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Journal of Computational Chemistry|May 12, 2019
Efficient optimization of natural resonance theory weightings and bond orders by gram-based convex programmingEric D Glendening, Stephen J Wright, Frank WeinholdJournal of Computational Chemistry|May 9, 2018
Size-guided multi-seed heuristic method for geometry optimization of clusters: Application to benzene clustersHiroshi TakeuchiJournal of Computational Chemistry|April 23, 2018
Magnetic ordering and metal-atom site preference in tetragonal CrMnAs: Electronic correlation effectsLaura Lutz-Kappelman, Yuemei Zhang, Gordon J MillerJournal of Computational Chemistry|October 30, 2021
Improving ligand-ranking of AutoDock Vina by changing the empirical parametersT Ngoc Han Pham, Trung Hai Nguyen, Nguyen Minh Tam, et al.Journal of Computational Chemistry|May 5, 2022
Exploration of high dimensional free energy landscapes by a combination of temperature-accelerated sliced sampling and parallel biasingAbhinav Gupta, Shivani Verma, Ramsha Javed, et al.Journal of Computational Chemistry|April 27, 2022
Using steered molecular dynamic tension for assessing quality of computational protein structure modelsLyman Monroe, Daisuke KiharaJournal of Computational Chemistry|April 28, 2022
Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocyclesBónis Barcza, Ádám B Szirmai, Katalin J Szántó, et al.Journal of Computational Chemistry|July 19, 2022
Automatic generation of complementary auxiliary basis sets for explicitly correlated methodsEmmanouil Semidalas, Jan M L MartinJournal of Computational Chemistry|April 23, 2022
TUPÃ: Electric field analyses for molecular simulationsMarcelo D Polêto, Justin A LemkulJournal of Computational Chemistry|April 26, 2022
Two-layer molecular rotors: A zinc dimer rotating over planar hypercoordinate motifsRui Yu, Gai-Ru Yan, Yu-Qian Liu, et al.Pageof 598