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The Journal of Chemical Physics|November 20, 2004
Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydrideCristian V Diaconu, Art E Cho, J D Doll, et al.
The Journal of Chemical Physics|November 20, 2004
Ab initio calculations and vibrational energy level fits for the lower singlet potential-energy surfaces of C3Khalil Ahmed, Gabriel G Balint-Kurti, Colin M Western
The Journal of Chemical Physics|November 20, 2004
Path integral influence functional theory of dynamics of coherence between vibrational states of solute in condensed phaseTaiji Mikami, Susumu Okazaki
The Journal of Chemical Physics|November 20, 2004
X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics frameworkMatteo Cavalleri, Michael Odelius, Anders Nilsson, et al.
The Journal of Chemical Physics|November 20, 2004
Surface phase behavior in Langmuir monolayers of diethylene glycol mono-n-hexadecyl ether at the air-water interfaceMd Nazrul Islam, Teiji Kato
The Journal of Chemical Physics|November 20, 2004
Discrimination in isotropic, nematic, and smectic phases of chiral calamitic molecules: a computer simulation studyY Huh, N M Cann
The Journal of Chemical Physics|November 20, 2004
The accuracy of diffusion quantum Monte Carlo simulations in the determination of molecular equilibrium structuresShih-I Lu
The Journal of Chemical Physics|November 20, 2004
Atom distributions in binary atom clusters: a perturbational approach and its validation in a case studyFlorian Weigend, Claudia Schrodt, Reinhart Ahlrichs
The Journal of Chemical Physics|November 20, 2004
A new localization scheme for the elongation methodFeng Long Gu, Yuriko Aoki, Jacek Korchowiec, et al.
The Journal of Chemical Physics|November 20, 2004
Equilibrium free energy estimates based on nonequilibrium work relations and extended dynamicsErdinç Atilgan, Sean X Sun
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