). 564. J. Dieterich, D. Krisiloff, A Gaenko, F. Libisch, T. Windus, M. Gordon, E. Carter, “Shared-memory Parallelization of a Local Correlation Multi-reference CI Program”, Comput. Phys. Commun., 185, 3175 (2014). 565. Y. Shao, ..., M.S. Gordon, ..., J.M. Herbert, A.I. Krylov, P.M.W. Gill, and M.H. Head-Gordon, “Advances in Molecular Quantum Chemistry Contained in the QChem 4 Program Package”, Mol. Phys., 113, 184 (2014). 566. Y. Harabuchi, K. Keipert, F. Zahariev, T. Taketsugu and M.S. Gordon, “Dynamics Simulations with Spin-flip Time Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cisStilbene in ππ* States”, J. Phys. Chem. A, 118, 11987 (2014).

Surfaces: From Electronic Structure Analyses to Atomistic and Coarse-Grained Modeling”, Mater. Res. Soc. Symp. Proc., 1411 (2012). K. Brorsen, N. Minezawa, F. Xu, T.L. Windus, and M.S. Gordon, “Fragment Molecular Orbital Dynamics with the Fully Analytic Gradient”, J. Chem. Theory Comput., 8, 5008 (2012). A. Gaenko, T.L. Windus, M. Sosonkina, and M.S. Gordon, “Design and Implementation of Scientific Software Components to Enable Multi-scale Modeling: The Effective Fragment Potential (QM/EFP) Method”, J. Chem. Theory Comput., 9, 222 (2012). P. Xu, B.T. Nguyen, and M.S. Gordon, “Theoretical Study of the Binding of Silane (SiH4) with Borane (BH3), Diborane (B2H6) and Boron Tricholoride (BCl3): The Role of Core-electron Correlation”, J. Phys. Chem A, 116, 11668 (2012). N. DeSilva, B. Njegic and M.S. Gordon, “Anharmonicity of Weakly Bound Li+---(H2)n (n = 1−3) Complexes”, J. Phys. Chem. A, 116, 11248 (2012). D. Rios, G. Schoendorff, M.J. Van Stipdonk, M.S. Gordon, T.L. Windus, J.K. Gibson, and W. A. de Jong, “Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes”, Inorg. Chem., 51, 12768 (2012). M.S. Gordon, Q.A. Smith, P. Xu, and L.V. Slipchenko, “Accurate First-Principles Model Potentials for Intermolecular Interactions”, Ann. Rev. Phys. Chem., 64, 553 (2013). L. Roskop, D.G. Fedorov, and M.S. Gordon, “Diffusion in Silica Mesoporous Molecular Sieves Modeled with the Fragment Molecular Orbital Method”, Mol. Phys., 111, 1622 (2013). S.R. Pruitt, C. Steinmann, J.H. Jensen, and M.S. Gordon, “A Fully Integrated Fragment Molecular Orbital/ Effective Fragment Potential Method”, J. Chem. Theory Comp., 9, 2235 (2013). M.W. Schmidt and M.S. Gordon, “The Decomposition of Hydrazine in the Gas Phase and over an Iridium Catalyst”, Z. Phys. Chem., 227, 1301 (2013). L. Kocia, S. Young, Y. Kholod, M. Gordon, M. Fayer, and A. Rappe, “Theoretical Examination of Picosecond Phenol Migration Dynamics in Phenylacetylene Solution”, Chem. Phys., 422, 175 (2013). S. Markutsya, A. Devarajan, J.Y. Baluyut, T.L. Windus, M.S. Gordon, and M.H. Lamm, “Evaluation of CoarseGrained Mapping Schemes for Polysacchararide Chains in Cellulose”, J. Chem. Phys., 138, 214018 (2013). F. Zahariev, S.S. Leang, and M.S. Gordon, “Functional Derivatives of Meta-Generalized Gradient Approximation (meta-GGA) Type Exchange Correlation Density Functionals”, J. Chem. Phys., 138, 244108 (2013). N. DeSilva, S.Y. Willow and M.S. Gordon, “Solvent Induced Shifts in the UV Spectrum of Amides”, J. Phys. Chem. A, 117, 11847 (2013). N. DeSilva, N. Minezawa, and M.S. Gordon, “Excited State Hydrogen Atom Transfer Reaction in Solvated 7Hydroxy-4-Methyl Coumarin”, J. Phys. Chem. B, 138, 15386 (2013). S.R. Pruitt, S.S. Leang, P. Xu, D.G. Fedorov and M.S. Gordon, “Hexamers and Whichamers: Which Hex do you Choose?”, Comput. Theor. Chem., 1021, 70 (2013) (Invited). 2737




