Introducing “UCA-FUKUI” software: reactivity-index calculations

Journal of Molecular Modeling

Volumn 20, Issue 11, 2014, Pages 1-13

  Sánchez Márquez, Jesús ^a   Zorrilla, David ^a   Sánchez Coronilla, Antonio ^a   de los Santos, Desireé M ^a   Navas, Javier ^a   Fernández Lorenzo, Concha ^a   Alcántara, Rodrigo ^a   Martín Calleja, Joaquín ^a  

^a UNIVERSITY OF CÁDIZ   (Spain)

Author keywords

Electronic chemical potential; Fukui function; Hardness; Philicity; Softness

Indexed keywords

LIGAND;

ARTICLE; CALCULATION; COMPUTER PROGRAM; DENSITY FUNCTIONAL THEORY; ELECTRON; ELECTRON TRANSPORT; ELECTROPHILICITY; HARDNESS; NUCLEOPHILICITY; PHYSICAL PARAMETERS; REACTION ANALYSIS; THEORETICAL STUDY;

EID: 84912085631     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2492-1     Document Type: Article

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