Alchemical derivatives of reaction energetics

Journal of Chemical Physics

Volumn 133, Issue 8, 2010, Pages

  Sheppard, Daniel ^a   Henkelman, Graeme ^a   Von Lilienfeld, O Anatole ^b  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC NUMBERS; ELECTROSTATIC POTENTIALS; FINITE DIFFERENCE; GRADIENT-BASED OPTIMIZATION; GRAND CANONICAL ENSEMBLE; HYDROGEN FLUORIDE; NEON ATOMS; NUMERICAL DERIVATIVES; OXYGEN BINDING; PALLADIUM NANOPARTICLES; PSEUDOPOTENTIALS; RATIONAL DESIGN; REACTION BARRIERS; REACTION ENERGETICS; UNPERTURBED SYSTEMS;

AMMONIA; DENSITY FUNCTIONAL THEORY; ENTHALPY; METHANE; NEON; OXYGEN; PALLADIUM;

ATOMS;

EID: 77956322444     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3474502     Document Type: Article

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