Quantum and theoretical chemistry

With contributions by leading international experts, this book presents a detailed compilation of a new and very active field.

This book presents the state-of-the-art in supercomputer simulation.

This textbook is the second volume in the Theoretical Chemistry and Computational Modeling series and aims to explain the theoretical basis of magnetic interactions at a level that will be useful for master students in physical, inorganic and organic chemistry.

This multi-author edited volume reviews the recent developments in boron chemistry, with a particular emphasis on the contribution of computational chemistry.

This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers.

This book presents the theory of soft matter to students at the advanced undergraduate or beginning graduate level.

This book presents an in-depth study into the utility of s-bond metathesis in Group 2 mediated reactivity.

This work explores the scope and flexibility afforded by integrated quantum photonics, both in terms of practical problem-solving, and for the pursuit of fundamental science.

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research.

This thesis examines various aspects of excess excitation energy dissipation via dynamic changes in molecular structure, vibrational modes and solvation.

This book is devoted to the Discrete Element Method (DEM) technique, a discontinuum modelling approach that takes into account the fact that granular materials are composed of discrete particles which interact with each other at the microscale level.

This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties.

This second edition was updated to include some of the recent developments, such as "e;increased-valence"e; structures for 3-electron-3-centre bonding, benzene, electron conduction and reaction mechanisms, spiral chain O4 polymers and recoupled-pair bonding.

The focus of this volume is research carried out as part of the program Mathematics of Planet Earth, which provides a platform to showcase the essential role of mathematics in addressing planetary problems and creating a context for mathematicians and applied scientists to foster mathematical and interdisciplinary developments that will be necessary to tackle a myriad of issues and meet future global challenges.

This book gives a concise overview of the mathematical foundations of kinetics used in chemistry and systems biology.

This book provides a gentle introduction to equilibrium statistical mechanics.

This edited, multi-author volume contains 14 selected, peer-reviewed contributions based on the presentations given at the 18th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP XVIII), held at Casa da Cultura de Paraty, Rio de Janeiro, Brazil, in December 2013.

Computational methods, and in particular quantum chemistry, have taken the lead in our growing understanding of noncovalent forces, as well as in their categorization.

Single Molecular Machines and Motors brings together different approaches and strategies to design, synthesize and study single molecular machines and motors in a multidisciplinary way.

This textbook presents an exposition of stochastic dynamics and irreversibility.

This multi-author contributed volume contains chapters featuring the development of the DV-Xa method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields.

For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally.

This book presents the state-of-the-art in supercomputer simulation.

In the area of organic chemistry one major challenge we are currently faced with is how to assemble potentially useful molecules in new ways that generate molecular complexity and in sequences that are as efficient as possible.

This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules.

The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.

In this volume, a detailed description of cutting-edge computational methods applied to protein modeling as well as specific applications are presented.

Applications of EPR in Radiation Research is a multi-author contributed volume presented in eight themes: I.

This book extends the development of the thermodynamic theory of specific intermolecular interactions to element-organic and specific organometallic compounds.

This proceedings volume gathers a selection of papers presented at the Fifth International Conference on High Performance Scientific Computing, which took place in Hanoi on March 5-9, 2012.

The aim of this brief is to present, in sufficient detail, a non-perturbative technique for calculating optical hyperpolarizabilities.

Synergetics is the quantitative study of multicomponent systems that exhibit nonlinear dynamics and cooperativity.

This book brings theories in nonlinear dynamics, stochastic processes, irreversible thermodynamics, physical chemistry and biochemistry together in an introductory but formal and comprehensive manner.

This book provides a broad description of the development and (computational) application of many-electron approaches from a multidisciplinary perspective.

Amit Agarwal's thesis reports a substantial contribution to the microscopic simulation of radiation chemical reactions.

Microfluidic fuel cells and batteries represent a special type of electrochemical power generators that can be miniaturized and integrated in a microfluidic chip.

In this book, a novel optimization method inspired by a paradigm from nature is introduced.

Jonelle Harvey's book outlines two related experimental techniques, threshold photoelectron spectroscopy and threshold photoelectron photoion coincidence techniques, which are utilised to investigate small halogenated molecules.

The fourth edition of this successful textbook presents a comprehensive introduction to statistical and numerical methods for the evaluation of empirical and experimental data.

This book presents the state-of-the-art in simulation on supercomputers.

Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology includes peer-reviewed contributions based on carefully selected presentations given at the 17th International Workshop on Quantum Systems in Chemistry, Physics, and Biology.

In this thesis, Andrew Logsdail demonstrates that computational chemistry is a powerful tool in contemporary nanoscience, complementing experimental observations and helping guide future experiments.

Find out how theoretical calculations are used to determine, elucidate and propose mechanisms for Pd-catalyzed C-C cross-coupling reactions in Max Garcia Melchor's outstanding thesis.

This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM).

In this dissertation, Marie-Helene Larraufie develops original radical and pallado-catalyzed methodologies to enable the synthesis of several classes of bioactive nitrogen-containing heterocycles.

Theoretical investigations of atoms and molecules interacting with pulsed or continuous wave lasers up to atomic field strengths on the order of 10^16 W/cm2 are leading to an understanding of many challenging experimental discoveries.

This textbook presents basic and advanced computational physics in a very didactic style.

This thesis investigates the transitions from one electronically excited state to another.

In this thesis, Till Cremer investigates the bulk properties of ionic liquids (IL), the IL/vacuum interface and the IL/solid interface.

Hermes Trismegistos: Meister der Magie und WeisheitEntschlüsselung der hermetischen Philosophie und ihrer zeitlosen WeisheitenTauchen Sie ein in die mystische Welt des Hermes Trismegistos, des legendären Weisen, dessen Lehren als Grundstein der esoterischen Philosophie gelten.