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  • Currently displaying 20681 - 20700 of 31138 publications
Author(s)
Publication title
Journal Name
Publication year
An Experiment in Crystal Structure Prediction by Popular Vote
GM Day, WDS Motherwell
Crystal Growth & Design
(2006)
6
Raman spectra of asymmetric top molecules. Part V. The v1, v3 and v5 bands of ethylene
RB Foster, GW Hills, WJ Jones
Molecular Physics
(2006)
33
Raman spectra of asymmetric top molecules. Part IV. Vibration-rotation selection rules and general band contours
GW Hills, RB Foster, WJ Jones
Molecular Physics
(2006)
33
Evaluation of anisotropic model intermolecular pair potentials using anab initioSCF-CI surface
SL Price, AJ Stone
Molecular Physics
(2006)
40
A new approach to bonding in transition metal clusters
AJ Stone
Molecular Physics
(2006)
41
Desolvation tips the balance: Solvent effects on aromatic interactions
SL Cockroft, CA Hunter
Chemical Communications
(2006)
Dipole polarizability formulae
D Bishop, LM Cheung, AD Buckingham
Molecular Physics
(2006)
41
Ray scattering study of the effect of hydration on the cross-beta structure of amyloid fibrils
AM Squires, GL Devlin, SL Gras, AK Tickler, CE MacPhee, CM Dobson
J Am Chem Soc
(2006)
128
Two-group model for the Rayleigh and Raman circular intensity differential—formulation for general geometries
AJ Stone
Molecular Physics
(2006)
33
Monte carlo study of the isotropic and nematic phases of infinitely thin hard platelets
R Eppenga, D Frenkel
Molecular Physics
(2006)
52
Solid-solid and liquid-solid phase equilibria for the restricted primitive model
B Smit, K Esselink, D Frenkel
Molecular Physics
(2006)
87
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
Exchange functionals and potentials
R Neumann, RH Nobes, NC Handy
Molecular Physics
(2006)
87
Ubiquitin: A Small Protein Folding Paradigm
SE Jackson
ChemInform
(2006)
37
Motional narrowing in the v 1/2v 2 Fermi resonance diad of CO2
J Baran, A Grofcsik, WJ Jones
Molecular Physics
(2006)
45
A variational method for the calculation of vibrational levels of any triatomic molecule
S Carter, NC Handy
Molecular Physics
(2006)
47
The anisotropy of the Cl2−Cl2pair potential as shown by the crystal structure Evidence for intermolecular bonding or lone pair effects?
SL Price, AJ Stone
Molecular Physics
(2006)
47
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
The stability of the AB13 crystal in a binary hard sphere system
MD Eldridge, PA Madden, D Frenkel
Molecular Physics
(2006)
79
Quadrature schemes for integrals of density functional theory
CW Murray, NC Handy, GJ Laming
Molecular Physics
(2006)
78