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Journal of Computational Chemistry|November 28, 2022
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistryTaewon D Kim, M Richer, Gabriela Sánchez-Díaz, et al.Journal of Computational Chemistry|December 8, 2022
Large scale peptide screening against main protease of SARS CoV-2Md Jaish Uddin, Hasina Akhter, Urmi Chowdhury, et al.Journal of Computational Chemistry|December 8, 2022
Computational investigation of functionalized carbenes on dinitrogen activationJustin K Kirkland, Sophia K Johnson, Konstantinos D VogiatzisJournal of Computational Chemistry|June 29, 2022
Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull moleculesFeven Alemu Korsaye, Aurélien de la Lande, Ilaria CiofiniJournal of Computational Chemistry|June 29, 2022
Bonding situations in tricoordinated beryllium phenyl complexesLewis R Thomas-Hargreaves, Yu-Qian Liu, Zhong-Hua Cui, et al.Journal of Computational Chemistry|July 7, 2022
Explicit solvent repulsive scaling replica exchange molecular dynamics (RS-REMD) in molecular modeling of protein-glycosaminoglycan complexesMateusz Marcisz, Margrethe Gaardløs, Krzysztof K Bojarski, et al.Journal of Computational Chemistry|January 16, 2023
Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functionsNobuki Inoue, Takahito NakajimaJournal of Computational Chemistry|January 17, 2023
Machine-learning assisted scheduling optimization and its application in quantum chemical calculationsYingjin Ma, ZhiYing Li, Xin Chen, et al.Journal of Computational Chemistry|December 26, 2022
Evolutionary conservation of amino acids contributing to the protein folding transition stateSong-Ho Chong, Sihyun HamJournal of Computational Chemistry|December 28, 2022
Mechanism of β-hairpin formation in AzoChignolin and ChignolinRichard L Zschau, Martin ZachariasPageof 594