Path-integral methods for non-adiabatic reaction rates

Path-integral methods for non-adiabatic reaction rates

<p>This thesis discusses recent progress in the development of path-integral methods for non-adiabatic reaction rates in large-scale atomistic simulations. Electronically non-adiabatic reactions are important in a wide range of phenomena, including electron transfer in DNA, enzymatic oxygenati...

Disgrifiad llawn

Manylion Llyfryddiaeth
Prif Awdur:	Lawrence, J
Awduron Eraill:	Manolopoulos, D
Fformat:	Traethawd Ymchwil
Iaith:	English
Cyhoeddwyd:	2020
Pynciau:	Chemistry, Physical and theoretical

Eitemau Tebyg

Rates and mechanisms of chemical reactions/
gan: 418371 Gardiner, W. C.
Cyhoeddwyd: (1969)

Spin-selective chemical reactions in radical pair magnetoreception
gan: Lau, J, et al.
Cyhoeddwyd: (2014)

Velocity mapping of elementary bimolecular reactions
gan: Bass, M, et al.
Cyhoeddwyd: (2004)

Multi-mass imaging in chemical reaction dynamics
gan: Kockert, H
Cyhoeddwyd: (2019)

Towards cold state-selected ion-molecule reactions
gan: Deb, N
Cyhoeddwyd: (2014)

Reduced dimensionality quantum dynamics of chemical reactions
gan: Remmert, S
Cyhoeddwyd: (2011)

Developing a novel radical source for cold, controlled reaction studies
gan: Wu, LY
Cyhoeddwyd: (2024)

Inclusion of nuclear quantum effects in thermal conductivity prediction from path integral techniques
gan: Sutherland, B
Cyhoeddwyd: (2022)

Towards the study of cold chemical reactions using Zeeman decelerated supersonic beams
gan: Dulitz, K
Cyhoeddwyd: (2014)

Structure and reactions of simple organic compounds/
gan: 217451 Lloyd, Douglas
Cyhoeddwyd: (1966)

Inverse kinetic isotope effects in the charge transfer reactions of ammonia with rare gas ions
gan: Tsikritea, A
Cyhoeddwyd: (2021)

Displacement reactions at the sulfur atom
gan: 230373 Davis, Robert Earl

Essentials of computational chemistry : theories and models /
gan: Cramer, Christopher J., 1961-
Cyhoeddwyd: (2004)

A working method approach for introductory physical chemistry calculations : numerical and graphical problem solving /
gan: 381497 Murphy, Brian, et al.
Cyhoeddwyd: (1997)

Physical chemistry : methods, techniques, experiments /
gan: 301374 Sime, Rodney J.
Cyhoeddwyd: (1990)

Experimental physical chemistry /
gan: 459258 Das, R. C., et al.
Cyhoeddwyd: (1983)

Practical physical chemistry/
gan: 442547 Findlay, Alexander
Cyhoeddwyd: (1954)

Practical physical chemistry/
gan: 442547 Findlay, Alexander, et al.
Cyhoeddwyd: (1973)

Introduction to computational chemistry /
gan: 290797 Jensen, Frank
Cyhoeddwyd: (1999)

International Union of Pure and Applied Chemistry. Division of Physical chemistry : Commission on Physicochemical Symbols, Terminology and symbols in physical chemistry /
gan: Mill, Ian
Cyhoeddwyd: (1988)

Manual of symbols and terminology for physicochemical quantities and units/
gan: 4257 International Union of Pure and Applied Chemistry. Commission on Symbols, Terminology and Units
Cyhoeddwyd: (1979)

Introduction to computational chemistry /
gan: 290797 Jensen, Frank
Cyhoeddwyd: (2007)

Quantities, units, and symbols in physical chemistry /
gan: Mills, Ian (Ian M.), et al.
Cyhoeddwyd: (2007)

C—C bond formation in the intramolecular Diels-Alder reaction of triene amides
gan: Abdelilah Benallou, et al.
Cyhoeddwyd: (2018-02-01)

Spin-selective reactions of radical pairs act as quantum measurements
gan: Jones, J, et al.
Cyhoeddwyd: (2010)

Inorganic and physical chemistry : an integrated approach,
gan: 454575 Lowrie, Robert Sydney, et al.
Cyhoeddwyd: (1969)

Methods in physical chemistry /
gan: Schf̃er, Rolf, et al.
Cyhoeddwyd: (c201)

Physical methods of chemistry /
gan: 400118 Weissberger, Arnold, et al.
Cyhoeddwyd: (1971)

Cumulative reaction probabilities: a comparison between quasiclassical and quantum mechanical results
gan: Aoiz, F, et al.
Cyhoeddwyd: (2006)

Chemical reaction mechanisms / [kaset]
gan: Saunders, William Hundley, 1926-
Cyhoeddwyd: (1974)

Inorganic reaction mechanisms : an introduction
gan: Edward, John O

Inorganic reaction mechanisms
Cyhoeddwyd: (1971)

Metal nanopartictes and related materials supported on carbon nanotubes: Methods and applications
gan: Wildgoose, G, et al.
Cyhoeddwyd: (2006)

Metal nanopartictes and related materials supported on carbon nanotubes: Methods and applications
gan: Wildgoose, G, et al.
Cyhoeddwyd: (2006)

Physical chemistry with applications to biological systems /
gan: Chang, Raymond, 1939-2017, 205977
Cyhoeddwyd: (1981)

Breathing stones: developing laser-based spectroscopic methods to study moisture transport by historic limestone
gan: Browne, DE
Cyhoeddwyd: (2023)

Physical methods in inorganic chemistry/
gan: 398343 Drago, Russell S.
Cyhoeddwyd: (1965)

Physical methods in chemical analysis /
gan: Berl, Walter G. (Walter George), 1917-
Cyhoeddwyd: (1951)

Spin relaxation effects in photochemically induced dynamic nuclear polarization spectroscopy of nuclei with strongly anisotropic hyperfine couplings.
gan: Kuprov, I, et al.
Cyhoeddwyd: (2007)

Determination of organic structures : physical methods /
gan: Brande, Ernest A., et al.
Cyhoeddwyd: (1955)