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In fast allen Bereichen der Wissenschaft der Moleküle - von der organischen über die anorganische, medizinische, physikalische und biologische bis zur analytischen Chemie - spielen moderne Rechenmethoden eine immer wichtigere Rolle. An Einsteiger und erfahrene Fachleute gleichermaßen wendet sich diese erfolgreiche und praxiserprobte Reihe, die Algorithmen aus der Quantenchemie, der Molekülmechanik und -dynamik sowie der QSAR erfasst. Die Metho...

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. * A FO...

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This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 19 is centered on the theme of macroscopic modeling, and discusses topics such as: Monte Carlo simulation techniques, computing hydrophobicity, classical trajectory simulations within the Born-Oppenheimer approximation, and the theory behind the widely used Poisson-Boltzmann equation. FROM REVIEWS OF THE SERIES "Reviews in C...

This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts. In addition, protocols and software for molecular recognition and the ...

Die rechnerische Chemie wird zunehmend in der organischen, anorganischen, medizinischen, biologischen, physikalischen und analytischen Chemie eingesetzt, ebenso wie in der Biotechnologie, den Materialwissenschaften und der chemischen Physik. Dieses 10 Bände umfassende Werk ist für alle Fachleute auf den genannten Gebieten von herausragender Bedeutung, um auf dem aktuellen Stand der neuesten Entwicklungen zu bleiben. (10/97)

Kurz nach dem sechsten Band erscheint bereits der siebte Band der erfolgreichen Reihe 'Reviews in Computational Chemistry', was deutlich macht, wie schnell die Entwicklungen auf dem Gebiet der 'Computer in der Chemie' vorangehen. Der gute Stil und die klare Sprache garantieren auch bei diesem Band, daß die Artikel gerade für Nicht-Spezialisten verständlich werden.

Volume 6 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd This Series Brings together Respected Experts in the Field of Computer-Aided Molecular Research. Computational Chemistry is Increasingly used in Conjunction with Organic, Inorganic, Medicinal, Biological, Physical, and Analytical Chemistry, Biotechnology, Materials Science, and Chemical Physics. This Volume Examines Quantum Chemistry of Solvated Molecules, Molecu...

Reviews in Computational Chemistry' ist ein unverzichtbares Nachschlagewerk - ein Muß überall dort in der Chemie, wo Molekülmodellierung als selbstverständlicher Ansatz zur Problemlösung genutzt wird. Die Reihe verfolgt die zahlreichen Entwicklungen in der Computerchemie. Sie bringt Beiträge, mit denen der Leser Probleme erkennen und lösen kann. Gleichzeitig kann er damit Schlüsselarbeiten rasch ausfindig machen. Im vierten Band der Serie we...

THIS BOOK HAS SIX TUTORIALS AND REVIEWS WRITTEN BY INVITED EXPERTS. FIVE CHAPTERS TEACH TOPICS IN QUANTUM MECHANICS AND MOLECULAR SIMULATIONS. THE SIXTH CHAPTER EXPLAINS HOW PROGRAMS FOR CHEMICAL STRUCTURE DRAWING WORK. AN EDITORIAL DISCUSSES SOME OF THE MOST WELL-KNOWN PERSONAGES IN COMPUTATIONAL CHEMISTRY. FROM REVIEWS OF THE SERIES "Anyone who is doing or intends to do computational research on molecular structure and design should serious...

VOLUME 12 REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz and Donald B. Boyd HOW DOES ONE COMPUTE FREE ENERGY AND ENTROPY FROM MOLECULAR SIMULATIONS? WHAT HAPPENS WHEN SIMULATIONS ARE RUN WITH CONSTRAINTS? HOW SHOULD SIMULATIONS BE PERFORMED TO MODEL INTERFACIAL PHENOMENA? HOW IS DENSITY FUNCTIONAL THEORY USED TO SIMULATE MATERIALS? WHAT QUANTUM MECHANICAL METHODS SHOULD BE USED TO COMPUTE NONLINEAR OPTICAL PROPERTIES OF MATERIALS? WH...

Volume 11 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The Theme of this Eleventh Volume is Computer-Aided Ligand Design and Modeling of Biomolecules. A Stellar Group of Scientists from Around the World Join in this Volume to Provide Tutorials for Beginners and Experts. Chapters 1 and 2 Take A Detailed Look at De Novo Design Methodologies for Discovering New Ligands which May Become Pharmaceuticals. Chapters 3 and 4...

Auch der neueste Band dieser äußerst erfolgreichen Reihe enthält wieder Beiträge führender Spezialisten auf dem Gebiet der computergestützten Molekülforschung. Fünf Kapitel stellen moderne quantenchemische Verfahren vor: Hintergrundinformationen, Theorie, Implementation, vermeidbare Fehler und Anwendungsgebiete werden erläutert, selbstverständlich finden sich ausführliche Literaturverweise. Das sechste Kapitel beschäftigt sich mit der Funktion...

Volume 16 Reviews In Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The focus of this book is on methods useful in molecular design. Tutorials and reviews span (1) methods for designing compound libraries for combinatorial chemistry and high throughput screening, (2) the workings of artificial neural networks and their use in chemistry, (3) force field methods for modeling materials and designing new substances, and (4) free ...

Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry" Journal of Molecular Graphics and Modeling Reviews in Computational Chemistry provides an ideal one-stop resource for researchers from all chemical and biochemical disciplines.

This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportuniti...

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 MOD...

THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY. FROM REVIEWS ...

This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics covered in volume 18 include molecular modeling, computer-assisted molecular design (camd), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (qsar). FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and technique...

REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY, MOLECULAR QUANTUM SIMILARITY, ENUMERATING MOLECULES, VARIABLE SELECTION, BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS, AND DATA SOURCES AND C...