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Journal of Computational Chemistry|May 14, 2024
Computational assessment of the use of graphene-based nanosheets as PtII chemotherapeutics delivery systemsDaniele Belletto, Vincenzo Vigna, Pierraffaele Barretta, et al.Journal of Computational Chemistry|December 30, 2025
Computational Insights Into All-Fused Ring Non-Fullerene Acceptors for Enhanced Stability and PerformanceSairathna Choppella, Sheik Haseena, Mahesh Kumar RavvaJournal of Computational Chemistry|December 24, 2025
Benchmarking Vibrational Second-Order Perturbation Theory Computations of Dipole Moments and Their Correlation With Electronic Density Errors Using Density Functional TheoryDylan Fowler, Kurt R BrorsenJournal of Computational Chemistry|November 20, 2025
Emergent Effect of Mixed Crowders on Protein DimerizationRajendra Rath, Sweta Pradhan, Mithun BiswasJournal of Computational Chemistry|May 6, 2024
Range-separated density functional theory using multiresolution analysis and quantum computingNicolas Poirier, Jakob S Kottmann, Alán Aspuru-Guzik, et al.Journal of Computational Chemistry|May 4, 2024
An efficient method by combining different basis sets and SAPT levelsZhihao Deng, Chang Liu, Zhongwei Li, et al.Journal of Computational Chemistry|April 29, 2024
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformersRuiqin Xu, Zhongming Jiang, Qin Yang, et al.Journal of Computational Chemistry|April 25, 2024
A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenesPierre-François Loos, Denis JacqueminJournal of Computational Chemistry|April 25, 2024
Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?Arslan R Shaimardanov, Dmitry A Shulga, Vladimir A PalyulinJournal of Computational Chemistry|May 4, 2024
MzDOCK: A free ready-to-use GUI-based pipeline for molecular docking simulationsMuzammil Kabier, Nicola Gambacorta, Daniela Trisciuzzi, et al.Pageof 598