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Journal of Computational Chemistry|June 30, 2006
A DFT study on the relative affinity for oxygen of the alpha and beta subunits of hemoglobinJean-Didier Maréchal, Feliu Maseras, Agustí Lledós, et al.Journal of Computational Chemistry|August 19, 2006
Explicit factorization of external coordinates in constrained statistical mechanics modelsPablo Echenique, Iván CalvoJournal of Computational Chemistry|April 29, 2005
Adaptive approach for nonlinear sensitivity analysis of reaction kineticsIllia Horenko, Sönke Lorenz, Christof Schütte, et al.Journal of Computational Chemistry|June 28, 2005
Energetic and topological analyses of the oxidation reaction between Mo(n) (n = 1, 2) and N2OMaria Del Carmen Michelini, Nino Russo, Mohammad Esmaïl Alikhani, et al.Journal of Computational Chemistry|September 8, 2005
Calculation of rotational partition functions by an efficient Monte Carlo importance sampling techniqueM Tafipolsky, R SchmidJournal of Computational Chemistry|September 13, 2005
Effect of the axial cysteine ligand on the electronic structure and reactivity of high-valent iron(IV) oxo-porphyrins (Compound I): a theoretical studyYoong-Kee Choe, Shigeru NagaseJournal of Computational Chemistry|May 9, 2007
Parallel DFT gradients using the Fourier Transform Coulomb methodJon Baker, Krzysztof Wolinski, Peter PulayJournal of Computational Chemistry|December 5, 2022
Aggregation propensities of proteins with varying degrees of disorderPriya Dey, Parbati BiswasJournal of Computational Chemistry|June 9, 2022
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energyKenichiro Takaba, Chiduru Watanabe, Atsushi Tokuhisa, et al.Journal of Computational Chemistry|November 28, 2022
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistryTaewon D Kim, M Richer, Gabriela Sánchez-Díaz, et al.Pageof 598