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Journal of Computational Chemistry|May 1, 2018
An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentialsWenli Zou, Ziyu Cai, Jiankang Wang, et al.Journal of Computational Chemistry|July 5, 2017
Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces"Stephan N Steinmann, Paul Fleurat-Lessard, Andreas W Götz, et al.Journal of Computational Chemistry|November 9, 2017
Nuclear quantum effects induce metallization of dense solid molecular hydrogenSam Azadi, Ranber Singh, Thomas D KühneJournal of Computational Chemistry|October 12, 2018
Quantum dynamics of vibration-vibration energy transfer for vibrationally excited HF colliding with H2Dongzheng Yang, Xixi Hu, Daiqian XieJournal of Computational Chemistry|June 6, 2019
Improving efficiency of semi-direct møller-plesset second-order perturbation methods through oversubscription on multiple nodesEllie L Fought, Vaibhav Sundriyal, Masha Sosonkina, et al.Journal of Computational Chemistry|March 15, 2012
Monomeric adenine decay dynamics influenced by the DNA environmentYou Lu, Zhenggang Lan, Walter ThielJournal of Computational Chemistry|October 10, 2018
Computational insight into excited states of the ring-opening radicals from the pyrolysis of furan biofuelsYuanyuan Li, Yanzhen Gan, Zexing CaoJournal of Computational Chemistry|November 1, 2018
Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionalsIgor Ying Zhang, Jianming Wu, Xin XuJournal of Computational Chemistry|January 23, 2020
Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic moleculesAdam A E Fouda, Nicholas A BesleyJournal of Computational Chemistry|November 22, 2019
Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS DataCameron D Smith, Amir KartonPageof 595