rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Concepts of mathematical physics in chemistry
    sub title: a tribute to Frank E. Harris
    part number: Part B
  name:
    name part: Sabin, John R.
    role:
      role term: editor.
  name:
    name part: Cabrera-Trujillo, Remigio
    role:
      role term: editor.
  name:
    name part: ScienceDirect (Online service)
  type of resource: text
  genre: bibliography
  genre: festschrift
  genre: Electronic books.
  genre: Festschriften
  genre: Festschriften.
  origin info:
    place:
      place term: enk
    date issued: 2016
    edition: First edition.
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (xii, 235 pages).
  abstract: This volume presents a series of articles concerning current important topics in quantum chemistry.
  table of contents: Front Cover; Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris -- Part B; Copyright; Contents; Preface; Contributors; Chapter One: Finite Temperature Quantum Effects in Many-Body Systems by Classical Methods; 1. Introduction and Motivation; 2. Definition of the Effective Classical System; 3. Pair Correlations in the Uniform Electron Gas; 4. Charges in a Harmonic Trap; 5. Discussion; Acknowledgments; References; Chapter Two: Response of a DNA Hydrogen Bond to a Force in Liquid; 1. Introduction; 2. Theoretical Model; 3. Results and Discussion; 4. Conclusions.
  table of contents: AcknowledgmentReferences; Chapter Three: Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III: First Application ...; 1. Introduction; 2. Theory; 3. Computational Details, Results, and Discussion; 4. Conclusions; Acknowledgments; References; Chapter Four: Absorption and Emission Spectra of Anthracene-9-Carboxylic Acid in Solution Within the Polarizable Continuu ...; 1. Introduction; 2. Experimental and Computational Details; 2.1. Chemicals; 2.2. Steady-State Spectroscopy; 2.3. Methodology and Computational Details; 3. Results and Discussion.
  table of contents: 3.1. Steady-State Spectroscopy3.2. Geometry Optimization and Properties of the Ground State of 9-ACA in Solution; 3.3. Absorption Spectra: A Comparison with Experiments; 3.4. Geometry and Electron Distribution of the S1 Optimized State; 3.5. Fluorescence Spectra: Comparison with the Experimental Data; 3.6. Comparison of the State Specific Versus Linear Response Models; 4. Conclusions; Acknowledgments; References; Chapter Five: Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Elem...; 1. Foreword; 2. Introduction; 3. Methodology.
  table of contents: 3.1. Précis3.2. Time Propagation Using the SIL; 3.3. Finite Elements; 3.4. The Essential DVR and Its Finite-Element Generalization; 3.5. FE-DVR Matrix Elements; 3.5.1. An FE-DVR in Spherical Coordinates; 3.5.2. Two-Electron Integrals; 4. Application of the FE-DVR/SIL Approach: Two-Photon DI of the Helium Atom; 5. Performance and Scaling of the Helium FE-DVR Code; 6. Summary, Conclusions, and Future Directions; Acknowledgments; References; Chapter Six: Recent Progress in the Variational Orbital Approach to Atomic and Molecular Electronic Structure; 1. Introduction.
  table of contents: 1.1. Configuration Interaction1.2. SCI-TEE and the Full Configuration List; 1.3. Approximate Prediction of CI Coefficients; 1.4. Pruning of the Full Configuration List; 1.5. Inquiring the TEE of SCI on the Pruned List; 1.6. Steps of a SCI-TEE Calculation; 1.7. Outline; 2. Molecular CI; 2.1. Preselection of Configurations; 2.2. Highlights of SCI-TEE Applied to H2O Ground State; 2.3. Symmetric Dissociation of H2O Ground State; 3. Atomic CI; 3.1. Optimized Atomic Orbital Bases with Prescribed Completness Error; 3.2. Ne Ground State with Large Orbital Bases; 3.3. Overview of New Applications.
  note: edited by John R. Sabin, Remigio Cabrera-Trujillo.
  note: Includes bibliographical references and index.
  subject:
    topic: Mathematical physics
  subject:
    topic: Chemistry
    topic: Mathematics
  subject:
    topic: Physique mathématique
  subject:
    topic: SCIENCE / Energy
  subject:
    topic: SCIENCE / Mechanics / General
  subject:
    topic: SCIENCE / Physics / General
  subject:
    topic: Chemistry
    topic: Mathematics
  subject:
    topic: Mathematical physics
  classification: QC19.2
  classification: 530.15
  related item:
    title info:
      title: Concepts of mathematical physics in chemistry : Part A
    origin info:
      edition: First edition
  related item:
    title info:
      title: Advances in quantum chemistry ; 72
  identifier: 9780128039847
  identifier: 9780128039854
  identifier: 012803985X
  identifier: 0128039841
  identifier: 9780128039854 Ingram Content Group
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: N$T
    record creation date: 160118
    record change date: 20260327150026.1
    record identifier: in00005759997
    language of cataloging:
      language term: eng