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検索結果 6 件

The Chemical Society of Japan Award for Young Chemists for 2002, Ab Initio Extended Density Functional Theory for Strongly Correlated Electron Systems: Fundamental Aspects of the Broken-Symmetry Approach and Possible Applications for Molecular Material Design

The Chemical Society of Japan Award for Young Chemists for 2002, Ab Initio Extended Density Functional Theory for Strongly Correlated Electron Systems: Fundamental Aspects of the Broken-Symmetry Approach and Possible Applications for Molecular Material Design
紙記事
Shunsuke Yamanaka, Kizashi Yamaguchi<Z53-B35>Bulletin of the Chemical Society of Japan77(7) 2004p.1269～1286
国立国会図書館全国の図書館
  • 出版者（掲載誌）Tokyo : Chemical Society of Japan

Effects of Molecular Symmetry on Quantum Reaction Dynamics: Novel Aspects of Photoinduced Nonadiabatic Dynamics

Effects of Molecular Symmetry on Quantum Reaction Dynamics: Novel Aspects of Photoinduced Nonadiabatic Dynamics
デジタル記事
2014-12-29The Journal of Physical Chemistry A119 2p.271-280
全国の図書館
  • 参照Attosecond Control of Restoration of Electronic Structure Symmetry

Ab initio density functional theory for strongly correlated electron systems : fundamental aspects of broken-symmetry approach and its possibility for molecular material design

Ab initio density functional theory for strongly correlated electron systems : fundamental aspects of broken-symmetry approach and its possibility for molecular material design
記事
2004Bull.Chem.Soc.Jpn. 77p.1269-1286
全国の図書館

Ab Initio Extended Density Functional Theory for Strongly Correlated Electron Systems: Fundamental Aspects of the Broken-Symmetry Approach and Possible Applications for Molecular Material Design

Ab Initio Extended Density Functional Theory for Strongly Correlated Electron Systems: Fundamental Aspects of the Broken-Symmetry Approach and Possible Applications for Molecular Material Design
デジタル記事
2004-07-01Bulletin of the Chemical Society of Japan77 7p.1269-1286
全国の図書館
  • 要約等... make full use of the broken-symmetry feature of the Kohn–Sham ......classification of broken-symmetry solutions of the Hartree–Fo...... field “broken-symmetry quantum chemis......haracteristics of the DFT based ...... the extension of the constraine...... search region of DFT. In additi......near magnetism of multicenter ra......led by the use of the GSO-DFT, a......des, ab initio molecular dynamics, and ...... the viewpoint of search regions of the extended DFT.</jats:p>
  • 参照Structure and reactivity of the mixed‐vale......lution complex of photosystem II......undary problem of QM/MM methods Theory of chemical bonds......enzymes. XVII. Symmetry breaking in ma......bond formation of water splittin......onating broken symmetry configuration ......investigations of triplet–triplet fluorescence ...
  • 参照Fragment molecular orbital method......2 calculations of hole-doped ami...... Possibilities of high-Tc organi......ntum chemistry Symmetry in density-fun......ral atomic and molecular electronic str......r noncollinear molecular magnetism II—Influence of gradient corre......he combination of density functi...... III. The role of exact exchange Development of the Colle-Salv......o a functional of the electron d......-phase crystal of the p-nitrophe......density theory of multiplet stru......implementation of the QM/MM appr......ity conditions of the restricted......l Escaping the symmetry dilemma throug......interpretation of spin-density functional theor...

Molecular aspects of symmetry [by] Robin M. Hochstrasser.

Molecular aspects of symmetry [by] Robin M. Hochstrasser.
紙図書
W. A. Benjamin1966.<541.2-H685m>
国立国会図書館
  • 件名Molecular theory. Symmetry (Physics) Group theory.

Molecular aspects of symmetry

Molecular aspects of symmetry
紙図書
[by] Robin M. HochstrasserW. A. Benjamin1966
全国の図書館
  • 件名Molecular theory Symmetry (Physics) Group theory
  • 件名（識別子）Molecular theory Symmetry (Physics) Group theory

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