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Journal of Computational Chemistry|May 27, 2022
Computation of cavity shapes, sizes, and plasticitiesPeter Comba, Norbert Okon, Rainer RemenyiJournal of Computational Chemistry|May 26, 2022
The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragmentsRabindranath Lo, Anna Mašínová, Maximilián Lamanec, et al.Journal of Computational Chemistry|July 19, 2021
Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN-xTB and density functional theoryJan Paul Menzel, Martijn Kloppenburg, Jelena Belić, et al.Journal of Computational Chemistry|November 22, 2022
Pressure-assisted decomposition of tricresyl phosphate on amorphous FeO using hybrid quantum-classical simulationsSota Hayashi, Naoki Uemura, Masayuki Uranagase, et al.Journal of Computational Chemistry|December 10, 2022
Benchmarking biomolecular force field-based Zn2+ for mono- and bimetallic ligand binding sitesOkke Melse, Iris Antes, Ville R I Kaila, et al.Journal of Computational Chemistry|April 30, 2008
Convergence of electric field and electric field gradient versus atomic basis sets in all-siliceous and Mg substituted phillipsitesA V Larin, I K Sakodynskaya, D N TrubnikovJournal of Computational Chemistry|May 3, 2008
Desirability-based multiobjective optimization for global QSAR studies: application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profilesMaykel Cruz-Monteagudo, Fernanda Borges, M Natália D S CordeiroJournal of Computational Chemistry|May 3, 2008
A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2Anderi L Tchougréeff, Richard DronskowskiJournal of Computational Chemistry|May 3, 2008
Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correctionGennady N Chuev, Maxim V Fedorov, Sandro Chiodo, et al.Journal of Computational Chemistry|February 23, 2008
Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methodsVladimir Hnizdo, Jun Tan, Benjamin J Killian, et al.Pageof 598