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Journal of Computational Chemistry|April 11, 2017
[Cu6 (NGuaS)6 ]2+ and its oxidized and reduced derivatives: Confining electrons on a torusMatthias Witte, Martin Rohrmüller, Uwe Gerstmann, et al.Journal of Computational Chemistry|April 21, 2017
libKEDF: An accelerated library of kinetic energy density functionalsJohannes M Dieterich, William C Witt, Emily A CarterJournal of Computational Chemistry|April 22, 2017
On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculationsAlvaro Muñoz-Castro, R Bruce KingJournal of Computational Chemistry|April 25, 2017
Cassandra: An open source Monte Carlo package for molecular simulationJindal K Shah, Eliseo Marin-Rimoldi, Ryan Gotchy Mullen, et al.Journal of Computational Chemistry|April 25, 2017
Effects from metal ion in tumor endothelial marker 8 and anthrax protective antigen: BioLayer Interferometry experiment and molecular dynamics simulation studyZhe Jia, Christine Ackroyd, Tingting Han, et al.Journal of Computational Chemistry|April 3, 2019
Description of noncovalent interactions involving π-system with high precision: An assessment of RPA, MP2, and DFT-D methodsHe Su, Hui Wang, Hongyan Wang, et al.Journal of Computational Chemistry|April 3, 2019
Substitution effects on olefin epoxidation catalyzed by Oxoiron(IV) porphyrin π-cation radical complexes: A dft studyZhifeng Ma, Kasumi Ukaji, Naoki Nakatani, et al.Journal of Computational Chemistry|April 3, 2019
Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum modelMiquel Garcia-Ratés, Frank NeeseJournal of Computational Chemistry|July 14, 2019
TacoxDNA: A user-friendly web server for simulations of complex DNA structures, from single strands to origamiAntonio Suma, Erik Poppleton, Michael Matthies, et al.Journal of Computational Chemistry|July 14, 2019
Ab Initio Ground-State Potential Energy Function and Vibration-Rotation Energy Levels of Aluminum MonohydrideJacek KoputPageof 598