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  • Currently displaying 20621 - 20640 of 31086 publications
Author(s)
Publication title
Journal Name
Publication year
Exchange functionals and potentials
R Neumann, RH Nobes, NC Handy
Molecular Physics
(2006)
87
Solid-solid and liquid-solid phase equilibria for the restricted primitive model
B Smit, K Esselink, D Frenkel
Molecular Physics
(2006)
87
Thermodynamic properties of binary hard sphere mixtures
WGT Kranendonk, D Frenkel
Molecular Physics
(2006)
72
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
Calculations of the ro-vibrational absorption transition probabilities in triatomic molecules
S Carter, J Senekowitsch, NC Handy, P Rosmus
Molecular Physics
(2006)
65
Ubiquitin: A Small Protein Folding Paradigm
SE Jackson
ChemInform
(2006)
37
Simulation of the adhesive-hard-sphere model
WGT Kranendonk, D Frenkel
Molecular Physics
(2006)
64
An Experiment in Crystal Structure Prediction by Popular Vote
GM Day, WDS Motherwell
Crystal Growth and Design
(2006)
6
X-ray Scattering Study of the Effect of Hydration on the Cross-β Structure of Amyloid Fibrils
AM Squires, GL Devlin, SL Gras, AK Tickler, CE MacPhee, CM Dobson
J Am Chem Soc
(2006)
128
The vibrational levels of C2H2using an internal coordinate vibrational hamiltonian
S Carter, NC Handy
Molecular Physics
(2006)
53
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
Monte carlo study of the isotropic and nematic phases of infinitely thin hard platelets
R Eppenga, D Frenkel
Molecular Physics
(2006)
52
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
Molecular motion in a model of liquid acetonitrile
HJ Böhm, RM Lynden-Bell, PA Madden, IR McDonald
Molecular Physics
(2006)
51
A 6-SITE INTERMOLECULAR POTENTIAL SCHEME FOR THE AZABENZENE MOLECULES, DERIVED BY CRYSTAL-STRUCTURE ANALYSIS
SL Price, AJ Stone
Molecular Physics
(2006)
51
Analysis of translation-rotation coupling in an orientationally disordered ionic crystal
RM Lynden-Bell, IR McDonald, ML Klein
Molecular Physics
(2006)
48
A Monte Carlo study of semi-dilute hard sphere mixtures
PH Fries, J-P Hansen
Molecular Physics
(2006)
48
A rescaled MSA structure factor for dilute charged colloidal dispersions
J-P Hansen, JB Hayter
Molecular Physics
(2006)
46
Symmetry rules for the indirect nuclear spin-spin coupling tensor revisited
AD Buckingham, P Pyykkö, JB Robert, L Wiesenfeld
Molecular Physics
(2006)
46