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Journal of Computational Chemistry|August 26, 2018
Eliminating symmetry problems in electronegativity equalization and correcting self-interaction errors in conceptual DFTLászló von SzentpályJournal of Computational Chemistry|May 8, 2019
QM/MM study of the taxadiene synthase mechanismJeaphianne P M van Rijn, Andrés M Escorcia, Walter ThielJournal of Computational Chemistry|May 8, 2019
Molecular dynamics simulation study on the inhibitory effects of choline-O-sulfate on hIAPP protofibrilationSrijita Paul, Sandip PaulJournal of Computational Chemistry|July 3, 2018
Intramolecular Natural Energy Decomposition Analysis: Applications to the Rational Design of FoldamersEduardo M SprovieroJournal of Computational Chemistry|May 13, 2017
Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theoryTalapunur Vikramaditya, Shiang-Tai LinJournal of Computational Chemistry|May 12, 2017
Accuracy of finite-difference harmonic frequencies in density functional theoryKuan-Yu Liu, Jie Liu, John M HerbertJournal of Computational Chemistry|May 5, 2017
Theoretical estimation of redox potential of biological quinone cofactorsNatacha Gillet, Bernard Lévy, Vicent Moliner, et al.Journal of Computational Chemistry|May 11, 2017
Four faces of the interaction between ions and aromatic ringsDóra Papp, Petra Rovó, Imre Jákli, et al.Journal of Computational Chemistry|September 28, 2016
A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motorMing Xing Hu, Tianlv Xu, Roya Momen, et al.Journal of Computational Chemistry|May 5, 2018
Performance evaluation of the zero-multipole summation method in modern molecular dynamics softwareShun Sakuraba, Ikuo FukudaPageof 598