Theoretical Chemistry in Belgium, 1st Edition

  • Published By:
  • ISBN-10: 3642413153
  • ISBN-13: 9783642413155
  • DDC: 541.2
  • Grade Level Range: College Freshman - College Senior
  • 288 Pages | eBook
  • Original Copyright 2014 | Published/Released June 2014
  • This publication's content originally published in print form: 2014

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Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

Table of Contents

Front Cover.
Halftitle Page.
Title Page.
Copyright Page.
1: Is there an Exact Potential Energy Surface?.
2: Self-Consistent Methods Constrained to a Fixed Number of Particles in a Given Fragment and Its Relation to the Electronegativity Equalization Method.
3: Host–Guest and Guest–Guest Interactions between Xylene Isomers Confined in the MIL-47(V) Pore System.
4: Laser Control in Open Quantum Systems: Preliminary Analysis Toward the Cope Rearrangement Control in Methyl-Cyclopentadienylcarboxylate Dimer.
5: Ruthenocene and Cyclopentadienyl Pyrrolyl Ruthenium as Precursors for Ruthenium Atomic Layer Deposition: a Comparative Study of Dissociation Enthalpies.
6: The Boron Conundrum: The Case of Cationic Clusters Bn+ with n = 2-20.
7: Quantum Chemical Study of Self-Doping PPV Oligomers: Spin Distribution of the Radical Forms.
8: Electron Momentum Spectroscopy of Metal Carbonyls: A Reinvestigation of the Role of Nuclear Dynamics.
9: Radical Electrophilicities in Solvent.
10: S5 Graphs as Model Systems for Icosahedral Jahn–Teller Problems.
11: Mechanism of Ketone Hydrosilylation Using NHC–Cu(I) Catalysts: a Computational Study.
12: From Atoms to Biomolecules: a Fruitful Perspective.
13: Stabilization of Merocyanine by Protonation, Charge, and External Electric Fields and Effects on the Isomerization of Spiropyran: a Computational Study.
14: Ewald-Type Formulas for Gaussian-Basis Studies of One-Dimensionally Periodic Systems.
15: Smoothed Gaussian Molecular Fields: an Evaluation of Molecular Alignment Problems.
16: Ab Initio Quantum Chemical and ReaxFF-Based Study of xthe Intramolecular Iminium-Enamine Conversion in a Proline-Catalyzed Reaction.
17: Density Functional Theory for the Description of Charge-Transfer Processes at TTF/TCNQ Interfaces.
18: Implementation in the Pyvib2 Program of the Localized Mode Method and Application to a Helicene.
19: Time-Dependent Density Functional Theory Study of Charge Transfer in Collisions.
20: A Simple DFT-Based Diagnostic for Nondynamical Correlation.
21: Electronic Structure Analysis of Small Gold Clusters Aum (m ̱ 16) by Density Functional Theory.
22: Combining Molecular Dynamics with Monte Carlo Simulations: Implementations and Applications.