Adaptive nudged elastic band approach for transition state calculation

Journal of Chemical Physics

Volumn 117, Issue 10, 2002, Pages 4651-4658

  Maragakis, P ^a   Andreev, Stefan A ^b   Brumer, Yisroel ^b   Reichman, David R ^b   Kaxiras, Efthimios ^a  

^a HARVARD UNIVERSITY   (United States)

^b HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CRYSTAL LATTICES; DIFFUSION; ELECTRONIC STRUCTURE; NUCLEIC ACIDS; POTENTIAL ENERGY; PROTONS;

ACTIVATION BARRIERS;

ELECTRON ENERGY LEVELS;

EID: 0037044123     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1495401     Document Type: Article

References (22)