Gregory S. Ezra

1. Front Matter

   Pages i-v

   PDF

2. Preface to the special collection in honor of Gregory S. Ezra

   • Srihari Keshavamurthy, Stephen Wiggins

   Pages 1-9

3. Roaming dynamics in ketene isomerization

   • Frédéric A. L. Mauguière, Peter Collins, Gregory S. Ezra, Stavros C. Farantos, Stephen Wiggins

   Pages 11-23

4. Revisiting roaming trajectories in ketene isomerization at higher dimensionality

   • Inga S. Ulusoy, Rigoberto Hernandez

   Pages 25-33

5. Toward a quantum trajectory-based rate theory

   • Brittany L. Hyland, Craig C. Martens

   Pages 35-43

6. Semiclassical quantization of atomic systems through their normal form: the hydrogen atom

   • Charles Jaffé, Jesús Palacián, Patricia Yanguas, T. Uzer

   Pages 45-51

7. A semiclassical adiabatic calculation of state densities for molecules exhibiting torsion: application to hydrogen peroxide and its isotopomers

   • Zeb C. Kramer, Rex T. Skodje

   Pages 53-65

8. The semiclassical propagator in fermionic Fock space

   • Thomas Engl, Peter Plößl, Juan Diego Urbina, Klaus Richter

   Pages 67-88

9. A new method to improve validity range of Lie canonical perturbation theory: with a central focus on a concept of non-blow-up region

   • Hiroshi Teramoto, Mikito Toda, Tamiki Komatsuzaki

   Pages 89-103

10. Signatures of classical bifurcations in the quantum scattering resonances of dissociating molecules

    • Pierre Gaspard

    Pages 105-113

11. Topological phase transitions in the vibration–rotation dynamics of an isolated molecule

    • T. Iwai, B. Zhilinskii

    Pages 115-127

12. Vibrational energy flow across heme–cytochrome c and cytochrome c–water interfaces

    • Johnson K. Agbo, Yao Xu, Ping Zhang, John E. Straub, David M. Leitner

    Pages 129-138

13. Quantum molecular dynamics simulations of liquid benzene using orbital optimization

    • Nazar Ileri, Laurence E. Fried

    Pages 139-149

14. Effect of a chiral electrostatic cavity on product selection in a reaction with a bifurcating reaction path

    • Barry K. Carpenter

    Pages 151-158

15. Computer simulation of quantum dynamics in a classical spin environment

    • Alessandro Sergi

    Pages 159-174

16. Ions in liquid metal clusters

    • R. Stephen Berry, Boris M. Smirnov

    Pages 175-183

In this Festschrift dedicated to the 60th birthday of Gregory S. Ezra, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

• Gregory S. Ezra Festschrift
• Lie Canonical Perturbation Theory
• Liquid Metal Clusters
• Orbital Optimization
• Quantum Dynamics
• Quantum Molecular Dynamics Simulations

• Department of Chemistry, Indian Institute of Technology, Kanpur, India

  Srihari Keshavamurthy

• Department of Mathematics, University of Bristol, Bristol, United Kingdom

  Stephen Wiggins

Srihari Keshavamurthy Stephen Wiggins

Policies and ethics