Accelerating chemical reactions: Exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics

Journal of Chemical Physics

Volumn 134, Issue 17, 2011, Pages

  Pierce, Levi C T ^a   Markwick, Phineus R L ^a,b   McCammon, J Andrew ^a,b   Doltsinis, Nikos L ^c,d  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b HOWARD HUGHES MEDICAL INSTITUTE   (United States)

^c RUHR UNIVERSITY BOCHUM   (Germany)

^d KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS; ACCELERATED MOLECULAR DYNAMICS; DOUBLE PROTON TRANSFER; FORMIC ACID DIMERS; FREE ENERGY SURFACE; META-STABLE STATE; METHYLENECYCLOPROPANES; MOLECULAR DYNAMICS SIMULATIONS; REARRANGEMENT REACTIONS; RING OPENING;

CHARGE TRANSFER; CHEMICAL REACTIONS; DIMERS; DYNAMICS; FORMIC ACID; FREE ENERGY; QUANTUM CHEMISTRY; REACTION RATES;

MOLECULAR DYNAMICS;

CYCLOPROPANE DERIVATIVE; FORMIC ACID; FORMIC ACID DERIVATIVE; METHYLENECYCLOPROPANE; PROTON;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; DIMERIZATION; MOLECULAR DYNAMICS; THERMODYNAMICS;

CYCLOPROPANES; DIMERIZATION; FORMIC ACIDS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PROTONS; THERMODYNAMICS;

EID: 79957458887     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3581093     Document Type: Article

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