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最新バージョンダウンロードオンラインマニュアルFAQ関連教材 関連書籍ユーザーの文献
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1) Molecular Orbital Theory of the Properties of Incorganic and Organometallic Compounds 4. Extended Basis Sets for Third- and Forth-Row, Main-Group Elements
  K.D. Dobbs and W.J. Hehre
  Journal of Computational Chemistry, Vol.7, No.3, 359-378 (1986)
   
2) A Continuum Solvation Model for the AM1 Semi-Empirical Method
  Richard W. Dixon, Joseph M. Leonard, and Warren J. Hehre
  Israel Journal of Chemistry Vol.33 1993 pp.427-434
   
3) Ab Initio Molecular Orbital Theory
  W.J.Hehre, L.Radom, P.v.R.Schleyer, J.A.Pople
  John Wiley & Sons, Inc. 1986 ISBN 0-471-81241-2
   
4) Comparison of NMR shieldings calculated from Hartree-Fock and density functional wave functions using gauge-including atomic orbitals.
  Rauhut G., Puyear S., Wolinski K., Pulay P.,
  JOURNAL OF PHYSICAL CHEMISTRY, 100 : 6310-6316, 1996
   
5) Seft-consistent perturbation theory of diamagnetism. I. Gauge invarient LCAO method for NMR chemical shifts.
   
6) Advances in methods and algorithms in a modern quantum chemistry program package
  Yihan Shao,
  Physical Chemistry Chemical Physics, 8, 3172-3191 (2006)
   
7) Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges
  Aleksandr V.,
  Journal of Chemical Theory and Computation, 3, 2011-2033 (2007)
   
8) NMRに関する文献
  • K. Wolinski, J. F. Hinton, P. Pulay, J. Am. Chem. Soc., 112, 8251, (1990)
  • M. Haser, R. Ahlrichs, H. P. Baron, P. Weiss and H. Horn, Theo. Chim. Acta., 83, 455, (1992)
  • C. Ochsenfeld, Phys. Chem. Chem. Phys., 2, 2153, (2000)
  • C. Ochsenfeld, S. P. Brown, I. Schnell, J. Gauss and H. W. Spiess, J. Am. Chem. Soc., 123,2597, (2001)
9) 分子化学の理解を深める分子集合体の表面電子密度構造のコンピュータ分子モデリング
  柳田 祥三
  2018