567. H. Nakata, M.W. Schmidt, D.G. Fedorov, K. Kitaura, S. Nakamura, and M.S. Gordon, “Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method”, J. Phys. Chem. A, 118, 9762 (2014). 568. A. Gaenko, A. DeFusco, S.A. Varganov, T.J. Martinez, and M.S. Gordon, “Interfacing the Ab initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photo-decay of trans-Azomethane”, J. Phys. Chem. A, 118, 10902 (2014). 569. K.R. Brorsen, F. Zahariev, H. Nakata, D.G. Fedorov, and M.S. Gordon, “Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Theory”, J. Chem. Theory Comput., 10, 5297 (2014). 570. K.R. Brorsen, S.R. Pruitt, and M.S. Gordon, “Surface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling”, J. Phys. Chem B., 118, 14382 (2014). 571. J. Wang, A. Garcia, D.M. Ackerman, M.S. Gordon, I.I. Slowing, T. Kobayashi, M. Pruski, and J.W. Evans, “Multi-functionalization of Nanoporous Catalytic Materials to Enhance Reaction Yield: Statistical Mechanical Modeling for Conversion Reactions with Restricted Diffusive Transport”, Mater. Res. Soc. Symp. Proc. Vol. 1641 (2014). 572. J. Conrad and M.S. Gordon, “Modeling Systems with π−π Interactions using the Hartree Fock Method with an Empirical Dispersion Correction”, J. Phys. Chem. A, 119, 5377 (2015). 573. C. Carlin and M.S. Gordon, “Ab Initio Calculation of Anion Proton affinity and Ionization Potential: Sometimes Less is More”, J. Comput. Chem., 36, 597 (2015). 574. E.B. Guidez and M.S. Gordon, “Dispersion Correction Derived from First-Principles for Density Functional Theory and Hartree Fock Theory”, J. Phys. Chem. A, 119, 2161 (2015). 575. S.H. Li, D.G. Truhlar, M.W. Schmidt and M.S. Gordon, “Model State Diabatization for Quantum Chemistry”, J. Chem. Phys., 142, 064106 (2015). 576. H. Nakata, D.G. Fedorov, F. Zahariev, M.W. Schmidt, M.S. Gordon, and S. Nakamura, “Analytic Second Derivative of the Energy for Density Functional Theory Based on the Three-body Fragment Molecular Orbital Theory”, J. Chem. Phys., 142, 124101 (2015). 577. A. Findlater, F. Zahariev, and M.S. Gordon, “Combined Fragment Molecular Orbital Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems”, J. Phys. Chem. A, 119, 3587 (2015). 578. K. Ghandi, A.D. Findlater, Z. Mahimwalla, C.S. MacNeil, A. Awoonor-Williams, F. Zahariev and M.S. Gordon, “Ultra-fast Electron Capture by Electrosterically-stabilized Gold Nanoparticles”, Nanoscale, 7, 11545 (2015). 579. N. DeSilva, F. Zahariev, B.P. Hay, M.S. Gordon and T.L. Windus, “Conformations of Organophosphine Oxides”, J. Phys. Chem. A, 119, 8765 (2015). 580. K.R. Brorsen, S.Y. Willow, S.S. Xantheas, and M.S. Gordon, “The Melting Temperature of Liquid Water with the Effective Fragment Potential”, J. Phys. Chem. Lett., 6, 3555 (2015). 581. A.C. West, M.W. Schmidt, M.S. Gordon, and K. Ruedenberg, “A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly

