Bond-order potentials with split-charge equilibration: Application to C-, H-, and O-containing systems

Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations

(2011) Alexandre F. Fonseca et al.   PHYSICAL REVIEW B

Oxygen adsorption on the (1 × 1) and (2 × 1) reconstructed C(111) surfaces: a density functional theory study

(2010) T E Derry et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models

(2009) Jiahao Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Merging bond-order potentials with charge equilibration

(2009) Paul T. Mikulski et al.   JOURNAL OF CHEMICAL PHYSICS

The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison

(2009) Toon Verstraelen et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Valence-Bond/Coherent-States Approach to the Charge Equilibration Model I. Valence-Bond Models for Diatomic Molecules

(2009) Jorge A. Morales   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Adhesion and Transfer Film Formation on the Tribology of Self-Mated DLC Contacts

(2009) J. David Schall et al.   Journal of Physical Chemistry C

Size and Chirality Dependent Elastic Properties of Graphene Nanoribbons under Uniaxial Tension

(2009) H. Zhao et al.   NANO LETTERS

Dielectric properties of solids in the regular and split-charge equilibration formalisms

(2009) Razvan A. Nistor et al.   PHYSICAL REVIEW B

Origin and control of superlinear polarizability scaling in chemical potential equalization methods

(2008) G. Lee Warren et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations on hydrogen adsorption in finite single walled carbon nanotube bundles

(2008) M. Todd Knippenberg et al.   JOURNAL OF MOLECULAR MODELING

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study of the Thermodynamic and Kinetic Aspects of Terminated (111) Diamond Surfaces

(2008) D. Petrini et al.   Journal of Physical Chemistry C

Elucidating atomic-scale friction using molecular dynamics and specialized analysis techniques

(2008) Judith A Harrison et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Elastic constants of silicon materials calculated as a function of temperature using a parametrization of the second-generation reactive empirical bond-order potential

(2008) J. David Schall et al.   PHYSICAL REVIEW B