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Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics

Niels E. Henriksen and Flemming Y. Hansen

Published in print:
2008
Published Online:
January 2010
ISBN:
9780199203864
eISBN:
9780191708251
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199203864.001.0001
Subject:
Physics, Condensed Matter Physics / Materials

This book deals with a central topic at the interface of chemistry and physics — the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of ... More


Markov Processes

M. Vidyasagar

in Hidden Markov Processes: Theory and Applications to Biology

Published in print:
2014
Published Online:
October 2017
ISBN:
9780691133157
eISBN:
9781400850518
Item type:
chapter
Publisher:
Princeton University Press
DOI:
10.23943/princeton/9780691133157.003.0004
Subject:
Mathematics, Probability / Statistics

This chapter deals with Markov processes. It first defines the “Markov property” and shows that all the relevant information about a Markov process assuming values in a finite set of cardinality n ... More


The Nature of the Hydrogen Bond: Outline of a Comprehensive Hydrogen Bond Theory

Gastone Gilli and Paola Gilli

Published in print:
2009
Published Online:
September 2009
ISBN:
9780199558964
eISBN:
9780191720949
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199558964.001.0001
Subject:
Physics, Crystallography: Physics

Hydrogen bond (H-bond) effects are well known: it makes sea water liquid, joins cellulose microfibrils in sequoia trees, shapes DNA into chromosomes, and polypeptide chains into wool, hair, muscles, ... More


Bimolecular reactions, transition-state theory

Niels E. Henriksen and Flemming Y. Hansen

in Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics

Published in print:
2008
Published Online:
January 2010
ISBN:
9780199203864
eISBN:
9780191708251
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199203864.003.0006
Subject:
Physics, Condensed Matter Physics / Materials

This chapter discusses an approximate approach — transition-state theory — to the calculation of rate constants for bimolecular reactions. A reaction coordinate is identified from a normal-mode ... More


 Institute for Physical Chemistry: 1923–1933

William Taussig Scott and Martin X. Moleski

in Michael Polanyi: Scientist and Philosopher

Published in print:
2005
Published Online:
July 2005
ISBN:
9780195174335
eISBN:
9780199835706
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/019517433X.003.0005
Subject:
Religion, Philosophy of Religion

After establishing his credentials as a scientist, Polanyi was transferred to the Kaiser Wilhelm Institute for Physical Chemistry and Electrochemistry and was allowed to focus on reaction rates and ... More


THE STATISTICAL NATURE OF CHEMICAL CHANGES

C. N. Hinshelwood

in The Structure of Physical Chemistry

Published in print:
2005
Published Online:
September 2007
ISBN:
9780198570257
eISBN:
9780191717659
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198570257.003.0018
Subject:
Physics, Condensed Matter Physics / Materials

This chapter discusses chemical transformations. Topics covered include the route to equilibrium, classical and quantum-mechanical principles, principle of tunnel mechanism, velocity and equilibrium, ... More


OUTLINE OF A NOVEL TRANSITION-STATE H-BOND THEORY (TSHBT)

Gastone Gilli and Paola Gilli

in The Nature of the Hydrogen Bond: Outline of a Comprehensive Hydrogen Bond Theory

Published in print:
2009
Published Online:
September 2009
ISBN:
9780199558964
eISBN:
9780191720949
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199558964.003.0007
Subject:
Physics, Crystallography: Physics

Starting from the concepts of empirical law, model, and scientific theory, a H-bond theory is defined as the encoding of its empirical laws in terms of a more fundamental theory, F. Though both VB ... More


Transition States in the Chaotic Pacific, 1812–1848

Edward Sugden

in Emergent Worlds: Alternative States in Nineteenth-Century American Culture

Published in print:
2018
Published Online:
May 2019
ISBN:
9781479899692
eISBN:
9781479843435
Item type:
chapter
Publisher:
NYU Press
DOI:
10.18574/nyu/9781479899692.003.0002
Subject:
Society and Culture, Cultural Studies

This chapter explores the historical fold between a declining Spanish colonialism and a coming but not inevitable US imperial nation-state. Terming this midzone the “transition state,” it shows how ... More


Static solvent effects, transition-state theory

Niels E. Henriksen and Flemming Y. Hansen

in Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics

Published in print:
2008
Published Online:
January 2010
ISBN:
9780199203864
eISBN:
9780191708251
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199203864.003.0010
Subject:
Physics, Condensed Matter Physics / Materials

This chapter discusses static solvent effects on the rate constant for chemical reactions in solution. It starts with a brief discussion of the thermodynamic formulation of transition-state theory. ... More


Microscopic interpretation of Arrhenius parameters

Niels E. Henriksen and Flemming Y. Hansen

in Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics

Published in print:
2008
Published Online:
January 2010
ISBN:
9780199203864
eISBN:
9780191708251
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199203864.003.0008
Subject:
Physics, Condensed Matter Physics / Materials

This chapter reviews the microscopic interpretation of the pre-exponential factor and the activation energy in rate constant expressions of the Arrhenius form. The pre-exponential factor of apparent ... More


