Publications in VIVO

Co-author Network

Skodje, Rex T

Professor Emerita/Emeritus

Positions

Professor Emerita/Emeritus, Chemistry

Research Areas

Research

research overview

My work is centered on the application of methods of theoretical chemistry to problems in chemical physics. My primary interest is in the theory of chemical reactions. I am particularly focused on the role of dynamical effects in gas phase and cluster phase reactions. I investigate some problems with application to atmospheric chemistry. I am also interested also in dynamical effects in photocatalysis. I am currently a new 'Sum Over Histories' representation for chemical kinetics that may provide a significant improvement over traditional approaches. We have recently produced a new technique for the solution to chemical kinetic problems that avoids the need to solve systems of stiff differential equations.

keywords

theoretical chemistry, chemical kinetics, scattering theory, dynamics of chemical reactions

Publications

selected publications

chapter
- Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxide. RSC Theoretical and Computational Chemistry Series. 133-153. 2014
- Reactive intermediates with large amplitude degrees of freedom. Chemical Modelling. 64-101. 2014
- The Role of Quantum Bottleneck States in Direct Chemical Reactions 2006
- The State-to-State-to-State Model of Direct Chemical Reactions 2005
- The Effect of Reactive Resonance on Collision Observables 2004
conference proceeding
- Sensitivity of chemical pathways in reactive networks. ACS National Meeting Book of Abstracts. 2014
journal article
- Pathway-Switching Mechanism for Water-Catalyzed Ethanol Decomposition on Cu(111). The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter. 9385-9393. 2020
- Gas-Phase Reaction Kinetics of Pyruvic Acid with OH Radicals: The Role of Tunneling, Complex Formation, and Conformational Structure. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory. 790-800. 2020
- A chemical pathway perspective on the kinetics of low-temperature ignition of propane. Combustion and Flame. 154-178. 2019
- Understanding Surface Catalyzed Decomposition Reactions Using a Chemical Pathway Analysis. The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter. 28158-28172. 2018
- Double Hydrogen-Atom Exchange Reactions of HX (X = F, CI, Br, I) with HO2. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory. 5251-5260. 2018

Teaching

courses taught

CHEM 5541 - Chemical Dynamics
Primary Instructor - Fall 2018 / Fall 2019
Lect. Discussion of mechanism and rate of chemical reactions from a fundamental point of view. Discusses nature of collision and develops concepts of cross section and rate constant. Theories of elementary bimolecular and decay processes are critically examined. Department enforced prerequisite: undergraduate physical chemistry.
CHEM 6901 - Research in Chemistry
Primary Instructor - Fall 2020 / Spring 2021
May be repeated up to 15 total credit hours.

Background

education and training

Ph.D., University of Minnesota Twin Cities 1983
B.A., Harvard University 1978

awards and honors

Fellow, conferred by American Physical Society, 2008
Sloan Research Fellowship-Chemistry, conferred by Alfred P. Sloan Foundation, 1989

International Activities

geographic focus

Asia Continent
China Country

Other Profiles

ORCID iD

http://orcid.org/0000-0003-1601-5189