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Volumn 2, Issue 4, 1996, Pages 452-457

Solvent effect on the NMR chemical shieldings in water calculated by a combination of molecular dynamics and density functional theory

Author keywords

Density functional theory; Liquid water; Molecular dynamics simulations; NMR chemical shifts; Solvent effects

Indexed keywords

DENSITY FUNCTIONAL PERTURBATION THEORY; GAUGE-INCLUDING ATOMIC ORBITALS; LIQUID WATER; MOLECULAR DYNAMICS SIMULATIONS; NMR CHEMICAL SHIFTS; QUANTUM CHEMICAL CALCULATIONS; QUANTUM-CHEMICAL METHODS; SOLVENT EFFECTS;

EID: 84891310599     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.19960020415     Document Type: Article
Times cited : (96)

References (46)
  • 32
    • 0003754095 scopus 로고
    • (Eds.: P. Ziesche, H. Eischrig), Akademie Verlag, Berlin
    • J. P. Perdew in Electronic Structure of Solids (Eds.: P. Ziesche, H. Eischrig), Akademie Verlag, Berlin, 1991.
    • (1991) Electronic Structure of Solids
    • Perdew, J.P.1
  • 46
    • 84891286525 scopus 로고    scopus 로고
    • private communication
    • D. Case, private communication.
    • Case, D.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.