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Journal of Computational Chemistry|March 7, 2020
Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene DiimidesAyush K Narsaria, Julian D Ruijter, Trevor A Hamlin, et al.Journal of Computational Chemistry|January 8, 2020
fromage: A library for the study of molecular crystal excited states at the aggregate scaleMiguel Rivera, Michael Dommett, Amir Sidat, et al.Journal of Computational Chemistry|February 1, 2020
Following the evolution of excited states along photochemical reaction pathwaysMarco Campetella, Juan Sanz GarcíaJournal of Computational Chemistry|March 29, 2020
Natural transition orbitals for complex two-component excited state calculationsJoseph M Kasper, Xiaosong LiJournal of Computational Chemistry|March 4, 2020
Resolving a puzzling anomaly in the spin-coupled generalized valence bond description of benzeneLu T Xu, David L Cooper, Thom H DunningJournal of Computational Chemistry|January 25, 2019
CHARMM-GUI Nanodisc Builder for modeling and simulation of various nanodisc systemsYifei Qi, Jumin Lee, Jeffery B Klauda, et al.Journal of Computational Chemistry|December 10, 2020
Orbital energies and nuclear forces in DFT: Interpretation and validationRubén Laplaza, Carlos Cárdenas, Patrick Chaquin, et al.Journal of Computational Chemistry|December 11, 2020
Revisiting the effect of f-functions in predicting the right reaction mechanism for hypervalent iodine reagentsTian-Yu Sun, Kai Chen, Huakang Zhou, et al.Journal of Computational Chemistry|December 7, 2020
Molecular dynamic simulations, GIAO-NMR and TD-DFT spectroscopy analyze for zwitterionic isoleucine (ILE)N , 1 ≤ N ≤ 6, in water solutionKarinna Mendanha, Richard Costa Prado, Leonardo Bruno Assis Oliveira, et al.Journal of Computational Chemistry|December 15, 2018
Secondary structure analysis of peptides with relevance to iron-sulfur cluster nestingRebecca Hanscam, Eric M Shepard, Joan B Broderick, et al.Pageof 594