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Journal of Computational Chemistry|September 23, 2018
CONDON 3.0: An Updated Software Package for Magnetochemical Analysis-All the Way to Polynuclear Actinide ComplexesManfred Speldrich, Jan van Leusen, Paul KögerlerJournal of Computational Chemistry|October 5, 2018
Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated MethanolApurba Nandi, Chen Qu, Joel M BowmanJournal of Computational Chemistry|October 5, 2018
Exploration of Carbon Allotropes with Four-membered Ring Structures on Quantum Chemical Potential Energy SurfacesKoichi Ohno, Hiroko Satoh, Takeaki Iwamoto, et al.Journal of Computational Chemistry|October 16, 2018
Theoretical investigations on geometrical and electronic structures of silver clustersTakao TsunedaJournal of Computational Chemistry|October 16, 2018
FALDI-based criterion for and the origin of an electron density bridge with an associated (3,-1) critical point on Bader's molecular graphJurgens H de Lange, Daniël M E van Niekerk, Ignacy CukrowskiJournal of Computational Chemistry|October 16, 2018
Infrared and Raman active vibrational modes in MoS2 -based nanotubes: Symmetry analysis and first-principles calculationsRobert A Evarestov, Andrei V BanduraJournal of Computational Chemistry|October 10, 2018
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital methodHiroya Nakata, Dmitri G FedorovJournal of Computational Chemistry|October 10, 2018
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 modelMilena Vujović, Mioy Huynh, Sebastian Steiner, et al.Journal of Computational Chemistry|October 12, 2018
Implementing dimer metadynamics using gromacsM NavaJournal of Computational Chemistry|October 12, 2018
A new protein nucleic-acid coarse-grained force field based on the UNRES and NARES-2P force fieldsAdam K Sieradzan, Artur Giełdoń, Yanping Yin, et al.Pageof 598