عنوان

Molecular modeling of geochemical reactions :

1118845161

1118845226

9781118845165

9781118845226

9781118845080

dltt

Molecular modeling of geochemical reactions :

[Book]

an introduction /

edited by James D. Kubicki

1 online resource

Includes bibliographical references and index

Introduction to the Theory and Methods of Computational Chemistry / David M Sherman -- Force Field Application and Development / Marco Molinari, Andrey V Brukhno, Stephen C Parker, Dino Spagnoli -- Quantum-Mechanical Modeling of Minerals / Alessandro Erba, Roberto Dovesi -- First Principles Estimation of Geochemically Important Transition Metal Oxide Properties / Ying Chen, Eric Bylaska, John Weare -- Computational Isotope Geochemistry / James R Rustad -- Organic and Contaminant Geochemistry / Daniel Tunega, Martin H Gerzabek, Georg Haberhauer, Hans Lischka, Adelia J A Aquino -- Petroleum Geochemistry / Qisheng Ma, Yongchun Tang -- Mineral-Water Interaction / Marie-Pierre Gaigeot, Marialore Sulpizi -- Biogeochemistry / Weilong Zhao, Zhijun Xu, Nita Sahai -- Vibrational Spectroscopy of Minerals Through Ab Initio Methods / Marco De La Pierre, Raffaella Demichelis, Roberto Dovesi -- Geochemical Kinetics via Computational Chemistry / James D Kubicki, Kevin M Rosso

0

Molecular processes in nature affect human health, the availability of resources and the Earth's climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include:- Theory and Methods of Computational Chemistry- Force Field Application and Development - Computational Spectroscopy - Thermodynamics- Structure Determination - Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research

Molecular modeling of geochemical reactions

9781118845080

Analytical geochemistry.

Geochemical modeling.

Molecules-- Models.

Science.

Kubicki, James D.

Ohio Library and Information Network.

20160818071206.5

pn

[Book]

Y