QM/MM description of periodic systems
Erstveröffentlichung
2015
Wissenschaftlicher Artikel
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/S0219633615500546Faculties
Fakultät für NaturwissenschaftenInstitutions
Institut für ElektrochemieHelmholtz-Institut Ulm
EU Project uulm
THEOFUN / Theoretical studies on the functionalisation of metal surfaces with organic and biological complexes under electrochemical conditions / EC / FP7 / 259608
Subject headings
[Free subject headings]: 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[DDC subject group]: DDC 540 / Chemistry & allied sciences