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Journal of Computational Chemistry|April 15, 2021
Stabilization of group 14 elements E = C, Si, Ge by hetero-bileptic ligands cAAC, MCOn with push-pull mechanismSai Manoj N V T Gorantla, Pattiyil Parameswaran, Kartik Chandra MondalJournal of Computational Chemistry|May 25, 2026
Predicting the Host-Guest Binding Gibbs Free Energy for Anion GuestsRauno Reitalu, Tatsiana Jarg, Riina Aav, et al.Journal of Computational Chemistry|May 22, 2026
Modifying def2-TZVPP: A Minimal Diffuse Addition for Reliable ΔE Versus ρ(BCP) Relationships in H-Bonded SystemsMurillo H Queiroz, Tiago V Alves, Diego F S Paschoal, et al.Journal of Computational Chemistry|May 19, 2026
Pair-Density Functional Theory Based on Spin-Projected Unrestricted Hartree-Fock Method: A Density-Corrected VersionShirong Wang, Xin XuJournal of Computational Chemistry|June 12, 2026
Development and Validation of CHARMM Force Field Parameters for Major Phytochemicals of Phyllanthus emblicaNeha Arya, Vaibhav Charde, Vijay Kumar, et al.Journal of Computational Chemistry|June 12, 2026
Synergistic Heavy-Atom and Vibronic-Coupling Effects for High-Performance Ionic TADF Emitters: A Theoretical StudyYizi Meng, Ziye Ning, Bowen Tang, et al.Journal of Computational Chemistry|June 11, 2026
Structure-Based Design of Isoxazolidine RIPK1 Inhibitors for NeuroinflammationShamima Rahman Shila, Mansour H Almatarneh, Humaera Noor Suha, et al.Journal of Computational Chemistry|January 8, 2015
Theoretical investigation of enantioselectivity of cage-like supramolecular assembly: the insights into the shape complementarity and host-guest interactionYusuke Ootani, Yoshinobu Akinaga, Takahito NakajimaJournal of Computational Chemistry|September 30, 2016
Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax ···Yax contacts: A combined computational analysis in monosubstituted cyclohexanesCarlos Silva Lopez, Olalla Nieto Faza, Frank De Proft, et al.Journal of Computational Chemistry|February 7, 2017
Theoretical simulation of CO2 capture in organic cage impregnated with polyoxometalatesJingyuan Gao, Wenliang Li, Jingping ZhangPageof 593