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 ...


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


III: Development and Application of a ReaxFF Reactive Force. Field for Oxidative Dehydrogenation on Vanadium Oxide. Catalysts. This article was posted ASAP on July 25, 2008 in ... the original paper was reposted on August 19, 2008. 10.1021/jp806988b.


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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