Quantum and theoretical chemistry

Infinite series, and their analogues-integral representations, became funda-mental tools in mathematical analysis, starting in the second half of the seven-teenth century.

"e;Imagination and shrewd guesswork are powerful instruments for acquiring scientific knowledge .

Solid-State NMR is a branch of Nuclear Magnetic Resonance which is presently experiencing a phase of strongly increasing popularity.

The French chemist Marcelin Berthelot put forward a classical and by now an often cited sentence revealing the quintessence of the chemical science: "e;La Chimie cree son objet"e;.

The renowned theoretical physicist Victor F.

"e;Quantum Chemistry"e; is the course material of a EuropeanSummer School in Quantum Chemistry, organized by Bj|rn O.

Discrete and computational geometry are two fields which in recent years have benefitted from the interaction between mathematics and computer science.

This book provides an introduction to the use of algebraic methods and sym- bolic computation for simple quantum systems with applications to large order perturbation theory.

The work presented here is a result of an extended collaboration with a number of coworkers and guests.

Chemical bonds, their intrinsic energies in ground-state molecules and the energies required for their actual cleavage are the subject of this book.

Relativistic effects are of major importance for understan-ding the properties of heavier atoms and molecules.

Fractals and disordered systems have recently become the focus of intense interest in research.

Nonlinear dynamics is now recognized as playing a crucialrole in a wide variety of disciplines.

Dynamics of multibody systems is of great importance in the fields of robotics, biomechanics, spacecraft control, road and rail vehicle design, and dynamics of machinery.

Awareness of the need and potential of supercomputers for scientific and engineering research has grown tremendously in the past few years.

The present monograph is a continuation of Cyvin SJ, Brunvoll J and Cyvin (1991c), a reference to be found in Bibliography.

The presence of freely moving charges gives peculiar properties to electrolyte solutions, such as electric conductance, charge transfer, and junction potentials in electrochemical systems.

It is in general not possible to produce technical products having precisely predefined measures.

There are both a remote and a proximate history in the development of this book.

Radiation is the one agent among all environmental factors which may damage biological systems that is not only easily quantifiable but can also be measured with unsurpassed resolution.

This book focuses on current applications of molecular quantum dynamics.

Fractals play an important role in modeling natural phenomena and engineering processes.

Astrochemistry and Astrobiology is the debut volume in the new series Physical Chemistry in Action.

Kinetic Monte Carlo (kMC) simulations still represent a quite new area of research, with a rapidly growing number of publications.

The Augmented Spherical Wave (ASW) method is one of the most powerful approaches to handle the requirements of finite basis sets in DFT calculations.

Stochastic Energetics by now commonly designates the emerging field that bridges the gap between stochastic dynamical processes and thermodynamics.

Reinvigorated by advances and insights, in particular from the active fields of quantum information and computing, the quantum theory of irreversible processes has recently attracted growing attention.

The Augmented Spherical Wave (ASW) method is one of the most powerful approaches for handling the requirements of finite basis sets in DFT calculations.

Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems.

The problem of designing a cost-efficient network thatsurvives the failure of one or more nodes or edges of thenetwork is critical to modern telecommunicationsengineering.

About ten years ago, V.

A workshop on Singularities, Bifuraction and Dynamics was held at Warwick in July 1989, as part of a year-long symposium on Singularity Theory and its applications.

This book surveys the recent theory of wavelet transforms and its applications in various fields both within mathematics (singular integrals, localization of singularities) and beyond it, in computer vision, the physics of fractals, time-frequency analysis.

The behaviour of many complex materials extends over time- and lengthscales well beyond those that can normally be described using standard molecular dynamics or Monte Carlo simulation techniques.

Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems.

The year 2004 was a remarkable one for the growing ?

Spontaneous pattern formation in nonlinear dissipative systems far from equilibrium is a paradigmatic case of emergent behaviour associated with complex systems.

This collection - the second of a three-volume study - examines the roots of the artistic, literary and cultural renaissance of Sufism from the 12th to the 15th centuries.

This comprehensive study is unique in its chronological breadth, intellectual diversity and historical scope and which demonstrates the central role played by Sufism in Persianate culture in Iran, Central Asia and India

Written by leading experts in this field, this proceedings volume originates from a workshop held in Toulouse on March 1-2, 2023, organized by the ESIM European project (Energy Storage Inside Molecule(s)).