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Volumn 115, Issue 23, 2011, Pages 6112-6124

Proton transport in triflic acid pentahydrate studied via Ab initio path integral molecular dynamics

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS SIMULATION; CRYSTAL SYSTEM; ENERGY PROFILE; HYDROGEN BOND NETWORKS; IR SPECTRUM; PATH-INTEGRAL MOLECULAR DYNAMICS; PERFLUOROSULFONIC ACID MEMBRANES; POTENTIAL OF MEAN FORCE; PROTON DISSOCIATION; PROTON TRANSPORT; PROTONIC DEFECTS; QUANTUM EFFECTS; RADIAL DISTRIBUTION FUNCTIONS; RING SIZES; ROOT MEAN SQUARES; SOLVATION SHELL; STRUCTURAL DEFECT; SULFONATE GROUPS; TRIFLIC ACIDS; TRIFLUOROMETHANE SULFONIC ACID; WATER MOLECULE; WATER NETWORKS;

EID: 79959992264     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp110953a     Document Type: Article
Times cited : (40)

References (83)
  • 60
    • 79960029473 scopus 로고    scopus 로고
    • CPMD, Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001
    • CPMD, Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.