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Energy, Physics

Known as: Energy, energies, energy in physics 
The capacity of a physical system to do work.
National Institutes of Health

Papers overview

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Highly Cited
2011
Highly Cited
2011
It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D… Expand
Highly Cited
2009
Highly Cited
2009
We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a… Expand
  • table 1
  • table 2
  • table 3
  • table 4
  • table 5
Highly Cited
2004
Highly Cited
2004
We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber… Expand
Highly Cited
1998
Highly Cited
1998
New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation… Expand
  • figure 1
  • table 1
  • table 2
  • table 3
  • table 4
Highly Cited
1997
Highly Cited
1997
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even… Expand
Highly Cited
1996
Highly Cited
1996
The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for… Expand
  • table 1
  • table 2
  • table 3
  • table 4
  • table 6
Highly Cited
1993
Highly Cited
1993
Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange… Expand
  • table III
  • table VI
  • table IV
  • table V
Highly Cited
1992
Highly Cited
1992
Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in… Expand
Highly Cited
1988
Highly Cited
1988
  • Becke
  • Physical review. A, General physics
  • 1988
  • Corpus ID: 26027182
Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to… Expand
Highly Cited
1981
Highly Cited
1981
exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density… Expand
  • figure 1
  • figure 2
  • figure 3
  • table II
  • table III