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  • Currently displaying 20181 - 20200 of 30657 publications
Author(s)
Publication title
Journal Name
Publication year
Determination of derivatives of the polarizability anisotropy in diatomic molecules
H-O Hamaguchi, I Suzuki, AD Buckingham
Molecular Physics
(2006)
43
A new basis set for molecular wavefunctions
DJ Allison, NC Handy, SF Boys
Molecular Physics
(2006)
26
Radial distribution functions for inverse-12 (‘soft sphere’) fluids
JP Hansen, JJ Weis
Molecular Physics
(2006)
23
Molecular dynamics study of the dynamical properties of an assembly of infinitely thin hard rods
D Frenkel, JF Maguire
Molecular Physics
(2006)
49
Monte carlo study of the isotropic and nematic phases of infinitely thin hard platelets
R Eppenga, D Frenkel
Molecular Physics
(2006)
52
Evaluation of anisotropic model intermolecular pair potentials using anab initioSCF-CI surface
SL Price, AJ Stone
Molecular Physics
(2006)
40
Quadrature schemes for integrals of density functional theory
CW Murray, NC Handy, GJ Laming
Molecular Physics
(2006)
78
The stability of the AB13 crystal in a binary hard sphere system
MD Eldridge, PA Madden, D Frenkel
Molecular Physics
(2006)
79
Theory and applications of spin-restricted open-shell Møller-Plesset theory
DJ Tozer, NC Handy, RD Amos, JA Pople, RH Nobes, Y Xie, HF Schaefer
Molecular Physics
(2006)
79
Solid-solid and liquid-solid phase equilibria for the restricted primitive model
B Smit, K Esselink, D Frenkel
Molecular Physics
(2006)
87
A 6-SITE INTERMOLECULAR POTENTIAL SCHEME FOR THE AZABENZENE MOLECULES, DERIVED BY CRYSTAL-STRUCTURE ANALYSIS
SL Price, AJ Stone
Molecular Physics
(2006)
51
Molecular motion in a model of liquid acetonitrile
HJ Böhm, RM Lynden-Bell, PA Madden, IR McDonald
Molecular Physics
(2006)
51
Free energy calculations for solid solutions by computer simulations
WGT Kranendonk, D Frenkel
Molecular Physics
(2006)
72
Computer simulation of solid-liquid coexistence in binary hard sphere mixtures
WGT Kranendonk, D Frenkel
Molecular Physics
(2006)
72
Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry
SL Price, AJ Stone, M Alderton
Molecular Physics
(2006)
52
Symmetry rules for the indirect nuclear spin-spin coupling tensor revisited
AD Buckingham, P Pyykkö, JB Robert, L Wiesenfeld
Molecular Physics
(2006)
46
A variational method for the calculation of ro-vibronic levels of any orbitally degenerate (Renner-Teller) triatomic molecule
S Carter, NC Handy
Molecular Physics
(2006)
52
Motional narrowing in the v 1/2v 2 Fermi resonance diad of CO2
J Baran, A Grofcsik, WJ Jones
Molecular Physics
(2006)
45
A rescaled MSA structure factor for dilute charged colloidal dispersions
J-P Hansen, JB Hayter
Molecular Physics
(2006)
46
Analysis of translation-rotation coupling in an orientationally disordered ionic crystal
RM Lynden-Bell, IR McDonald, ML Klein
Molecular Physics
(2006)
48