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Journal of Computational Chemistry|November 15, 2017
Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanicsRuixing Wang, Mikhail Ozhgibesov, Hajime HiraoJournal of Computational Chemistry|November 17, 2017
BonnMag: Computer program for ligand-field analysis of f n systems within the angular overlap modelAnna Bronova, Thomas Bredow, Robert Glaum, et al.Journal of Computational Chemistry|November 3, 2017
Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on grapheneAdrian Calborean, Cristian Morari, Pascale MaldiviJournal of Computational Chemistry|November 4, 2017
Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positionsGuillaume Acke, Sofie Van Damme, Remco W A Havenith, et al.Journal of Computational Chemistry|September 7, 2017
On the Existence of HeHe Bond in the Endohedral Fullerene Hе2 @C60Tymofii Yu Nikolaienko, Eugene S Kryachko, Grygoriy A DolgonosJournal of Computational Chemistry|October 1, 2017
The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force densityLizé-Mari Ferreira, Alan Eaby, Jan DillenJournal of Computational Chemistry|September 24, 2017
A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular levelDebarati DasGupta, Varun Mandalaparthy, Bhyravabhotla JayaramJournal of Computational Chemistry|September 20, 2017
Comparison of a quantum random number generator with pseudorandom number generators for their use in molecular Monte Carlo simulationsDario Ghersi, Abhishek Parakh, Mihaly MezeiJournal of Computational Chemistry|June 29, 2016
Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profileYusuke Kanematsu, Masanori Tachikawa, Yu TakanoJournal of Computational Chemistry|June 30, 2016
Using the gini coefficient to measure the chemical diversity of small-molecule librariesIwona E Weidlich, Igor V FilippovPageof 598