ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTUFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsA. K. Rappe, C. J. Casewit, K. S. Co...
In this paper, we present extensive molecular mechanics and molecular dynamics studies on the energy, structure, mechanical and vibrational properties of single-wall carbon nano...
We have investigated the method of effective potentials for replacing the core electrons in molecular calculations. The effective potential has been formulated in a way which si...
We have investigated the efficacy of ab initio effective potentials in replacing the core electrons of atoms for use in molecular calculations. The effective potentials are obta...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe shape and Hamiltonian consistent (SHC) effective potentialsAnthony K. Rappe, Terry A. Smedley, and William A. Goddard IIICite thi...
Methods of efficiently optimizing the orbitals of generalized valence bond (GVB) wavefunctions are discussed and applied to LiH, BH, H3, H2O, C6H6, and O2. The strong orthogonal...
Abstract We describe the first principle‐based electron force field (eFF) methodology for modeling the simultaneous dynamics of electrons and nuclei (eMD) evolving nonadiabatica...
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