Quantum and theoretical chemistry

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

This brief introduces readers to an alternative thermochemical reference system that makes it possible to use the heats of formation of organic compounds to deduce the energies that depend entirely on their structures, and which provides calculated values for most of the characteristic structures appearing in organic molecules.

This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences.

This book is a collection of problems that are intended to aid students in graduate and undergraduate courses in Classical and Quantum Physics.

Here, for the first time in English, is Franz Brentano's The Teaching of Jesus, a compendium of texts Brentano assembled for publication shortly before his death that constitute a frank, public settling of accounts with the Christian religion.

This book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics.

This edited, multi-author volume contains selected, peer-reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in Vancouver, Canada, in July 2016.

Absolute concepts of time and energy are integral to standard thermal physics, but background independent systems are devoid of them.

This book reviews the most significant developments in quantum methodology applied to a broad variety of problems in chemistry, physics, and biology.

This brief explains the theory of the interaction-induced electrical properties of van der Waals complexes.

This book addresses the nature of the chemical bond in inorganic and coordination compounds.

This book presents recent research on Advanced Computing in Industrial Mathematics, which is one of the most prominent interdisciplinary areas and combines mathematics, computer science, scientific computations, engineering, physics, chemistry, medicine, etc.

This book is a marked departure from typical introductory geochemistry books available: It provides a simple, straightforward, applied, and down-to-earth no-nonsense introduction to geochemistry.

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

This book is designed to serve as a textbook for core courses offered to postgraduate students enrolled in chemistry.

This brief provides an overview of theoretical research in organic ferromagnetic material design using quantum chemical approaches based on molecular orbital theory from primary Huckel to ab initio levels of theory.

This brief explains in detail fundamental concepts in acoustic cavitation and bubble dynamics, and describes derivations of the fundamental equations of bubble dynamics in order to support those readers just beginning research in this field.

This book uses experimental and computational methods to rationalize and predict for the first time the relative impact sensitivities of a range of energetic materials.

This textbook presents a concise comparison of catalytic and biocatalytic systems outlining their catalytic properties and peculiarities.

This thesis makes significant advances to the understanding of bottlebrush polymers.

The field of atomic clusters continues to attract great interest amongst physicists and chemists alike.

This book describes a unique combination of quantum chemical methods for calculating the basic physical properties of luminescent materials, or phosphors.

Proteins are exposed to various interfacial stresses during drug product development.

This thesis presents significant advances in the imaging and theory of the ultrafast dynamics of surface plasmon polariton fields.

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 explores the potential of quantum crystallography.

This volume consists of four chapters that cover a structurally diverse range of naturally occurring compounds.

This book covers basic and advanced aspects in the field of Topological Matter.

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

This volume presents new methodologies and rationalizes existing methods that are used in the design of multi-shell polyhedral clusters.

This book presents a comprehensive overview of the fundamental concept, design, working protocols, and diverse photo-chemicals aspects of different solar cell systems with promising prospects, using computational and experimental techniques.

The first book in the newly created book series, Computer-Aided Drug Discovery and Design, focuses on the computational aspects of early drug discovery, drug target identification, and validation.

This monograph focuses on the mathematical and numerical analysis of simplicial partitions and the finite element method.

The thesis provides the necessary experimental and analytical tools to unambiguously observe the atomically resolved chemical reactions.

This book explores how nuclear magnetic resonance (NMR) spectroscopy may be used for spatial structural elucidation of novel compounds from fungal and synthetic sources.

This book provides an introduction to many-body methods for applications in quantum chemistry.

This book is intended as an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration.

Die Theoretische Chemie hat eine zweihundert Jahre alte Tradition in der Chemie.

Daniel Püschner stellt sowohl grundlegende Methoden der Computerchemie als auch heute genutzte moderne Methoden wie Coupled Cluster und die Dichtefunktionaltheorie vor.

Dieses Buch ermöglicht auf anschauliche und leicht verständliche Weise einen Einstieg in die Chemie.

The concept of a chemical bond evolved from a variety of experimental observations.

This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials.

Complexity occurs in biological and synthetic systems alike.

This study guide aims at explaining theoretical concepts encountered by practitioners applying theory to molecular science.

This book presents the physicochemical properties and structure of high-alumina slag in the ironmaking process.

This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018).

This book covers intentional design aspects for combinations of drugs, single-molecule hybrids with potential or actual multiple actions, pro-drugs which could yield multiple activity outcomes, and future possibilities.

This book focuses on chemical reactions and processing under extreme conditions-how materials react with highly concentrated active species and/or in a very confined high-temperature and high-pressure volume.

This unique volume offers a clear perspective of the relevant methodology relating to the chemical theory of the next generation beyond the Born-Oppenheimer paradigm.