Recent Developments and Applications of Modern Density Functional Theory

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 4
• The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is desc... Lees meer

Cheminformatics and Bioinformatics at the Interface with Systems Biology

Aman Chandra Kaushik, Aamir Mehmood, Dongqing Wei, Sadia Nawab, Shakti Sahi, Ajay Kumar

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 24
• The cost of drug development is increasing, and investment returns are decreasing. The number of drugs approved by FDA is in decline in terms of the n... Lees meer

The Crystalline States of Organic Compounds

Angelo Gavezzotti

• Paperback | Engels | Theoretical and Computational Chemistry | nr. 20
• The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, st... Lees meer

Computational Biophysics of Membrane Proteins

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 10
• Exploring current themes in modern computational and membrane protein biophysics, this book is ideal for researchers in computational chemistry and co... Lees meer

Computational Materials Science

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 15
• Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be over... Lees meer

Molecular Dynamics

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 7
• The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engin... Lees meer

Computational Photochemistry

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 16
• Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contr... Lees meer

Structural Dynamics with X-Ray and Electron Scattering

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 25
• Since the early 20th century, X-ray and electron scattering has provided a powerful means by which the location of atoms can be identified in gas-phas... Lees meer

Exploration on Quantum Chemical Potential Energy Surfaces

Koichi Ohno, Hiroko Satoh

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 23
• Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface ... Lees meer

Theoretical Organic Chemistry

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 5
• This volume is devoted to the various aspects of theoretical organic chemistry. In the nineteenth century, organic chemistry was primarily an experime... Lees meer

Computational Molecular Biology

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 8
• This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers ... Lees meer

Knowledge-Based Expert Systems in Chemistry

Philip Judson

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 15
• There have been significant developments in the use of knowledge-based expert systems in chemistry since the first edition of this book was published ... Lees meer

Machine Learning in Chemistry

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 17
• This book provides practical examples of machine learning applied to science to help researchers make an informed choice about using the method in che... Lees meer

Quantitative Treatments of Solute/Solvent Interactions

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 1
• The primary objective of this volume, the first in a new series entitled Theoretical and Computational Chemistry, is to survey some effective approach... Lees meer

Computational Nanoscience

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 4
• This comprehensive and up-to-date survey of new developments and applications in computational nanoscience is suitable for theoreticians, researchers ... Lees meer

Theoretical Aspects of Chemical Reactivity

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 19
• Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical rea... Lees meer

Molecular Electrostatic Potentials

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 3
• Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the ... Lees meer

Valence Bond Theory

David Cooper

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 10
• Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechan... Lees meer

Properties and Functionalization of Graphene

• Paperback | Engels | Theoretical and Computational Chemistry | nr. 21
• Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore m... Lees meer

Cold Chemistry

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 11
• Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of te... Lees meer

Knowledge-Based Expert Systems in Chemistry

Philip Judson

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 1
• This excellent introduction to a growing area of computing in chemistry will interest students, scientists and academics. Lees meer

Molecular Modeling of the Sensitivities of Energetic Materials

• Paperback | Engels | Theoretical and Computational Chemistry | nr. 22
• Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitiv... Lees meer

Attosecond Molecular Dynamics

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 13
• Presenting an overview of theory behind attosecond science, this book explains and predicts manifestations of attosecond timescale dynamics in molecul... Lees meer

Single-Ion Solvation

Philippe Hunenberger, Maria Reif

• Hardcover | Engels | Theoretical and Computational Chemistry | nr. 3
• A clear understanding of the concepts, definitions and difficulties underlying the problem of determining single-ion solvation free energies via exper... Lees meer