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Correlated MCSCF Wave Functions”, J. Phys. Chem. A, 119, 10360 (2015). A.C. West, M.W. Schmidt, M.S. Gordon, and K. Ruedenberg, “A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea”, J. Phys. Chem. A, 119, 10368 (2015). A. C. West, M. W. Schmidt, M. S. Gordon, and K. Ruedenberg, “A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane”, J. Phys. Chem. A, 119, 10376 (2015). S.R. Pruitt, K. Brorsen and M.S. Gordon, “Ab Initio Investigation of the Aqueous Solvation of Nitrate Ion”, Phys. Chem. Chem Phys, 17, 27027 (2015). K. Keipert, G. Mitra, V. Sunriyal, S.S. Leang, M. Sosonkina, A. Rendell, and M.S. Gordon, “Energy Efficient Computational Chemistry: Comparison of X86 and ARM Systems”, J. Chem. Theory Comput., 11, 5055 (2015). Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, K. Keipert, and M.S. Gordon, “Non-Totally Symmetric Trifurcation of an SN2 Reaction”, J. Comput. Chem., 37, 487 (2016). A.P. de Lima Batista, F. Zahariev, I.I. Slowing, A.A.C. Braga, F.R. Ornellas, M.S. Gordon, “Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods”, J. Phys. Chem. B, 120, 1660 (2016). E. B. Guidez, P. Xu and M.S. Gordon, “Derivation and Implementation of the Gradient of the R−7 Dispersion Interaction in the Effective Fragment Potential Method”, J. Phys. Chem. A., 120, 639 (2016). D.G. Tomlinson, A. Asadchev, and M.S. Gordon, “A New Approach to Second Order Perturbation Theory”, J. Chem. Theory Comput., 37, 1274 (2016). B.W. McCann, N. DeSilva, T.L. Windus, M.S. Gordon, B. Moyer, V.S. Bryantsev and B.P. Hay, “Computer-Aided Molecular Design of Bis-phosphene Oxide Lanthanide Extractants”, Inorg. Chem., 55, 5787 (2016). S.R. Pruitt, H. Nakata, T. Nagata, M. Mayes, Y. Alexeev, G.D. Fletcher, D.G. Fedorov, K. Kitaura, and M.S. Gordon, “The Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water”, J. Chem. Theory Comput., 12, 1423 (2016). D.A. Fedorov, S.R. Pruitt, K. Keipert, M.S. Gordon, and S.A. Varganov, “Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B1 and 1A1 States of GeH2”, J. Phys. Chem. A, 120, 2911 (2016). L.B. Roskop, E.F. Valeev, E.A. Carter, M.S. Gordon, and T.L. Windus, “A Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods”, J. Chem. Theory. Comput., 12, 3176 (2016). C. Carlin and M.S. Gordon, “Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Ability for Energetic Ionic Liquids”, J. Phys. Chem A, 120, 6059 (2016). DOI: 10.1021/acs.jpca.7b00176 J. Phys. Chem. A 2017, 121, 2721−2739



595. C. Bertoni and M.S. Gordon, “Analytic Gradients for the Effective Fragment Molecular Orbital Method”, J. Chem. Theory Comput., 12, 4743 (2016). 596. A. Tiwari, K. Keipert, A. Jundt, S. Leang, M. Laurenzano, M. Gordon, and L. Carrington, “Performance and Energy Analysis of 64-bit ARM Using GAMESS”, Proceedings of the Second Annual Workshop on Hardware-Software Co-Design for High Performance Computing, 2015, doi:10.1145/2834899.2834905, 2016. 597. Y. Zhang, M.W. Schmidt, S. Kumari, M.S. Gordon, and D.-S. Yang, “Threshold Ionization and Spin-Orbit Coupling of Ceracyclopropene Formed by Ethylene Dehydrogenation”, J. Phys. Chem. A, 120, 6963 (2016). 598. T. Kudo, T. Taketsugu, and M.S. Gordon, “An Ab Initio Molecular Dynamics Study of H2 Formation Inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule”, J. Phys. Chem A, 120, 8699 (2016). 599. B.Q. Pham and M.S. Gordon, “Thermodynamics and Kinetics of Graphene Chemistry: A Graphene Hydrogenation Prototype Study”, Physical Chemistry Chemical Physics, 18, 33274 (2016). 600. D.-J. Liu, F. Zahariev, M.S. Gordon and J.W. Evans, “Predictive Beyond Mean-FieldRate Equations for Multisite Lattice-Gas Models of Catalytic Surface Reactions: CO-Oxidation on Pd(100)”, J. Phys. Chem. C, in press. 601. K. Yanai, K. Ishimura, A. Nakayama, M.W. Schmidt, M.S. Gordon, and J. Hasegawa, “Electronic Polarization of the Water Environment in Charge-Separated Donor− Acceptor Systems: An Effective Fragment Potential Model System”, J. Phys. Chem. A, in press: DOI: http://dx.doi.org/10.1021/acs.jpca.6b10552 602. F. Zahariev, M.S. Gordon, and M. Levy, “Nodal Variational Principle for Excited States”, Phys. Rev. Lett., submitted 603. V. Sundriyal, K. Keipert, M. Sosonkina, and M.S. Gordon, “Effect of Frequency Scaling Granularity on Energy-Saving Strategies”, Int. J. High Performance Computing, submitted. 604. F. Zahariev, N. DeSilva, M.S. Gordon, T.L. Windus, and M. Dick-Perez, “ParFit: A Python-based object oriented program for fitting molecular mechanics parameters to ab-initio data”, J. Chem. Inform. Modeling, submitted. 605. E. Guidez and M.S. Gordon, “Dispersion interactions in water clusters”, J. Phys. Chem. A, submitted. 606. A.C. West, M.W. Schmidt, M.S. Gordon, and K. Ruedenberg, “Intrinsic Resolution of Molecular Electronic Wave Functions and energies in terms of QuasiAtoms and Their Interactions”, J. Phys. Chem. A, in press.

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Publications of Mark S. Gordon - ACS Publications

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