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Journal of Computational Chemistry|June 8, 2012
Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solutionConchín Meliá, Silvia Ferrer, Vicent Moliner, et al.Journal of Computational Chemistry|November 11, 2011
A possible overestimation of the effect of acetylation on lysine residues in KQ mutant analysisHirofumi Fujimoto, Mariko Higuchi, Manabu Koike, et al.Journal of Computational Chemistry|July 2, 2017
Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular modelsVitor H Menezes da Silva, Ana Paula de Lima Batista, Oscar Navarro, et al.Journal of Computational Chemistry|November 4, 2009
Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibilityKenneth W Borrelli, Benjamin Cossins, Victor GuallarJournal of Computational Chemistry|December 13, 2005
Electronic structures of 3d-metal mononitridesZhijian WuJournal of Computational Chemistry|December 13, 2005
Electron group functions for the analysis of the electronic structures of moleculesA M Tokmachev, R DronskowskiJournal of Computational Chemistry|August 25, 2018
VIBPACK: A package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical propertiesJuan M Clemente-Juan, Andrew Palii, Boris Tsukerblat, et al.Journal of Computational Chemistry|August 25, 2018
SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics packageMurat Keçeli, Fabiano Corsetti, Carmen Campos, et al.Journal of Computational Chemistry|September 22, 2018
Prion protein conversion triggered by acidic condition: a molecular dynamics study through different force fieldsHelen Nathalia Thompson, Claudia Elizabeth Thompson, Rafael Andrade Caceres, et al.Journal of Computational Chemistry|September 22, 2018
RAQET: Large-scale two-component relativistic quantum chemistry program packageMasao Hayami, Junji Seino, Yuya Nakajima, et al.Pageof 594