“Multi-Scale” QM/MM Methods with Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB)

Challenges and Advances in Computational Chemistry and Physics

Volumn 7, Issue , 2009, Pages 173-196

  Cui, Qiang ^a   Elstner, Marcus ^b  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

Author keywords

Free energy perturbation; Generalized solvent boundary potential; Long range proton transfers; Microscopic pKa calculations; Self consistent charge density functional tight binding

Indexed keywords

EID: 79958175417     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-1-4020-9956-4_7     Document Type: Chapter

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