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The Journal of Chemical Physics|June 24, 2010
Resonating valence bond wave function with molecular orbitals: application to first-row moleculesMariapia Marchi, Sam Azadi, Michele Casula, et al.
The Journal of Chemical Physics|June 24, 2010
A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and foldingXiangqian Hu, David N Beratan, Weitao Yang
The Journal of Chemical Physics|June 24, 2010
Multimode simulation of dimer absorption spectra from first principles calculations: application to the 3,4,9,10-perylenetetracarboxylic diimide dimerJulien Guthmuller, Freddy Zutterman, Benoît Champagne
The Journal of Chemical Physics|June 24, 2010
Tautomeric equilibrium and hydrogen shifts in tetrazole and triazoles: focal-point analysis and ab initio limitRoman M Balabin
The Journal of Chemical Physics|June 24, 2010
The internal energy of CO2 produced by the catalytic oxidation of CH3OH by O2 on polycrystalline platinumT L Peng, S L Bernasek
The Journal of Chemical Physics|June 24, 2010
Size distributions of quantum islands on stepped substratesS Liang, H L Zhu, W Wang
The Journal of Chemical Physics|June 24, 2010
Rouse modes of self-avoiding flexible polymersDebabrata Panja, Gerard T Barkema
The Journal of Chemical Physics|November 9, 2010
State-dependent biasing method for importance sampling in the weighted stochastic simulation algorithmMin K Roh, Dan T Gillespie, Linda R Petzold
The Journal of Chemical Physics|November 9, 2010
Classical photodissociation dynamics with Bohr quantizationL Bonnet
The Journal of Chemical Physics|November 9, 2010
Molecular core-valence correlation effects involving the post-d elements Ga-Rn: benchmarks and new pseudopotential-based correlation consistent basis setsKirk A Peterson, Kazim E Yousaf
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