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Journal of Computational Chemistry|October 31, 2019
Mono-silicon isoelectronic replacement in CAl4 : van't hoff/le bel carbon or not?Hai-Feng Zheng, Jing Xu, Yi-Hong DingJournal of Computational Chemistry|November 28, 2017
Can MM/GBSA calculations be sped up by system truncation?Majda Misini Ignjatović, Paulius Mikulskis, Pär Söderhjelm, et al.Journal of Computational Chemistry|December 22, 2017
Is there computational support for an unprotonated carbon in the E4 state of nitrogenase?Per E M SiegbahnJournal of Computational Chemistry|December 28, 2017
Performance of range-separated hybrid exchange-correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicalsSuranjan Shil, Carmen HerrmannJournal of Computational Chemistry|December 12, 2017
Single-pass incremental force updates for adaptively restrained molecular dynamicsKrishna Kant Singh, Stephane RedonJournal of Computational Chemistry|January 25, 2019
Predicting the halogen-n (n = 3-6) synthons to form the "windmill" pattern bonding based on the halogen-bonded interactionsMengyu Liu, Yanli Zeng, Zheng Sun, et al.Journal of Computational Chemistry|January 25, 2019
Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinatesSean R McConnell, Johannes KästnerJournal of Computational Chemistry|January 18, 2019
Revitalizing Spin Natural Orbital Analysis: Electronic Structures of Mixed-Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled SystemsFuKit Sheong, Jing-Xuan Zhang, Zhenyang LinJournal of Computational Chemistry|January 31, 2019
Reduction potential calculations of the Fe-S clusters in Thermus thermophilus respiratory complex IKelly N Tran, Shuqiang Niu, Toshiko IchiyeJournal of Computational Chemistry|January 31, 2019
Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF3 (M = Ti-Ni) in the Solid StateStefan Mattsson, Beate PaulusPageof 593