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Most Cited Articles of Molecular Physics in 2004

Title	Journal	Year	Citations
Performance of the OPBE exchange-correlation functional	Molecular Physics	2004	330
Fast Hartree–Fock theory using local density fitting approximations	Molecular Physics	2004	257
Europium probe for estimation of site symmetry in glass films, glasses and crystals	Molecular Physics	2004	228
Raman optical activity comes of age	Molecular Physics	2004	174
Some further applications of discrete path sampling to cluster isomerization	Molecular Physics	2004	163
Computational study of imidazolium-based ionic solvents with alkyl substituents of different lengths	Molecular Physics	2004	159
Molecular modelling of adsorption in novel nanoporous metal–organic materials	Molecular Physics	2004	120
Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds?	Molecular Physics	2004	119
Macroscopic and microscopic properties of solutions of aromatic compounds in an ionic liquid	Molecular Physics	2004	107
Simulated water adsorption isotherms in carbon nanopores	Molecular Physics	2004	86
The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer	Molecular Physics	2004	79
The electron and nuclear orbitals model: current challenges and future prospects	Molecular Physics	2004	72
Variational vibrational calculations using high-order anharmonic force fields	Molecular Physics	2004	61
Field-evaporation from first-principles	Molecular Physics	2004	60
Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon	Molecular Physics	2004	60
New classes of non-iterative energy corrections to multi-reference coupled-cluster energies	Molecular Physics	2004	54
Excitation energies of some d1 systems calculated using time-dependent density functional theory: an implementation of open-shell TDDFT theory for doublet–doublet excitations	Molecular Physics	2004	54
High excitations in coupled-cluster series: vibrational energy levels of ammonia	Molecular Physics	2004	54
Semi-empiric approach to the calculation of H2O and CO2 line broadening and shifting	Molecular Physics	2004	52
Getting the most from molecular simulation	Molecular Physics	2004	48
Understanding and predicting structure–property relations in polymeric materials through molecular simulations	Molecular Physics	2004	48
Activation of anti-cancer drug cisplatin — is the activated complex fully aquated?	Molecular Physics	2004	47
Temperature effect in a montmorillonite clay at low hydration—microscopic simulation	Molecular Physics	2004	47
Using on-top pair density for construction of correlation functionals for multideterminant wave functions	Molecular Physics	2004	46
Structure and dielectric properties of polar fluids with extended dipoles: results from numerical simulations	Molecular Physics	2004	42

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Molecular Physics

Most Cited Articles of Molecular Physics in 2004