Introduction

PAUL CHRISTOPH BORNKAMM

in Rwanda's Gacaca Courts: Between Retribution and Reparation

Published in print:
2012
Published Online:
May 2012
ISBN:
9780199694471
eISBN:
9780191738326
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199694471.003.0001
Subject:
Law, Public International Law, Criminal Law and Criminology

This introductory chapter begins with a background on the Gacaca courts in Rwanda. It then discusses the need for an international legal framework for states in transition. This is followed by ... More


Active region design

Jérôme Faist

in Quantum Cascade Lasers

Published in print:
2013
Published Online:
May 2013
ISBN:
9780198528241
eISBN:
9780191755545
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198528241.003.0007
Subject:
Physics, Condensed Matter Physics / Materials

A laser based on intersubband transitions benefits from many interesting features of this system. As a detector, it is based on an optical transition with high oscillator strength that can be tuned ... More


Finding Transition Pathways

Vasily Bulatov and Wei Cai

in Computer Simulations of Dislocations

Published in print:
2006
Published Online:
November 2020
ISBN:
9780198526148
eISBN:
9780191916618
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198526148.003.0011
Subject:
Computer Science, Software Engineering

As was discussed in Chapter 2, stable and accurate numerical integration of the MD equations of motion demands a small time step. In MD simulations of solids, the integration step is usually of the ... More


Chemical Dynamics and Social Dynamics in Berlin and Manchester

Mary Jo Nye

in Michael Polanyi and His Generation: Origins of the Social Construction of Science

Published in print:
2011
Published Online:
September 2013
ISBN:
9780226610634
eISBN:
9780226610658
Item type:
chapter
Publisher:
University of Chicago Press
DOI:
10.7208/chicago/9780226610658.003.0005
Subject:
History, History of Science, Technology, and Medicine

This chapter focuses on the collaborative work between Polanyi and Eyring, which made an enduring contribution in defining and defending the use of the “semi-empirical method” in theoretical ... More


Conflict Termination from a Human Rights Perspective: State Transitions, Power-Sharing, and the Definition of the “Post”

Martin Wählisch

in Jus Post Bellum: Mapping the Normative Foundations

Published in print:
2014
Published Online:
April 2014
ISBN:
9780199685899
eISBN:
9780191765841
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199685899.003.0018
Subject:
Law, Public International Law, Human Rights and Immigration

The exact moment when the application of jus post bellum is supposed to begin and end is still under debate. This chapter approaches the question from a human rights perspective, analyzing the ... More


Other modeling approaches

Peter Petraitis

in Multiple Stable States in Natural Ecosystems

Published in print:
2013
Published Online:
May 2015
ISBN:
9780199569342
eISBN:
9780191810084
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:osobl/9780199569342.003.0007
Subject:
Biology, Plant Sciences and Forestry

This chapter examines other modeling approaches developed by ecologists to test the multiple stable states. Most of these approaches tend to fall into one of the two categories: the conceptual ... More


Bimolecular Reactions, Transition-State Theory

Niels Engholm Henriksen and Flemming Yssing Hansen

in Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics

Published in print:
2018
Published Online:
November 2018
ISBN:
9780198805014
eISBN:
9780191843129
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198805014.003.0006
Subject:
Physics, Atomic, Laser, and Optical Physics

This chapter discusses an approximate approach—transition-state theory—to the calculation of rate constants for bimolecular reactions. A reaction coordinate is identified from a normal-mode ... More


Macromolecular conformations and interactions

Dennis Sherwood and Paul Dalby

in Modern Thermodynamics for Chemists and Biochemists

Published in print:
2018
Published Online:
August 2018
ISBN:
9780198782957
eISBN:
9780191826177
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198782957.003.0025
Subject:
Physics, Theoretical, Computational, and Statistical Physics

As a polymer of many amino acids, any given protein can, in principle, adopt a huge number of configurations. In reality, however, the biologically stable protein adopts a single configuration that ... More


Product Energy Distributions

Tomas Baer and William L. Hase

in Unimolecular Reaction Dynamics: Theory and Experiments

Published in print:
1996
Published Online:
November 2020
ISBN:
9780195074949
eISBN:
9780197560297
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780195074949.003.0011
Subject:
Chemistry, Theoretical Chemistry

The measurement of product translational and rotational energies, and in some cases vibrational energy, is often more readily accomplished than the measurement of the dissociation rate. As a result ... More


Theoretical Approaches to the Reaction Dynamics of Clusters

Angels Conzález-Lafont and Donald G. Truhlar

in Chemical Reactions in Clusters

Published in print:
1996
Published Online:
November 2020
ISBN:
9780195090048
eISBN:
9780197560594
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780195090048.003.0004
Subject:
Chemistry, Physical Chemistry

The theoretical treatment of cluster kinetics borrows most of its concepts and techniques from studies of smaller and larger systems. Some of the methods used for such smaller and larger systems ... More


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