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Journal of Computational Chemistry|April 1, 2020
Positron-electron correlation-polarization potential model for positron binding in polyatomic moleculesYutaro Sugiura, Haruya Suzuki, Takuma Otomo, et al.Journal of Computational Chemistry|September 28, 2020
Theoretical study of Aun clusters (n = 1-5) deposited on a rutile TiO2 (110) slab, concerning structure and stabilityEsther Agacino Valdés, Gustavo Tavizón, Pablo de la MoraJournal of Computational Chemistry|December 10, 2020
Variation of the optical properties with size and composition of small, isolated Cdx Sey + clustersMarc Jäger, Rolf SchäferJournal of Computational Chemistry|December 28, 2020
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input filesToon Verstraelen, William Adams, Leila Pujal, et al.Journal of Computational Chemistry|December 22, 2020
Extended diffusion theory: Recovering dynamics from biased/accelerated molecular simulationsArnaldo Rapallo, Roberto Gaspari, Gianvito Grasso, et al.Journal of Computational Chemistry|July 8, 2021
Photophysical properties of heavy atom containing tetrasulfonyl phthalocyanines as possible photosensitizers in photodynamic therapyBruna Clara De Simone, Marta Erminia Alberto, Nino Russo, et al.Journal of Computational Chemistry|June 10, 2021
SEQCROW: A ChimeraX bundle to facilitate quantum chemical applications to complex molecular systemsAnthony J Schaefer, Victoria M Ingman, Steven E WheelerJournal of Computational Chemistry|June 14, 2021
Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structuresAmir Karton, Peter R SpackmanJournal of Computational Chemistry|July 10, 2021
The mechanism of sorbitol dehydration in hot acidic solutionsTomomi Kondo, Takehiko Sasaki, Motoyuki ShigaJournal of Computational Chemistry|October 14, 2020
The active E4 structure of nitrogenase studied with different DFT functionalsWen-Jie Wei, Per E M SiegbahnPageof 598