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Journal of Computational Chemistry|August 19, 2015
New density functional parameterizations to accurate calculations of electric field gradient variations among compoundsRégis Tadeu Santiago, Roberto Luiz Andrade HaidukeJournal of Computational Chemistry|June 19, 2016
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computationHiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, et al.Journal of Computational Chemistry|June 19, 2016
CarbBuilder: Software for building molecular models of complex oligo- and polysaccharide structuresMichelle M Kuttel, Jonas Ståhle, Göran WidmalmJournal of Computational Chemistry|May 4, 2019
Ab initio structure and vibration-rotation dynamics of germylene, GeH2Jacek KoputJournal of Computational Chemistry|May 8, 2019
Comment on "Theoretical Investigations on Geometrical and Electronic Structures of Silver Clusters"Pham Vu Nhat, Nguyen Thanh Si, Minh Tho NguyenJournal of Computational Chemistry|May 18, 2019
Hydrogen bond donors and acceptors are generally depolarized in α-helices as revealed by a molecular tailoring approachHiroko X Kondo, Ayumi Kusaka, Colin K Kitakawa, et al.Journal of Computational Chemistry|May 30, 2019
On the geometry dependence of tuned-range separated hybrid functionalsJulien Eng, Beth A Laidlaw, Thomas J PenfoldJournal of Computational Chemistry|May 31, 2019
Halogen bonding with the halogenabenzene bird structure, halobenzene, and halocyclopentadieneEmma L Cates, Tanja van MourikJournal of Computational Chemistry|September 19, 2018
Why different water models predict different structures under 2D confinementJames Dix, Leo Lue, Paola CarboneJournal of Computational Chemistry|September 19, 2018
Maximal orbital analysis of molecular wavefunctionsMichel Dupuis, Meghana NallapuPageof 598