메뉴 건너뛰기




Volumn 2, Issue C, 1995, Pages 273-347

The Calculation of NMR and ESR Spectroscopy Parameters Using Density Functional Theory

Author keywords

[No Author keywords available]

Indexed keywords


EID: 77954214663     PISSN: 13807323     EISSN: 22121617     Source Type: Book Series    
DOI: 10.1016/S1380-7323(05)80039-1     Document Type: Article
Times cited : (231)

References (227)
  • 73
    • 85023432936 scopus 로고
    • 15N Chemical Shift Tensor of the Gramicidin Channel: A Molecular Dynamics and Density Functional Study
    • submitted for publication
    • T.B., Woolf, V.G., Malkin, O.L., Malkina, D.R., Salahub, B., Roux, The Backbone, 15, N Chemical Shift Tensor of the Gramicidin Channel: A Molecular Dynamics and Density Functional Study, Chem. Phys. Lett., submitted for publication, (1994)
    • (1994) Chem. Phys. Lett.
    • Woolf, T.B.1    Malkin, V.G.2    Malkina, O.L.3    Salahub, D.R.4    Roux, B.5
  • 84
  • 95
    • 0003754095 scopus 로고
    • P. Ziesche H. Eischrig Akademie Verlag Berlin
    • Perdew, J.P., Ziesche, P., Eischrig, H., (eds.) Electronic Structure of Solids, 1991, Akademie Verlag, Berlin.
    • (1991) Electronic Structure of Solids
    • Perdew, J.P.1
  • 107
    • 77956783423 scopus 로고
    • Université de Montréal
    • St-Amant, A., Ph.D. Thesis, 1992, Université de Montréal.
    • (1992) Ph.D. Thesis
    • St-Amant, A.1
  • 146
    • 85023322744 scopus 로고    scopus 로고
    • Analysis of Spin-Spin Coupling Constant Calculations Using Density Functional Theory: Problems and Results
    • to be submitted
    • V.G. Malkin, O.L. Malkina, and D.R. Salahub, “Analysis of Spin-Spin Coupling Constant Calculations Using Density Functional Theory: Problems and Results”, to be submitted.
    • Malkin, V.G.1    Malkina, O.L.2    Salahub, D.R.3
  • 157
    • 85023300757 scopus 로고    scopus 로고
    • Influence of Hydrogen Bonding on the Structure of NMR shielding tensor in the solid Amino Acid α-Glycine
    • to be submitted
    • V.G. Malkin, O.L. Malkina, and D.R. Salahub, “Influence of Hydrogen Bonding on the Structure of NMR shielding tensor in the solid Amino Acid α-Glycine”, to be submitted.
    • Malkin, V.G.1    Malkina, O.L.2    Salahub, D.R.3
  • 158
    • 85023290834 scopus 로고    scopus 로고
    • Density Functional Theory Calculations of H-H, C-H, and C-C Spin-Spin Coupling Constants and Chemical Shifts as Functions of Torsion angles Φ and Ψ for a Model Dipeptide
    • to be submitted
    • V.G. Malkin, O.L. Malkina, and D.R. Salahub, “Density Functional Theory Calculations of H-H, C-H, and C-C Spin-Spin Coupling Constants and Chemical Shifts as Functions of Torsion angles Φ and Ψ for a Model Dipeptide.”, to be submitted.
    • Malkin, V.G.1    Malkina, O.L.2    Salahub, D.R.3
  • 187
    • 0003916780 scopus 로고
    • and references therein van Nostrand New York
    • W., Weltner, Jr, Magnetic Atoms and Molecules, and references therein van Nostrand New York, (1983)
    • (1983) Magnetic Atoms and Molecules
    • Weltner, W.1
  • 208
    • 85023330197 scopus 로고    scopus 로고
    • unpublished data
    • L.A. Eriksson, unpublished data.
    • Eriksson, L.A.1
  • 226
    • 0000732350 scopus 로고
    • The MELDF suite of programs was originally written by L. McMurchie, S. Elbert, S. Langhoff and E.R. Davidson. It has since been modified substantially by D. Feller, R. Cave, D. Rawlings and E.R. Davidson. For tee evaluation of the integrals used for calculating the anisotropic hf parameters, see
    • L.E., McMurchie, E.R., Davidson, J. Comp. Phys., The MELDF suite of programs was originally written by L. McMurchie, S. Elbert, S. Langhoff and E.R. Davidson. It has since been modified substantially by D. Feller, R. Cave, D. Rawlings and E.R. Davidson. For tee evaluation of the integrals used for calculating the anisotropic hf parameters, see, (1978), 26, 218
    • (1978) J. Comp. Phys. , vol.26 , pp. 218
    • McMurchie, L.E.1    Davidson, E.R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.