Verification of DFT-predicted hydrogen storage capacity of VC 3H 3 complex using molecular dynamics simulations

Journal of Computational Chemistry

Volumn 33, Issue 2, 2012, Pages 170-174

  Wadnerkar, Nitin ^a   Kalamse, Vijayanand ^a   Lee, Shyi Long ^b   Chaudhari, Ajay ^a  

^a SWAMI RAMANAND TEERTH MARATHWADA UNIVERSITY   (India)

^b NATIONAL CHUNG CHENG UNIVERSITY   (Taiwan)

Author keywords

density functional theory; hydrogen storage; molecular dynamics simulations; organometallic compound

Indexed keywords

ADSORPTION ENERGIES; EXCHANGE AND CORRELATION FUNCTIONALS; FINITE TEMPERATURES; FOURTH-ORDER; HYDROGEN STORAGE CAPACITIES; MOLECULAR DYNAMIC SIMULATIONS; MOLECULAR DYNAMICS SIMULATIONS; ORGANOMETALLIC COMPOUND; PERTURBATION THEORY;

ADSORPTION; DENSITY FUNCTIONAL THEORY; DYNAMICS; HYDROGEN; MOLECULAR DYNAMICS; MOLECULES; MOLYBDENUM; ORGANOMETALLICS; PERTURBATION TECHNIQUES;

HYDROGEN STORAGE;

HYDROGEN; ORGANOMETALLIC COMPOUND; VANADIUM;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

HYDROGEN; MOLECULAR DYNAMICS SIMULATION; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; VANADIUM;

EID: 82555187886     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21955     Document Type: Article

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