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Frontiers in Quantum Methods and Applications in Chemistry and Physics

Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013)

  • Conference proceedings
  • © 2015

Overview

Editors:
  1. M.A.C. Nascimento

    1. Department of Physical Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil

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  2. Jean Maruani

    1. Laboratoire de Chimie Physique, CNRS & UPMC, Paris, France

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  3. Erkki J. Brändas

    1. Department of Quantum Chemistry, Uppsala University, Uppsala, Sweden

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  4. Gerardo Delgado-Barrio

    1. Instituto de Fisica Fundamental, CSIC, Madrid, Spain

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  • Describes recent progress in important areas of the theory of atomic, molecular and condensed matter systems of interest
  • Aimed at computational chemists, biologists and materials scientists
  • Contains contributions from leaders in quantum methodology applied to atomic and molecular and condensed matter systems
  • Includes supplementary material: sn.pub/extras

Part of the book series: Progress in Theoretical Chemistry and Physics (PTCP, volume 29)

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Table of contents (14 papers)

  1. Front Matter

    Pages i-xxiii
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  2. Quantum Methodology

    1. Front Matter

      Pages 1-1
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    2. The Importance of Orbital Analysis

      • Rebecca Weber, George Schoendorff, Angela K. Wilson
      Pages 3-28

    3. A General Geometric Representation of Sphere-Sphere Interactions

      • Ho-Kei Chan, Eric B. Lindgren, Anthony J. Stace, Elena Bichoutskaia
      Pages 29-36

    4. Understanding the Electronic Structure Properties of Bare Silver Clusters as Models for Plasmonic Excitation

      • Lindsey R. Madison, Mark A. Ratner, George C. Schatz
      Pages 37-52

  3. Structure and Properties

    1. Front Matter

      Pages 53-53
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    2. Optimized Perturbation Theory for Calculating the Hyperfine Line Shift and Broadening of Heavy Atoms in a Buffer Gas

      • Olga Yu. Khetselius
      Pages 55-76

    3. Proton Quantum Confinement on Symmetric Dimers of Ammonia and Lower Amine Homologs

      • Jake A. Tan, Jheng-Wei Li, Jer-Lai Kuo
      Pages 77-89

    4. Ab-Initio and DFT Study of the Muchimangin-B Molecule

      • Liliana Mammino, Mireille K. Bilonda, Tendamudzimu Tshiwawa
      Pages 91-114

    5. Molecular Dynamics Analysis of FAAH Complexed with Anandamide

      • Sérgio F. Sousa, João T. S. Coimbra, Pedro A. Fernandes, Tiziana Marino, Maria J. Ramos, Nino Russo
      Pages 115-131

  4. Molecular Dynamics

    1. Front Matter

      Pages 133-133
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    2. Intense Field Molecular Photodissociation: The Adiabatic Views

      • R. Lefebvre
      Pages 135-146

    3. Photoionization Spectra and Ionization Potentials of Energetic Molecules

      • Itamar Borges Jr., Elmar Uhl
      Pages 147-158

    4. Theoretical Study of Coherent π-Electron Rotations in a Nonplanar Chiral Aromatic Molecule Induced by Ultrafast Linearly Polarized UV Pulses

      • H. Mineo, Y. Fujimura
      Pages 159-175

    5. Full Quantum Calculations of the Diffusion Rate of Adsorbates

      • Thiago Firmino, Roberto Marquardt, Fabien Gatti, David Zanuttini, Wei Dong
      Pages 177-193

  6. Back Matter

    Pages 285-289
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Keywords

About this book

This edited, multi-author volume contains 14 selected, peer–reviewed contributions based on the presentations given at the 18th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP XVIII), held at Casa da Cultura de Paraty, Rio de Janeiro, Brazil, in December 2013. It is divided into several sections written by leaders in the respective fields of quantum methodology applied to atomic molecular and condensed matter systems, each containing the most relevant material based on related topics. Recent advances and state-of-the-art developments in the quantum theory of atomic, molecular and condensed matter systems (including bio and nano structures) are presented.

Editors and Affiliations

  • Department of Physical Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil

    M.A.C. Nascimento

  • Laboratoire de Chimie Physique, CNRS & UPMC, Paris, France

    Jean Maruani

  • Department of Quantum Chemistry, Uppsala University, Uppsala, Sweden

    Erkki J. Brändas

  • Instituto de Fisica Fundamental, CSIC, Madrid, Spain

    Gerardo Delgado-Barrio

Bibliographic Information

  • Book Title: Frontiers in Quantum Methods and Applications in Chemistry and Physics

  • Book Subtitle: Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013)

  • Editors: M.A.C. Nascimento, Jean Maruani, Erkki J. Brändas, Gerardo Delgado-Barrio

  • Series Title: Progress in Theoretical Chemistry and Physics

  • DOI: https://doi.org/10.1007/978-3-319-14397-2

  • Publisher: Springer Cham

  • eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)

  • Copyright Information: Springer International Publishing Switzerland 2015

  • Hardcover ISBN: 978-3-319-14396-5Published: 14 April 2015

  • Softcover ISBN: 978-3-319-35647-1Published: 06 October 2016

  • eBook ISBN: 978-3-319-14397-2Published: 02 April 2015

  • Series ISSN: 1567-7354

  • Series E-ISSN: 2215-0129

  • Edition Number: 1

  • Number of Pages: XXIII, 289

  • Number of Illustrations: 53 b/w illustrations, 27 illustrations in colour

  • Topics: Theoretical and Computational Chemistry, Nanotechnology, Biochemistry, general

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