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Journal of Computational Chemistry|May 4, 2026
dmf-g16: A Gaussian Wrapper for Reliable Double-Ended Transition-State Searches With Native Input FormatsShin-Ichi Koda, Shinji SaitoJournal of Computational Chemistry|May 7, 2026
CRISP: Enhancing ASE Workflows With Advanced Molecular Simulation Post-ProcessingIndranil Saha, Daniel Willimetz, Lukáš GrajciarJournal of Computational Chemistry|May 7, 2026
GMMLP: An Efficient Software for Searching the Global-Minimum of Clusters Accelerated by Using the Machine Learning PotentialsYang-Yang Zhang, Yu Cheng, Shu-Wen ZhangJournal of Computational Chemistry|March 29, 2026
FastMDAnalysis: Software for Automated Analysis of Molecular Dynamics TrajectoriesAdekunle Aina, Derrick KwanJournal of Computational Chemistry|March 30, 2026
Simulon: An AI-Assisted, PyTorch-Native Framework of Molecular Dynamics and ModelingZongxiao Jin, Xiaobo Sun, Xiaoli Xi, et al.Journal of Computational Chemistry|March 30, 2026
σ-Resonance Stabilization of Aminomethylene by N-HalogenationSerhii Medvedko, Virinder Bhagat, J Philipp WagnerJournal of Computational Chemistry|February 24, 2026
First Principles Rovibronic Absorption Spectra of HF MoleculeNariman Abu El Kher, Maha Shibli, Mahmoud Korek, et al.Journal of Computational Chemistry|March 12, 2026
DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical ConsiderationsFelix R S Purtscher, Armin Penz, Josef M Gallmetzer, et al.Journal of Computational Chemistry|March 6, 2026
On the Bona Fide Sampling of Reaction Candidates in Red Moon Method by Replica-Exchange Molecular Dynamics Method: REMD-RM Method and Its Efficacy in Polymerization and Cross-Linking Reactions of PolypropyleneKentaro Matsumoto, Yuichi Tanaka, Seiryu Umetani, et al.Journal of Computational Chemistry|December 30, 2016
Predicting hydrophobic solvation by molecular simulation: 1. Testing united-atom alkane modelsMiguel Jorge, Nuno M Garrido, Carlos J V Simões, et al.Pageof 595