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Quantum Chemistry qua Programming: Computers and the Cultures of Quantum Chemistry

Kostas Gavroglu and Ana Simões

in Neither Physics nor Chemistry: A History of Quantum Chemistry

Published in print:
2011
Published Online:
August 2013
ISBN:
9780262016186
eISBN:
9780262298759
Item type:
chapter
Publisher:
The MIT Press
DOI:
10.7551/mitpress/9780262016186.003.0005
Subject:
History, History of Science, Technology, and Medicine

Two conferences, the first held in 1959 in Boulder, Colorado, and the second in 1970 in Bethesda, Maryland, heralded a new period in quantum chemistry: the use of computers. The 1959 conference ... More


Quantum Chemistry qua Chemistry: Rules and More Rules

Kostas Gavroglu and Ana Simões

in Neither Physics nor Chemistry: A History of Quantum Chemistry

Published in print:
2011
Published Online:
August 2013
ISBN:
9780262016186
eISBN:
9780262298759
Item type:
chapter
Publisher:
The MIT Press
DOI:
10.7551/mitpress/9780262016186.003.0003
Subject:
History, History of Science, Technology, and Medicine

After Walter Heitler and Fritz London wrote their papers as well as tFriedrich Hund, a new approach emerged that was almost universally accepted in the field of chemistry. The leading figures in this ... More


Quantum Chemistry qua Applied Mathematics: Approximation Methods and Crunching Numbers

Kostas Gavroglu and Ana Simões

in Neither Physics nor Chemistry: A History of Quantum Chemistry

Published in print:
2011
Published Online:
August 2013
ISBN:
9780262016186
eISBN:
9780262298759
Item type:
chapter
Publisher:
The MIT Press
DOI:
10.7551/mitpress/9780262016186.003.0004
Subject:
History, History of Science, Technology, and Medicine

In Britain, John Edward Lennard-Jones, Douglas Rayner Hartree, and Charles Alfred Coulson played important roles in expanding the domain of applied mathematics to include quantum chemistry. This ... More


Neither Physics nor Chemistry: A History of Quantum Chemistry

Kostas Gavroglu and Ana Simões

Published in print:
2011
Published Online:
August 2013
ISBN:
9780262016186
eISBN:
9780262298759
Item type:
book
Publisher:
The MIT Press
DOI:
10.7551/mitpress/9780262016186.001.0001
Subject:
History, History of Science, Technology, and Medicine

Quantum chemistry—a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics—emerged as a field of study in the 1920s. It was referred to by such terms as ... More


The Emergence of a Subdiscipline: Historiographical Considerations

Kostas Gavroglu and Ana Simões

in Neither Physics nor Chemistry: A History of Quantum Chemistry

Published in print:
2011
Published Online:
August 2013
ISBN:
9780262016186
eISBN:
9780262298759
Item type:
chapter
Publisher:
The MIT Press
DOI:
10.7551/mitpress/9780262016186.003.0006
Subject:
History, History of Science, Technology, and Medicine

Despite its arduous journey, quantum chemistry ended on a positive note: from the notion that quantum mechanics could not provide analytical solutions to nearly every problem of chemistry, to the ... More


Quantum chemistry

ANGELO GAVEZZOTTI

in Molecular Aggregation: Structure analysis and molecular simulation of crystals and liquids

Published in print:
2006
Published Online:
January 2010
ISBN:
9780198570806
eISBN:
9780191718779
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198570806.003.0003
Subject:
Physics, Atomic, Laser, and Optical Physics

In the early decades of the 20th century, a large and convincing body of experimental evidence pointed to the fact that atomic particles share some properties of massive bodies and some properties of ... More


Quantum Chemistry qua Physics: The Promises and Deadlocks of Using First Principles

Kostas Gavroglu and Ana Simões

in Neither Physics nor Chemistry: A History of Quantum Chemistry

Published in print:
2011
Published Online:
August 2013
ISBN:
9780262016186
eISBN:
9780262298759
Item type:
chapter
Publisher:
The MIT Press
DOI:
10.7551/mitpress/9780262016186.003.0002
Subject:
History, History of Science, Technology, and Medicine

This chapter outlines the history of quantum chemistry and its relation to physics and chemistry. It begins with a discussion of the nature of chemical bonds within two essentially disparate ... More


Molecular Aggregation: Structure analysis and molecular simulation of crystals and liquids

