Development and Application of a ReaxFF Reactive Force Field for

Development and Application of a ReaxFF Reactive Force Field for

Jan 25, 2011 - Here, we present the development of an application of a ReaxFF reactive force field24 .... were optimized through a single-parameter search optimiz- ...... (42) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys.


Jul 25, 2008 - We have developed a new ReaxFF reactive force field to describe accurately reactions of hydrocarbons with vanadium oxide catalysts.


Jan 25, 2011 - To investigate the reaction kinetics of hydrogen combustion at high-pressure and high-temperature conditions, we constructed a ReaxFF ...


Aug 22, 2008 - Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts.


We have developed a new ReaxFF reactive force field to describe accurately reactions of hydrocarbons with vanadium oxide catalysts. The ReaxFF force field ...


Jan 25, 2011 - we constructed a ReaxFF training set to include reaction energies ... and optimized the ReaxFF force field parameters against training data ...

Development of a ReaxFF Reactive Force Field for Ettringite and

Mar 13, 2012 - E. C. Total bonds angles torsions. H bonds. vdW. Coulomb lp over under pen coa .... Jaguar 4.2 package.13 The calculations on periodic systems used the PBE .... pace thereafter, until the failure point (â¼11% strain). On the.

Development of a ReaxFF Reactive Force Field for Ettringite and

Mar 13, 2012 - The predicted results are in close agreement with published experimental data. To characterize the .... X. W. Zhou , D. K. Ward , M. E. Foster.

Development of a ReaxFF Reactive Force Field for Glycine and

Dec 17, 2010 - This paper describes the development of the ReaxFF potential for glycine and initial applications to the NFâZW tautomerization reaction in water. This work builds on a recent extension of the ReaxFF description to proton transfer rea

Development of a ReaxFF Reactive Force Field for ... - ACS Publications

Aug 8, 2018 - field capability through calculating the structures of sodium silicate crystals and glasses and transport properties of sodium ions and protons ...

Development and Application of a ReaxFF Reactive Force Field for

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