Quantum & Theoretical Chemistry

Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantu...

This book presents peer-reviewed articles and recent advances on the potential applications of Science and Mathematics for future technologies, fro...

This monograph explores the interdisciplinary applications of information theory, focusing on the concepts of entropy, mutual information, and thei...

The textbook is intended for the undergraduate and postgraduate students of chemistry, biology and medicine. It covers diverse topics of biophysica...

This book provides an up-to-date overview of data driven and evidence-based empirical approaches in the efficient application of chemodescriptors a...

This textbook provides a compendium of numerical methods to assist physics students and researchers in their daily work. It carefully considers err...

This book presents statistical physics methods based on self-consistent field theory for describing the thermodynamic properties of ion-molecular s...

This book discusses major topics and problems in finite element methods. It is targeted to graduate students and researchers in applied mathematics...

This book is a complete resource on pharmacokinetics, pharmacodynamics and pharmacogenomics in clinical practice. It consists of seven chapters tha...

The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials (ENMs) has attract...

This book comprehensively explores the fascinating intersection of deep eutectic solvents (DES) and nanocellulose, focusing specifically on their e...

The book starts with the basics of Quantum Computing, Biocomputing, Quantum Biology, Quantum-DNA Computing, and DNA-Quantum Computing. It also disc...

Concept- and application-oriented - this textbook will set the international standard in coordination chemistry Fits into a gap and complements id...

Novel Treatments of Strong Correlations, Volume 90 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new...

This book shows how to derive the simple and accurate semiclassical methods analytically and its applications to excited-state molecular dynamics a...

Density-functional theory (DFT) is a computational modelling tool used to describe molecules and materials. Different functions are used to determi...

This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems....

This book provides a comprehensive overview of a computationally efficient approach for modelling the phase behaviour of multicomponent alloys from...

Chemical Modelling covers a wide range of disciplines and this Specialist Periodical Report is the first stop for any materials scientist, biochemi...

This book presents Maple solutions to a wide range of problems relevant to chemical engineers and others. Many of these solutions use Maples symbol...

Almost 100 years have passed since Trautz and Lewis put forward their collision theory of molecular processes. Today, knowledge of molecular collis...

Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Wi...

The focus of this excellent textbook is the topic of molecular reaction dynamics. The chapters are all written by internationally recognised resear...

This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Perfor...

Written by two leaders in the field with vast expertise in applied computational organic chemistry, this textbook provides those organic chemists u...

This volume of the Encyclopedia of Complexity and Systems Science Series describes the current state of the analysis of complexity in chemistry fro...

This book presents an essential survey of the state of the art in the application of diverse computational methods to the interpretation, predictio...

The field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst e...

A graduate-level text that examines the semiclassical approach to quantum mechanicsPhysical systems have been traditionally described in terms of e...

Quantum mechanics embraces the behaviour of all known forms of matter, including the atoms and molecules from which we, and all living organisms, a...

The quantum transport theory, which dates back to the time of the Landauer theory in the field of mesoscopic physics, is now expanding its power on...

'Clary's account makes for fascinating reading, not least because of its clear style and copious citation of primary sources and original scientifi...

This textbook is an introduction to Scientific Computing, in which several numerical methods for the computer-based solution of certain classes of ...