Reaction and molecular dynamics : proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999)
著者
書誌事項
Reaction and molecular dynamics : proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999)
(Lecture notes in chemistry, 75)
Springer, c2000
大学図書館所蔵 全10件
  青森
  岩手
  宮城
  秋田
  山形
  福島
  茨城
  栃木
  群馬
  埼玉
  千葉
  東京
  神奈川
  新潟
  富山
  石川
  福井
  山梨
  長野
  岐阜
  静岡
  愛知
  三重
  滋賀
  京都
  大阪
  兵庫
  奈良
  和歌山
  鳥取
  島根
  岡山
  広島
  山口
  徳島
  香川
  愛媛
  高知
  福岡
  佐賀
  長崎
  熊本
  大分
  宮崎
  鹿児島
  沖縄
  韓国
  中国
  タイ
  イギリス
  ドイツ
  スイス
  フランス
  ベルギー
  オランダ
  スウェーデン
  ノルウェー
  アメリカ
注記
Includes bibliographical references and index
内容説明・目次
内容説明
The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope as rigorously as possible with the complexity of real systems.
目次
Computational Reaction and Molecular Dynamics: from Simple Systems and Rigorous Methods to Large Systems and Approximate Methods.- LECTURES.- Fitting Potential Energy Surfaces.- Multivalued Potential Energy Surfaces for Dynamics Studies.- Distributed Approximating Functionals: a Robust, New Approach to Computational Chemistry and Physics.- Time Dependent Quantum Approaches to Chemical Reactivity.- Quantum Reactive Scattering for Three Particle Systems Using Hyperspherical Coordinates.- Approximate Time Independent Methods for Polyatomic Reactions.- Quantum-Classical Methods.- Direct Calculation of Reaction rates.- CAS-SCF and MM-VB Dynamics: Applications to Organic Photochemistry.- Ab-Initio MD Calculations on Dynamics and Reactivity in Confined and Disordered Systems.- Parallel Paradigms for Scientific Computing.- Networking and Hypermedia in Chemistry.-TUTORIALS.- Tutorial on Fitting of Potential Energy Surfaces.- Time-Dependent Techniques.- The Exact Computation of Reactive Cross Sections for Atom-Diatom Systems. The Hyperspherical Propagative Approach.- A Quasiclassical Trajectory Study of Atom Diatom Reactions.- Quantum-Classical Methods: A Quantum-Classical Approach to Diatom-Diatom Reactive Scattering and VV Energy Transfer.- CONTRIBUTED PAPERS.- Resonance Characterization for the Ne + H+2 vs. NeH+ + H System: Time Delays and Argand Diagrams.- Quasiclassical Trajectory Study of the O(1D) + H2= vs. 2OH,H + H2O Reactions.- A Quantum Model Hamiltonian to Study X + YCZ3 XY + CZ3 Reactions.- Temtodynamics of Double Proton Transfer in 7-azaindole Dimer.- Ab Initio Calculations on the Harpooning Reaction in BA...FCH3.- Quantum Dynamics of Gas-Phase SN2 Reactions.- A QCT Study of the F + CH4 vs HF + CH3 Reaction Dynamics under Thermal Conditions.-
「Nielsen BookData」 より