Computational Organometallic Chemistry

Computational Organometallic Chemistry
Author: Thomas R. Cundari
Publisher: CRC Press
Total Pages: 443
Release: 2001-03-16
Genre: Science
ISBN: 1482290073

This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.

Spin States in Biochemistry and Inorganic Chemistry

Spin States in Biochemistry and Inorganic Chemistry
Author: Marcel Swart
Publisher: John Wiley & Sons
Total Pages: 500
Release: 2015-09-22
Genre: Science
ISBN: 1118898281

It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: DFT and ab initio wavefunction approaches to spin states Experimental techniques for determining spin states Molecular discovery in spin crossover Multiple spin state scenarios in organometallic reactivity and gas phase reactions Transition-metal complexes involving redox non-innocent ligands Polynuclear iron sulfur clusters Molecular magnetism NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.

Reviews in Computational Chemistry, Volume 20

Reviews in Computational Chemistry, Volume 20
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
Total Pages: 485
Release: 2004-08-16
Genre: Science
ISBN: 0471678848

THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Handbook of Computational Chemistry

Handbook of Computational Chemistry
Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
Total Pages: 1451
Release: 2012-01-14
Genre: Computers
ISBN: 940070710X

This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.

Organometallic Chemistry

Organometallic Chemistry
Author: M Green
Publisher: Royal Society of Chemistry
Total Pages: 465
Release: 2007-10-31
Genre: Science
ISBN: 1847554202

Organometallic chemistry is an interdisciplinary science which continues to grow at a rapid pace. Although there is continued interest in synthetic and structural studies the last decade has seen a growing interest in the potential of organometallic chemistry to provide answers to problems in catalysis, synthetic organic chemistry and also in the development of new materials. This Specialist Periodical Report aims to reflect these current interests, reviewing progress in theoretical organometallic chemistry, main group chemistry, the lanthanides and all aspects of transition metal chemistry. Volume 31 covers literature published during 2001. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis.

Reviews in Computational Chemistry, Volume 19

Reviews in Computational Chemistry, Volume 19
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
Total Pages: 419
Release: 2003-10-21
Genre: Science
ISBN: 0471466646

Auch Band 19 dieser seit Jahren bewährten und erfolgreichen Reihe führt Neueinsteiger in moderne Forschungsgebiete der Computerchemie ein und hilft Fachleuten, auf dem Laufenden zu bleiben. - international renommierte Fachleute diskutieren Themen aus den Bereichen Molecular modeling, Quantenchemie, computergestütztes Moleküldesign (CAMD), Molekülmechanik und -dynamik sowie QSAR (Quantitative Struktur-Reaktivitäts-Beziehungen) - ausführliche Autoren- und Sachregister erleichtern die Orientierung - Beiträge sind allgemein verständlich geschrieben und enthalten nur das notwendige Minimum an mathematischen Formalismen; dadurch ist die Reihe auch geeignet für Leser, die sich nicht hauptsächlich mit den genannten Fachgebieten beschäftigen

New Horizons in Computational Chemistry Software

New Horizons in Computational Chemistry Software
Author: Michael Filatov
Publisher: Springer Nature
Total Pages: 316
Release: 2022-07-30
Genre: Science
ISBN: 3031076583

This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.

Advances in Organometallic Chemistry

Advances in Organometallic Chemistry
Author:
Publisher: Academic Press
Total Pages: 398
Release: 2016-05-25
Genre: Science
ISBN: 0128050764

Advances in Organometallic Chemistry contains authoritative review articles of world-wide known researchers on the field of organometallic chemistry, covering topics in organometallic synthesis, reactions, mechanisms, homogeneous catalysis, and more. The book will benefit a wide range of researchers involved in organometallic chemistry, including synthetic protocols, mechanistic studies, and practical applications. - Contains contributions from leading authorities in the field of organometallic chemistry - Covers topics in organometallic synthesis, reactions, mechanisms, homogeneous catalysis, and more - Informs and updates readers on all the latest developments in the field - Carefully edited to provide easy-to-read material

Computational Photochemistry

Computational Photochemistry
Author: Massimo Olivucci
Publisher: Elsevier
Total Pages: 369
Release: 2005-10-20
Genre: Science
ISBN: 0080455190

Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contributing to establishing a branch of computational chemistry that deals with the properties and reactivity of photoexcited molecules, the book also provides insight into the conceptual and methodological research lines in computational photochemistry. Packed with examples of applications of modelling of basic photochemical reactions and the computer-aided development of novel materials in the field of photodegradation (paints), photoprotection (sunscreens), color regulation (photochromic devices) and fluorescent probes, this book is particularly useful to anyone interested in the effect of light on molecules and materials.* Provides an overview of computational photochemistry, dealing with principles and applications* Demonstrates techniques that can be used in the computer-aided design of novel photo responsive materials* Written by experts in computational photochemistry