Jump to ContentJump to Main Navigation

You are looking at 1-14 of 14 items

  • Keywords: transition-state theory x
Clear All Modify Search

View:

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


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


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

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


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

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


 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


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


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


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


Static Solvent Effects, 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/9780198805014.003.0010
Subject:
Physics, Atomic, Laser, and Optical Physics

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 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/9780198805014.003.0008
Subject:
Physics, Atomic, Laser, and Optical Physics

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


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

Niels E. Henriksen and Flemming Y. Hansen

Published in print:
2018
Published Online:
November 2018
ISBN:
9780198805014
eISBN:
9780191843129
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198805014.001.0001
Subject:
Physics, Atomic, Laser, and Optical Physics

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 physics, ... 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


Wear

C. Mathew Mate and Robert W. Carpick

in Tribology on the Small Scale: A Modern Textbook on Friction, Lubrication, and Wear

Published in print:
2019
Published Online:
October 2019
ISBN:
9780199609802
eISBN:
9780191747724
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780199609802.003.0012
Subject:
Physics, Condensed Matter Physics / Materials, Atomic, Laser, and Optical Physics

This chapter outlines common mechanisms that contribute to wear, which is broadly defined to be any form of surface damage caused by rubbing one surface against another. Such wear mechanisms include ... More


Rare event simulation

Michael P. Allen and Dominic J. Tildesley

in Computer Simulation of Liquids: Second Edition

Published in print:
2017
Published Online:
November 2017
ISBN:
9780198803195
eISBN:
9780191841439
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198803195.003.0010
Subject:
Physics, Theoretical, Computational, and Statistical Physics, Soft Matter / Biological Physics

The development of techniques to simulate infrequent events has been an area of rapid progress in recent years. In this chapter, we shall discuss some of the simulation techniques developed to study ... More


View: