QM/MM description of periodic systems

Doll, K.; Jacob, T.

Erstveröffentlichung

2015

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Wissenschaftlicher Artikel

Authors

Doll, K.

Jacob, T.

Faculties

Fakultät für Naturwissenschaften

Institutions

Institut für Elektrochemie
Helmholtz-Institut Ulm

Published in

Journal of Theoretical & Computational Chemistry ; 14 (2015), 7. - Art.-Nr. 1550054. - ISSN 0219-6336. - eISSN 1793-6888

Link to publication

https://dx.doi.org/10.1142/S0219633615500546

EU Project

THEOFUN / Theoretical studies on the functionalisation of metal surfaces with organic and biological complexes under electrochemical conditions / EC / FP7 / 259608

Keywords

QM/MM implementation; water; Gaussian basis set; MOLECULAR-DYNAMICS SIMULATION; POTENTIAL-ENERGY SURFACE; HARTREE-FOCK GRADIENTS; AB-INITIO; WATER DIMER; LIQUID WATER; GEOMETRY OPTIMIZATION; IMPLEMENTATION; QUANTUM; MODELS

Dewey Decimal Group

DDC 540 / Chemistry & allied sciences

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