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- Currently displaying 20641 - 20660 of 31130 publications
Ligand Field Effects on the Aqueous Ru(III)/Ru(II) Redox Couple from an All-Atom Density Functional Theory Perspective
J Chem Theory Comput
(2006)
2
1403
(doi: 10.1021/ct600169e)
A new basis set for molecular wavefunctions
Molecular Physics
(2006)
26
715
(doi: 10.1080/00268977300102031)
Approximate relation between the melting of hard spheres and ellipsoidal platelets and needles
Molecular Physics
(2006)
54
145
(doi: 10.1080/00268978500100121)
Electric field-gradient-induced birefringence in N2, C2H6, C3H6, Cl2, N2O and CH3F
Molecular Physics
(2006)
49
703
(doi: 10.1080/00268978300101481)
RADIAL DISTRIBUTION FUNCTIONS FOR INVERSE-12 (SOFT SPHERE) FLUIDS
Molecular Physics
(2006)
23
853
(doi: 10.1080/00268977200100851)
Chemical shift calculations for carbon, nitrogen and oxygen in simple molecules
Molecular Physics
(2006)
19
371
(doi: 10.1080/00268977000101371)
A variational method for the calculation of rovibrational levels of any triatomic molecule
Molecular Physics
(2006)
49
745
(doi: 10.1080/00268978300101521)
Electromagnetic properties of BH (1Σ+) using CASSCF wavefunctions
Molecular Physics
(2006)
49
1277
(doi: 10.1080/00268978300101931)
X-ray Scattering Study of the Effect of Hydration on the Cross-β Structure of Amyloid Fibrils
J Am Chem Soc
(2006)
128
11738
(doi: 10.1021/ja063751v)
Solid-solid and liquid-solid phase equilibria for the restricted primitive model
Molecular Physics
(2006)
87
159
(doi: 10.1080/00268979650027702)
Desolvation tips the balance: Solvent effects on aromatic interactions
Chem Commun (Camb)
(2006)
3806
(doi: 10.1039/b608165g)
Theory and applications of spin-restricted open-shell Møller-Plesset theory
Molecular Physics
(2006)
79
777
(doi: 10.1080/00268979300101621)
The stability of the AB13 crystal in a binary hard sphere system
Molecular Physics
(2006)
79
105
(doi: 10.1080/00268979300101101)
Quadrature schemes for integrals of density functional theory
Molecular Physics
(2006)
78
997
(doi: 10.1080/00268979300100651)
Coexistence in small inert gas clusters
Molecular Physics
(2006)
78
151-171
(doi: 10.1080/00268979300100141)
ROVIBRONIC (2)B(1)(PI(U))-(2)A(1) SPECTRUM OF THE BH2 RADICAL
Molecular Physics
(2006)
77
549
(doi: 10.1080/00268979200102611)
Towards an accurate intermolecular potential for water
Molecular Physics
(2006)
77
439
(doi: 10.1080/00268979200102541)
Thermodynamic properties of binary hard sphere mixtures
Molecular Physics
(2006)
72
715
(doi: 10.1080/00268979100100521)
