Title	Publication Date	Language	Citations
The hard ellipsoid-of-revolution fluid	1985/08/10	English	426
Cross polarization in the tilted frame: assignment and spectral simplification in heteronuclear spin systems	1998/12/20	English	422
Self-consistent reaction field theory of solvent effects	1975/06/01	English	414
Theory of anisotropic hyperfine interactions inπ-electron radicals	1959/04/01	English	411
Algorithms for brownian dynamics	1982/02/20	English	411
A hybrid Gaussian and plane wave density functional scheme	1997/10/01	English	401
Year-2008 nuclear quadrupole moments	2008/08/20	English	398
Pseudopotentials for main group elements (IIIa through VIIa)	1988/12/20	English	398
The radial distribution function for a fluid of hard spheres at high densities	1973/01/01	English	391
High resolution solid-state N.M.R.	1988/11/01	English	385
Application of unitary group methods to configuration interaction calculations	1979/12/01	English	385
The anharmonic force field and equilibrium structure of methane	1979/06/01	English	382
Singularity free algorithm for molecular dynamics simulation of rigid polyatomics	1977/08/01	English	382
Accuracy of energy-adjusted quasirelativisticab initiopseudopotentials	1993/04/10	English	378
Vapour liquid equilibria of the Lennard-Jones fluid from theNpTplus test particle method	1992/08/20	English	378
Molecular dynamics without effective potentials via the Car-Parrinello approach	1990/08/20	English	375
A density functional theory of melting	1984/05/01	English	368
Dynamic correlation	2001/04/10	English	367
Performance of the OPBE exchange-correlation functional	2004/12/10	English	367
Variational quantum approaches for computing vibrational energies of polyatomic molecules	2008/08/20	English	366
Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid	1975/01/01	English	363
The argon and krypton interatomic potentials revisited	1986/07/01	English	363
On the relationship of normal modes to local modes in molecular vibrations	1985/11/01	English	362
A molecular dynamics study of polarizable water	1989/10/20	English	360
Neutron incoherent scattering law for diffusion in a potential of spherical symmetry: general formalism and application to diffusion inside a sphere	1980/10/10	English	356
An electrostatic interaction correction for improved crystal density prediction	2009/10/10	English	354
Resonance properties of complex-rotated hamiltonians	1978/12/01	English	348
Constant thermodynamic tension Monte Carlo studies of elastic properties of a two-dimensional system of hard cyclic hexamers	1987/08/10	English	346
On the representatation of orientation space	1977/08/01	English	346
A molecular dynamics simulation of a water model with intramolecular degrees of freedom	1987/01/01	English	345