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Journal of Computational Chemistry|February 17, 2018
Semiempirical configuration interaction calculations for ru-centered dyesLisa A Fredin, Thomas C AllisonJournal of Computational Chemistry|February 17, 2018
Molecular dynamics study of taxadiene synthase catalysisAndrés M Escorcia, Jeaphianne P M van Rijn, Gui-Juan Cheng, et al.Journal of Computational Chemistry|February 17, 2018
Nature of hydration shells of a polyoxy-anion with a large cationic centre: The case of iodate ion in waterBikramjit Sharma, Amalendu ChandraJournal of Computational Chemistry|December 22, 2017
Development of non-bonded interaction parameters between graphene and water using particle swarm optimizationKarteek K Bejagam, Samrendra Singh, Sanket A DeshmukhJournal of Computational Chemistry|November 7, 2017
Host-guest interactions between octa acid and cations/nucleobasesDebdutta Chakraborty, Pratim Kumar ChattarajJournal of Computational Chemistry|November 11, 2017
Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysisFreija De Vleeschouwer, Mats Denayer, Balazs Pinter, et al.Journal of Computational Chemistry|November 17, 2017
Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarityYunwen Tao, Wenli Zou, Dieter Cremer, et al.Journal of Computational Chemistry|October 19, 2017
Toward an automated analysis of exchange pathways in spin-coupled systemsTorben Steenbock, Carmen HerrmannJournal of Computational Chemistry|November 22, 2017
An improved set of mndo parameters for sulfurMichael J S Dewar, Charles H ReynoldsJournal of Computational Chemistry|November 22, 2017
Conformational study of the trinucleotide CpGpCp-pentapeptide Gly5 complex: The important role of bridging water in the complex formationChang No Yoon, Mu Shik JhonPageof 598