Angelo Gavezzotti

Published in print:
2006
Published Online:
January 2010
ISBN:
9780198570806
eISBN:
9780191718779
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198570806.001.0001
Subject:
Physics, Atomic, Laser, and Optical Physics

Intermolecular interactions stem from the electric properties of atoms. Being the cause of molecular aggregation, intermolecular forces are at the roots of chemistry and are the fabric of the world. ... More


Introduction

Kostas Gavroglu and Ana Simões

in Neither Physics nor Chemistry: A History of Quantum Chemistry

Published in print:
2011
Published Online:
August 2013
ISBN:
9780262016186
eISBN:
9780262298759
Item type:
chapter
Publisher:
The MIT Press
DOI:
10.7551/mitpress/9780262016186.003.0001
Subject:
History, History of Science, Technology, and Medicine

This book explains what quantum chemistry is not, what is, and how it developed. It examines the development of an “in-between” discipline such as quantum chemistry in the context of six interrelated ... More


Molecular-physics aspects of cold chemistry

FrÉdÉric Merkt

in Current Trends in Atomic Physics

Published in print:
2019
Published Online:
July 2019
ISBN:
9780198837190
eISBN:
9780191873973
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198837190.003.0003
Subject:
Physics, Atomic, Laser, and Optical Physics, Particle Physics / Astrophysics / Cosmology

Molecular-physics aspects of cold chemistry are introduced with the example of few-electron molecules. After a brief overview of general aspects of molecular physics, the solution of the molecular ... More


Problems in Structural Inorganic Chemistry

Wai-Kee Li, Hung Kay Lee, Dennis Kee Pui Ng, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak

Published in print:
2018
Published Online:
January 2019
ISBN:
9780198823902
eISBN:
9780191862724
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198823902.001.0001
Subject:
Physics, Crystallography, Condensed Matter Physics / Materials

The First Edition of this book, which appeared in 2013, serves as a problem text for Part I (Fundamentals of Chemical Bonding) and Part II (Symmetry in Chemistry) of the book Advanced Structural ... More


BOUND EXCITONS

A.M. Stoneham

in Theory of Defects in Solids: Electronic Structure of Defects in Insulators and Semiconductors

Published in print:
2001
Published Online:
September 2007
ISBN:
9780198507802
eISBN:
9780191709920
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198507802.003.0026
Subject:
Physics, Condensed Matter Physics / Materials

In an exciton, there is a correlated motion of an electron and a hole. If the exciton encounters a defect, it may be trapped, retaining some of its exciton character. The behaviour of this complex ... More


Applications to atomic and molecular systems

Carsten A. Ullrich

in Time-Dependent Density-Functional Theory: Concepts and Applications

Published in print:
2011
Published Online:
December 2013
ISBN:
9780199563029
eISBN:
9780191775130
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199563029.003.0009
Subject:
Physics, Condensed Matter Physics / Materials

This chapter contains an overview of applications of time-dependent density-functional theory (TDDFT) for excitation energies in atoms and molecules. The first section begins with a discussion of the ... More


Introductory Quantum Chemistry

Wai-Kee Li, Hung Kay Lee, Dennis Kee Pui Ng, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak

in Problems in Structural Inorganic Chemistry

Published in print:
2018
Published Online:
January 2019
ISBN:
9780198823902
eISBN:
9780191862724
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198823902.003.0002
Subject:
Physics, Crystallography, Condensed Matter Physics / Materials

This chapter presents 33 problems covering the subject of introductory quantum chemistry, along with the corresponding solutions.


Atoms, Molecules and Solids

Nicholas Manton and Nicholas Mee

in The Physical World: An Inspirational Tour of Fundamental Physics

Published in print:
2017
Published Online:
July 2017
ISBN:
9780198795933
eISBN:
9780191837111
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198795933.003.0010
Subject:
Physics, Condensed Matter Physics / Materials

Chapter 9 presents an introductory overview of quantum chemistry and solid state physics. First, the Periodic Table is examined in terms of atomic structure, electron orbitals and the shell model. ... More


Factors governing structure and stability of intermetallics

Walter Steurer and Julia Dshemuchadse

in Intermetallics: Structures, Properties, and Statistics

Published in print:
2016
Published Online:
September 2016
ISBN:
9780198714552
eISBN:
9780191782848
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198714552.003.0002
Subject:
Physics, Crystallography

Which factors are the most important ones for the stability of crystal structures of metallic elements and intermetallic phases? Why does an element or intermetallic compound adopt a particular ... More


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