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Journal of Molecular Modeling|April 5, 2017
Adsorption of dihalogen molecules on pristine graphene surface: Monte Carlo and molecular dynamics simulation studiesBerkay Sütay, Mine YurtseverJournal of Molecular Modeling|January 17, 2017
Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water moleculesRachida Fodil, Majda Sekkal-Rahal, Adlane SayedeJournal of Molecular Modeling|October 5, 2016
Improving the hydrogen storage properties of metal-organic framework by functionalizationLiangzhi Xia, Qing Liu, Fengling Wang, et al.Journal of Molecular Modeling|October 5, 2016
Synthesis, electronic, and spectral properties of novel geranylated chalcone derivatives: a theoretical and experimental studyJ C Espinoza-Hicks, J M Nápoles-Duarte, G V Nevárez-Moorillón, et al.Journal of Molecular Modeling|July 25, 2019
Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulationJingyu Zhu, Ke Ke, Lei Xu, et al.Journal of Molecular Modeling|July 25, 2019
Intramolecular hydrogen bonding, π-π stacking interactions, and substituent effects of 8-hydroxyquinoline derivative supermolecular structures: a theoretical studyJian Zhang, Xiu LiJournal of Molecular Modeling|July 21, 2019
Defective graphene domains in boron nitride sheetsRamiro Marcelo Dos Santos, Renato Batista Santos, Bernahrd Georg Enders Neto, et al.Journal of Molecular Modeling|May 5, 2022
Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approachNiko Prasetyo, Hanan Rizal WicaksonoJournal of Molecular Modeling|February 28, 2019
Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compoundsAdebayo A Adeniyi, Jeanet ConradieJournal of Molecular Modeling|February 28, 2019
Insights into DNA polymerase δ's mechanism for accurate DNA replicationM C Foley, L Couto, S Rauf, et al.Pageof 708