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Journal of Computational Chemistry|October 3, 2018
Revisit of large-gap Si16 clusters encapsulating group-IV metal atoms (Ti, Zr, Hf)Xue Wu, Si Zhou, Xiaoming Huang, et al.Journal of Computational Chemistry|October 4, 2018
Comparison of free-energy methods using a tripeptide-water model systemManuela Maurer, Niels Hansen, Chris OostenbrinkJournal of Computational Chemistry|October 4, 2018
Systematic High-Accuracy Prediction of Electron Affinities for Biological QuinonesChristine E Schulz, Achintya Kumar Dutta, Róbert Izsák, et al.Journal of Computational Chemistry|October 5, 2018
Reduction of OH vibrational frequencies in amino acids by positron attachmentYutaro Sugiura, Kento Suzuki, Toshiyuki Takayanagi, et al.Journal of Computational Chemistry|October 5, 2018
Attraction between electrophilic caps: A counterintuitive case of noncovalent interactionsChangwei Wang, David Danovich, Sason Shaik, et al.Journal of Computational Chemistry|October 5, 2018
A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticlesAlexey L Kaledin, Craig L Hill, Tianquan Lian, et al.Journal of Computational Chemistry|May 25, 2019
Molecular dynamics simulation of anticancer drug delivery from carbon nanotube using metal nanowiresMohsen Abbaspour, Majid Namayandeh Jorabchi, Hamed Akbarzadeh, et al.Journal of Computational Chemistry|June 8, 2019
NBO 7.0: New vistas in localized and delocalized chemical bonding theoryEric D Glendening, Clark R Landis, Frank WeinholdJournal of Computational Chemistry|June 8, 2019
autoCAS: A Program for Fully Automated Multiconfigurational CalculationsChristopher J Stein, Markus ReiherJournal of Computational Chemistry|May 10, 2019
A conserved asparagine in a ubiquitin-conjugating enzyme positions the substrate for nucleophilic attackWalker M Jones, Aaron G Davis, R Hunter Wilson, et al.Pageof 593