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Journal of Computational Chemistry|December 5, 2024
Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen BondAiran F S Brito, Adelia J A Aquino, José Roberto Dos Santos Politi, et al.Journal of Computational Chemistry|December 11, 2024
Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in RetinalSimon Ghysbrecht, Luca Donati, Bettina G KellerJournal of Computational Chemistry|August 30, 2024
Delocalization-ratio analysis of 3-center bonding in position-space for closo-boranes and related systems: Approaching the styx picture and beyondFrank R WagnerJournal of Computational Chemistry|August 30, 2024
Ab initio electronic absorption spectra of para-nitroaniline in different solvents: Intramolecular charge transfer effectsMatheus Máximo-Canadas, Lucas Modesto-Costa, Itamar BorgesJournal of Computational Chemistry|September 10, 2024
Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum-chemical calculationsRoberto López, Dimas SuárezJournal of Computational Chemistry|September 6, 2024
A computational mechanistic study on the formation of aryl sulfonyl fluorides via Bi(III) redox-neutral catalysis and further rational designZhaoyin Zhang, Qin Ma, Xing Yang, et al.Journal of Computational Chemistry|August 27, 2024
Sulfide release and rebinding in the mechanism for nitrogenasePer E M SiegbahnJournal of Computational Chemistry|August 27, 2024
GNN-DDAS: Drug discovery for identifying anti-schistosome small molecules based on graph neural networkXin Zeng, Peng-Kun Feng, Shu-Juan Li, et al.Journal of Computational Chemistry|July 9, 2024
An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guessLinping Hu, Yanoar Pribadi Sarwono, Yonglong Ding, et al.Journal of Computational Chemistry|July 11, 2024
Three-dimensional representation of the pure electric-dipole and the mixed first hyperpolarizabilities: The modified unit sphere representationAndrea Bonvicini, Benoît ChampagnePageof 593