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Journal of Computational Chemistry|October 12, 2018
Investigating detailed mechanism of hydrogen molecules adsorbing on single-wall carbon nanotubes using fitted force field parameters containing carbon-carbon interactionsChui-Peng Kong, Xin Gao, Ran Jia, et al.Journal of Computational Chemistry|October 12, 2018
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexesPatrick Müller, Kristof Karhan, Matthias Krack, et al.Journal of Computational Chemistry|February 25, 2022
Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy-based fragmentation methodYunzhi Li, Dong Wang, Fangjia Fu, et al.Journal of Computational Chemistry|March 23, 2022
prepareforleap: An automated tool for fast PDB-to-parameter generationDaniel R Roe, Christina BergonzoJournal of Computational Chemistry|March 24, 2022
Towards improved FAIRness of the ThermoML ArchiveDemian Riccardi, Zachary Trautt, Ala Bazyleva, et al.Journal of Computational Chemistry|March 24, 2022
CSiGaAl2 -/0 and CGeGaAl2 -/0 having planar tetracoordinate carbon atoms in their global minimum energy structuresPrasenjit Das, Pratim Kumar ChattarajJournal of Computational Chemistry|March 3, 2022
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approachesHans Georg Gallmetzer, Thomas S HoferJournal of Computational Chemistry|April 13, 2011
Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenaseStephanie B A De Beer, Alice Glättli, Johannes Hutzler, et al.Journal of Computational Chemistry|April 13, 2011
Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domainVictor M Anisimov, Claudio N CavasottoJournal of Computational Chemistry|February 14, 2006
Radical reaction C3H+NO: a mechanistic studyHong-Bin Xie, Yi-Hong Ding, Chia-Chung SunPageof 598