qm/mm calculations

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1
QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH.
Šebesta, Filip;Šebera, Jakub;Sychrovský, Vladimír;Tanaka, Yoshiyuki;Burda, Jaroslav V;
2020 journal of computational chemistry DOI: 10.1002/jcc.26194 292 views
2
Gas-Phase Complexes of Americium and Lanthanides with a Bis-Triazinyl Pyridine: Reactivity and Bonding of Archetypes for F-Element Separations.
Jian, Tian;Yu, Xiaojuan;Dan, David;Albrecht-Schmitt, Thomas E;Autschbach, Jochen;Gibson, John K;
2020 the journal of physical chemistry a DOI: 10.1021/acs.jpca.0c0... 244 views

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journal of computational chemistry
ISSN: 1096-987X 790 views
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ISSN: 1520-5215 806 views

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thermodynamics ab initio molecular dynamics (md) simulations metal-na base interactions