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Journal of Computational Chemistry|July 7, 2015
Energy exchange network of inter-residue interactions within a thermally fluctuating protein molecule: A computational studyTakakazu Ishikura, Yuki Iwata, Tatsuro Hatano, et al.Journal of Computational Chemistry|February 12, 2025
Recurrent Neural Network/Machine Learning Predictions of Reactive Channels in H+ + C2H4 at ELab = 30 eV: A Prototype of Ion Cancer Therapy ReactionsDebojyoti Das, Erico S Teixeira, Jorge A MoralesJournal of Computational Chemistry|February 4, 2025
Probability Density Analysis Reveals Substantial Differences Between the Dinitrogen and Acetylene Triple BondsMichel V Heinz, Emma Gorgas, Nicole Maser, et al.Journal of Computational Chemistry|February 12, 2025
Highly Efficient Numerical Method for Modeling Mofs Containing Transition Metal IonsD D Raenko, A L TchougreeffJournal of Computational Chemistry|February 4, 2025
AIMD-Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter-System Crossing in Photocatalytic ChromophoresGoran Giudetti, Shaama Mallikarjun Sharada, Anna I KrylovJournal of Computational Chemistry|January 28, 2025
Theoretical Study on Adsorption of Halogenated Benzenes on Montmorillonites Modified With M(I)/M(II) CationsDaniel Tunega, Martin H Gerzabek, Leonard BöhmJournal of Computational Chemistry|January 26, 2025
The Degree and Origin of the Cooperativity of the Chalcogen (Ch···N) and Dihydrogen (H···H) Bonds in Some Triad SystemsAboulfazl Soufi, Sadegh SalehzadehJournal of Computational Chemistry|January 26, 2025
Qcforever2: Advanced Automation of Quantum Chemistry ComputationsMasato Sumita, Kei Terayama, Shoichi Ishida, et al.Journal of Computational Chemistry|February 4, 2025
The Structural, Electronic and Vibrational Properties of LaCrO . A Quantum Mechanical Investigation by Using an All Electron Gaussian Type Basis Set and a Full Range Hybrid FunctionalKhaled E El-Kelany, Alexander Platonenko, Klaus Doll, et al.Journal of Computational Chemistry|January 11, 2025
Coherent Excitation of the CH Stretching Vibrations in C2H4 +: The Role of the Derivative Coupling Studied by the Quantum Ehrenfest MethodThierry Tran, Graham A Worth, Michael A RobbPageof 598