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Journal of Computational Chemistry|December 31, 2013
Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and microwave spectrumAngelika Baranowska-Łączkowska, Berta FernándezJournal of Computational Chemistry|July 5, 2014
PCASSO: a fast and efficient Cα-based method for accurately assigning protein secondary structure elementsSean M Law, Aaron T Frank, Charles L BrooksJournal of Computational Chemistry|December 10, 2013
Hamiltonian replica-exchange simulations with adaptive biasing of peptide backbone and side chain dihedral anglesKatja Ostermeir, Martin ZachariasJournal of Computational Chemistry|December 10, 2013
Study of Cl(-)(H2O)n (n = 1-4) using basin-hopping method coupled with density functional theoryShuai Jiang, Yi-Rong Liu, Teng Huang, et al.Journal of Computational Chemistry|April 1, 2016
Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materialsDaniel Bellinger, Volker Settels, Wenlan Liu, et al.Journal of Computational Chemistry|August 9, 2017
A DFT study on 1,4-dihydro-1,4-azaborinine annulated linear polyacenes: Absorption spectra, singlet-triplet energy gap, aromaticity, and HOMO-LUMO energy modulationRamachandran Rakhi, Cherumuttathu H SureshJournal of Computational Chemistry|August 11, 2017
Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensionsMasahiko Nakano, Takeshi Yoshikawa, So Hirata, et al.Journal of Computational Chemistry|August 11, 2017
iVI: An iterative vector interaction method for large eigenvalue problemsChao Huang, Wenjian Liu, Yunlong Xiao, et al.Journal of Computational Chemistry|August 26, 2017
Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspectivePeter I Maxwell, Paul L A PopelierJournal of Computational Chemistry|July 14, 2016
Efficient implementation of constant pH molecular dynamics on modern graphics processorsEvan J Arthur, Charles L BrooksPageof 598