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Journal of Computational Chemistry|April 28, 2015
DOCK 6: Impact of new features and current docking performanceWilliam J Allen, Trent E Balius, Sudipto Mukherjee, et al.Journal of Computational Chemistry|March 11, 2023
BSSE-corrected consistent Gaussian basis sets of triple-zeta valence quality of the lanthanides La-Lu for solid-state calculationsLeopold Maximilian Seidler, Joachim Laun, Thomas BredowJournal of Computational Chemistry|March 3, 2023
Solvation free energy arithmetic for small organic moleculesAleksandar Lazaric, Viren Pattni, Kaprao Fuegner, et al.Journal of Computational Chemistry|August 7, 2016
Partial hessian fitting for determining force constant parameters in molecular mechanicsRuixing Wang, Mikhail Ozhgibesov, Hajime HiraoJournal of Computational Chemistry|July 9, 2015
Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMDKęstutis Aidas, Kiril Lanevskij, Rytis Kubilius, et al.Journal of Computational Chemistry|July 16, 2015
Noncatalytic bromination of benzene: A combined computational and experimental studyAndrey V Shernyukov, Alexander M Genaev, George E Salnikov, et al.Journal of Computational Chemistry|July 18, 2015
Self-guided Langevin dynamics via generalized Langevin equationXiongwu Wu, Bernard R Brooks, Eric Vanden-EijndenJournal of Computational Chemistry|July 1, 2015
Libcint: An efficient general integral library for Gaussian basis functionsQiming SunJournal of Computational Chemistry|June 30, 2015
Fragment-based similarity searching with infinite color spaceJakub Gunera, Peter KolbJournal of Computational Chemistry|April 25, 2015
Electronic, bonding, and optical properties of 1d [CuCN]n (n = 1-10) chains, 2d [CuCN]n (n = 2-10) nanorings, and 3d [Cun (CN)n ]m (n = 4, m = 2, 3; n = 10, m = 2) tubes studied by DFT/TD-DFT methodsAthanassios C Tsipis, Alexandros V StalikasPageof 598