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Journal of Computational Chemistry|November 16, 2018
High performance thermoelectric materials based on metal organic coordination polymers through first-principles band engineeringJahanzeb Khan, Yunpeng Liu, Tianqi Zhao, et al.Journal of Computational Chemistry|February 21, 2019
mHDFS-HoF: A generalized multilevel homodesmotic fragment-separation reaction based program for heat-of-formation calculation for acyclic hydrocarbonsHieu Thanh Nguyen, Tam Van-Thanh Mai, Lam Kim HuynhJournal of Computational Chemistry|February 26, 2019
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave functionChristian Kollmar, Kantharuban Sivalingam, Benjamin Helmich-Paris, et al.Journal of Computational Chemistry|February 26, 2019
Excited state tracking during the relaxation of coordination compoundsJuan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, et al.Journal of Computational Chemistry|November 20, 2018
Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalystsYoshinori Ato, Akihide Hayashi, Hiroaki Koga, et al.Journal of Computational Chemistry|February 17, 2019
Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactionsOscar A Douglas-Gallardo, David Adrian Saez, Stefan Vogt-Geisse, et al.Journal of Computational Chemistry|February 22, 2021
Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limitTom Speelman, Ana V Cunha, R K Kathir, et al.Journal of Computational Chemistry|February 18, 2017
A new extension of classical molecular dynamics: An electron transfer algorithmAnton RaskovalovJournal of Computational Chemistry|February 26, 2017
Stabilization of activated fragments by shell-wise construction of an embedding environmentFlorian Krausbeck, Jan-Grimo Sobez, Markus ReiherJournal of Computational Chemistry|February 7, 2017
Van Der Waals heterogeneous layer-layer carbon nanostructures involving π···H-C-C-H···π···H-C-C-H stacking based on graphene and graphane sheetsKun Yuan, Rui-Sheng Zhao, Jia-Jia Zheng, et al.Pageof 593