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Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics

Selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016)

  • Yan A. Wang
  • Mark Thachuk
  • Roman Krems
  • Jean Maruani
Conference proceedings

Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 31)

Table of contents

  1. Front Matter
    Pages i-xiii
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  2. Quantum Chemistry Methodology

    1. Front Matter
      Pages 1-1
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    2. A Portal for Quantum Chemistry Data Based on the Semantic Web
      Bing Wang, Paul A. Dobosh, Stuart Chalk, Keigo Ito, Mirek Sopek, Neil S. Ostlund
      Pages 3-27
    3. Matrix Elements for Explicitly-Correlated Atomic Wave Functions
      Frank E. Harris
      Pages 29-41
    4. Effective Bond-Strength Indicators
      Gui-Xiang Wang, Yuzhe Stan Chen, Ya-Kun Chen, Yan Alexander Wang
      Pages 43-54
    5. Advanced Relativistic Energy Approach in Electron-Collisional Spectroscopy of Multicharged Ions in Plasmas
      Alexander V. Glushkov, Vasily V. Buyadzhi, Andrey A. Svinarenko, Eugeny V. Ternovsky
      Pages 55-69
    6. Relativistic Quantum Chemistry and Spectroscopy of Exotic Atomic Systems with Accounting for Strong Interaction Effects
      O. Yu. Khetselius, A. V. Glushkov, Yu. V. Dubrovskaya, Yu. G. Chernyakova, A. V. Ignatenko, I. N. Serga et al.
      Pages 71-91

  3. Molecular Structure and Dynamics

    1. Front Matter
      Pages 93-93
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    2. Difference of Chirality of the Electron Between Enantiomers of H\(_2\)X\(_2\)
      Masato Senami, Ken Inada, Kota Soga, Masahiro Fukuda, Akitomo Tachibana
      Pages 95-106
    3. A Crystallographic Review of Alkali Borate Salts and Ab Initio Study of Borate Ions/Molecules
      Cory C. Pye
      Pages 107-142
    4. An Ab Initio Study of Boric Acid, Borate, and their Interconversion
      Cory C. Pye
      Pages 143-177
    5. Construction of a Potential Energy Surface Based on a Diabatic Model for Proton Transfer in Molecular Pairs
      Yuta Hori, Tomonori Ida, Motohiro Mizuno
      Pages 179-192
    6. Ab Initio Investigations of Stable Geometries of the Atmospheric Negative Ion NO3−(HNO3)2 and Its Monohydrate
      Atsuko Ueda, Yukiumi Kita, Kanako Sekimoto, Masanori Tachikawa
      Pages 193-202
    7. A Theoretical Study of Covalent Bonding Formation Between Helium and Hydrogen
      Taku Onishi
      Pages 203-211
    8. Small Rhodium Clusters: A HF and DFT Study–III
      M. A. Mora, M. A. Mora-Ramírez
      Pages 213-227
    9. Spectroscopy of Radiative Decay Processes in Heavy Rydberg Alkali Atomic Systems
      Valentin B. Ternovsky, Alexander V. Glushkov, Olga Yu. Khetselius, Marina Yu. Gurskaya, Anna A. Kuznetsova
      Pages 229-241
    10. Enhancement Factors for Positron Annihilation on Valence and Core Orbitals of Noble-Gas Atoms
      D. G. Green, G. F. Gribakin
      Pages 243-263
    11. Geometric Phase and Interference Effects in Ultracold Chemical Reactions
      N. Balakrishnan, B. K. Kendrick
      Pages 265-277

  4. Biochemistry and Biophysics

    1. Front Matter
      Pages 279-279
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    2. Adducts of Arzanol with Explicit Water Molecules: An Ab Initio and DFT Study
      Liliana Mammino
      Pages 281-304
    3. Computational Study of Jozimine A2, a Naphthylisoquinoline Alkaloid with Antimalarial Activity
      Mireille K. Bilonda, Liliana Mammino
      Pages 305-328

  5. Fundamental Theory

    1. Front Matter
      Pages 329-329
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    2. Functional Derivatives and Differentiability in Density-Functional Theory
      Ping Xiang, Yan Alexander Wang
      Pages 331-360
    3. The Dirac Electron and Elementary Interactions: The Gyromagnetic Factor, Fine-Structure Constant, and Gravitational Invariant: Deviations from Whole Numbers
      Jean Maruani
      Pages 361-380
    4. A Simple Communication Hypothesis: The Process of Evolution Reconsidered
      Erkki J. Brändas
      Pages 381-404
  6. Back Matter
    Pages 405-407
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About these proceedings

Introduction

This edited, multi-author volume contains selected, peer–reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in Vancouver, Canada, in July 2016. 
This book is primarily aimed at scholars, researchers and graduate students working at universities and scientific laboratories and interested in the structure, properties, dynamics and spectroscopy of atoms, molecules, biological systems and condensed matter.

Keywords

Molecular structure Molecular dynamics Condensed matter systems Molecular spectroscopy Quantum chemistry Molecular structure and dynamics Atoms and molecules in strong fields QSCP-XXI Quantum calculations biology Computational chemistry relativistic quantum chemistry quantum chemistry methodology Ab initio investigations DFT study Density functional theory ab initio study

Editors and affiliations

  • Yan A. Wang
    • 1
  • Mark Thachuk
    • 2
  • Roman Krems
    • 3
  • Jean Maruani
    • 4
  1. 1.University of British ColumbiaVancouverCanada
  2. 2.University of British ColumbiaVancouverCanada
  3. 3.University of British ColumbiaVancouverCanada
  4. 4.Laboratoire de Chimie PhysiqueCNRS & UPMCParisFrance

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-319-74582-4
  • Copyright Information Springer International Publishing AG, part of Springer Nature 2018
  • Publisher Name Springer, Cham
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-3-319-74581-7
  • Online ISBN 978-3-319-74582-4
  • Series Print ISSN 1567-7354
  • Series Online ISSN 2215-0129
  • Buy this book on publisher's site
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