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Journal of Computational Chemistry|August 23, 2024
Energy and spectroscopic parameters of neutral and cations isomers of the CnH2 (n = 2-6) families using high-level ab-initio approachesLenin J Díaz Soto, Ricardo R Oliveira, Leonardo Baptista, et al.Journal of Computational Chemistry|August 21, 2024
Temperature effects on the branching dynamics in the model ambimodal (6 + 4)/(4 + 2) intramolecular cycloaddition reactionTatsuhiro Murakami, Daiki Hayashi, Yuya Kikuma, et al.Journal of Computational Chemistry|May 25, 2024
The interaction of thiocyanate with peptides-A computational studyOrlando Crescenzi, Giuseppe GrazianoJournal of Computational Chemistry|June 8, 2024
TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES inputThijs StuyverJournal of Computational Chemistry|June 7, 2024
Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy predictionVincent Tognetti, Laurent JoubertJournal of Computational Chemistry|June 7, 2024
Ionic liquids intercalation in titanium carbide MXenes: A first-principles investigationShaoze Zhang, De-En Jiang, Nan Zhou, et al.Journal of Computational Chemistry|June 7, 2024
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximationAurore E F Denjean, Jordan Rio, Ilaria Ciofini, et al.Journal of Computational Chemistry|June 3, 2024
The role of microenvironments on computed vibrationally-resolved emission spectra: The case of oxazinesNghia Nguyen Thi Minh, Carolin KönigJournal of Computational Chemistry|July 6, 2024
A systematic first-principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half-Heusler ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) for spintronics and optoelectronics applicationsMd Tarekuzzaman, Mohammad Hasin Ishraq, Md Atikur Rahman, et al.Journal of Computational Chemistry|July 6, 2024
Carbamic acid and its dimer: A computational studyCristina Puzzarini, Silvia AlessandriniPageof 598