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Journal of Computational Chemistry|November 20, 2013
The photoisomerization of 11-cis-retinal protonated Schiff base in gas phase: insight from spin-flip density functional theoryPanwang Zhou, Jianyong Liu, Keli Han, et al.Journal of Computational Chemistry|November 20, 2013
Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theoryMahdi Shirazi, Simon D ElliottJournal of Computational Chemistry|October 24, 2013
Multi-level quantum Monte Carlo wave functions for complex reactions: the decomposition of α-hydroxy-dimethylnitrosamineFrancesco Fracchia, Claudia Filippi, Claudio AmovilliJournal of Computational Chemistry|October 20, 2017
Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculationsYoshifumi Nishimura, Hiromi NakaiJournal of Computational Chemistry|December 12, 2017
Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!Arpita Varadwaj, Pradeep R Varadwaj, Koichi YamashitaJournal of Computational Chemistry|December 16, 2017
Excitation energy transfer pathways in light-harvesting proteins: Modeling with PyFRECYana Kholod, Michael DeFilippo, Brittany Reed, et al.Journal of Computational Chemistry|January 12, 2018
How are the charge transfer descriptors affected by the quality of the underpinning electronic density?Federica Maschietto, Marco Campetella, Michael J Frisch, et al.Journal of Computational Chemistry|December 28, 2017
Pyrite: A blender plugin for visualizing molecular dynamics simulations using industry-standard rendering techniquesNivedita Rajendiran, Jacob D DurrantJournal of Computational Chemistry|December 29, 2017
Predicting stability limits for pure and doped dicationic noble gas clusters undergoing coulomb explosion: A parallel tempering based studySankar Ghorai, Pinaki ChaudhuryJournal of Computational Chemistry|December 23, 2017
B,N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculationsChiara Ricca, Frédéric Labat, Claudia Zavala, et al.Pageof 598