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Journal of Computational Chemistry|April 20, 2020
Fluorine as a Lewis acid: A symmetry-adapted perturbation theory based on density functional theory and interacting quantum atoms study of noncovalent interactions in the NCF⋯NH3 complexNasim Orangi, Kiamars EskandariJournal of Computational Chemistry|April 24, 2020
Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD-peptidaseQianyi Cheng, Nathan J DeYonkerJournal of Computational Chemistry|August 14, 2016
Local electric dipole moments: A generalized approachLynn Groß, Carmen HerrmannJournal of Computational Chemistry|October 25, 2019
Pseudodiagonalization-based wavefunction optimization with contracted planewave basis functionsDuncan W Stuart, Nicholas J MoseyJournal of Computational Chemistry|July 23, 2015
Understanding the basis of I50V-induced affinity decrease in HIV-1 protease via molecular dynamics simulations using polarized force fieldRui Duan, Raudah Lazim, Dawei ZhangJournal of Computational Chemistry|July 25, 2015
Strain in nonclassical silicon hydrides: An insight into the "ultrastability" of sila-bi[6]prismane (Si18 H12) cluster with the endohedrally trapped silicon atom, Si19 H12Grygoriy A Dolgonos, Koshka MekalkaJournal of Computational Chemistry|July 19, 2016
Stability of functionalized corannulene cations [R-C20 H10 ](+) : An influence of the nature of R-GroupJingbai Li, Giovana da Silva Ramos, Andrey Yu RogachevJournal of Computational Chemistry|July 19, 2016
Thermodynamic compatibility of actives encapsulated into PEG-PLA nanoparticles: In Silico predictions and experimental verificationAndreas Erlebach, Timm Ott, Christoph Otzen, et al.Journal of Computational Chemistry|September 2, 2025
Hybrid Diagonal Approximation in Time-Dependent Auxiliary Density Functional TheoryKevin O Pérez-Becerra, Jesús N Pedroza-Montero, Mark R Pederson, et al.Journal of Computational Chemistry|September 2, 2025
Electrostatic Potentials at Nuclei for Atoms From Z = 1 to Z = 54 Using the aHGBSP1-5 Basis SetMilan R Milovanović, Jane S MurrayPageof 598