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Computational Chemistry

Wai-Kee Li, Gong-Du Zhou, and Thomas Chung Wai Mak

in Advanced Structural Inorganic Chemistry

Published in print:
2008
Published Online:
May 2008
ISBN:
9780199216949
eISBN:
9780191711992
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199216949.003.0005
Subject:
Physics, Crystallography: Physics

This chapter first discusses the difference between semi-empirical and ab initio methods, then devotes most of the remaining pages to ab initio calculations. Each ab initio calculation is defined by ... More


Structure

Ted Janssen, Gervais Chapuis, and Marc de Boissieu

in Aperiodic Crystals: From Modulated Phases to Quasicrystals: Structure and Properties

Published in print:
2018
Published Online:
August 2018
ISBN:
9780198824442
eISBN:
9780191863288
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198824442.003.0004
Subject:
Physics, Crystallography: Physics, Condensed Matter Physics / Materials

This chapter discusses the X-ray and neutron diffraction methods used to study the atomic structures of aperiodic crystals, addressing indexing diffraction patterns, superspace, ab initio methods, ... More


The Theory of Intermolecular Forces

Anthony Stone

Published in print:
2013
Published Online:
May 2013
ISBN:
9780199672394
eISBN:
9780191751417
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199672394.001.0001
Subject:
Physics, Atomic, Laser, and Optical Physics

The theory of intermolecular forces has advanced very greatly in the last few decades. Simple empirical models are no longer adequate to account for the detailed and accurate experimental ... More


Core Metabolism as a Self-Organized System

Eric Smith, Harold J. Morowitz, and Shelley D. Copley

in Protocells: Bridging Nonliving and Living Matter

Published in print:
2008
Published Online:
August 2013
ISBN:
9780262182683
eISBN:
9780262282093
Item type:
chapter
Publisher:
The MIT Press
DOI:
10.7551/mitpress/9780262182683.003.0020
Subject:
Biology, Microbiology

This chapter focuses on the numerical approaches for protocell simulation. It discusses the ab initio methods, semiempirical methods, molecular mechanics or molecular dynamics (MM or MD), quantum ... More


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