Efficient exploration of reactive potential energy surfaces using car-parrinello molecular dynamics

Physical Review Letters

Volumn 90, Issue 23, 2003, Pages

  Iannuzzi, Marcella ^a   Laio, Alessandro ^a   Parrinello, Michele ^b  

^a Centro Svizzero Di Calcolo Scientifico   (Switzerland)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BUTENES; CHEMICAL BONDS; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); EIGENVALUES AND EIGENFUNCTIONS; FREE ENERGY; GROUND STATE; MOLECULAR DYNAMICS; TEMPERATURE; VECTORS;

CAR-PARRINELLO MOLECULAR DYNAMICS; ELECTROCYCLIC REACTIONS; ENDOTHERMIC REACTION; FREE ENERGY SURFACE; REACTIVE POTENTIAL ENERGY SURFACES; TAUTOMERIC TRANSFORMATION;

CHEMICAL REACTIONS;

EID: 0041810451     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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