Quantum and theoretical chemistry

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.

The Handbook of Materials Modeling, 2nd edition is a six-volume major reference serving a steadily growing community at the intersection of two mainstreams of global research: computational science and materials science and technology.

This book explains key concepts in theoretical chemistry and explores practical applications in structural chemistry.

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 handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book.

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

This book provides a comprehensive overview of modern computer-based techniques for analyzing the structure, properties and dynamics of biomolecules and biomolecular processes.

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 role the Handbook of Computational Chemistry is threefold.

The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry.

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 is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.

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.

This book highlights a comprehensive introduction to the fundamental statistical mechanics underneath the inner workings of neural networks.

This book is intended for theoretical and experimental researchers who are interested in ferroelectrics and advanced memory.

This volume contains contributions which are largely focused on strong coupling gauge theories and the search of theories beyond the standard model, as well as new aspects in hot and dense QCD - particularly in view of the LHC experiments and the lattice studies of conformal fixed point.

This detailed book provides an overview of various classes of computational techniques, including machine learning techniques, commonly used for evaluating kinetic parameters of biological systems.

In The New Book, poet and theologian Jonathan Bratt Carle explores the significance of Christian mysticism as it pertains to belief in a Divine Being and the aspects of human awareness which transcend time and space.

This first-ever English translation of Nur Baba - a classic of modern Turkish literature written by Yakup Kadri Karaosmanoglu - offers a unique window into Sufi lodges, social dilemmas, and intellectual life in early twentieth-century Istanbul.

This first-ever English translation of Nur Baba - a classic of modern Turkish literature written by Yakup Kadri Karaosmanoglu - offers a unique window into Sufi lodges, social dilemmas, and intellectual life in early twentieth-century Istanbul.

In Visionary Women, influential feminist theologian Rosemary Radford Ruether glimpses into the souls of three medieval mystics.

Was haben wir im Kaliyuga zu erwarten?

• Basándose en la sabiduría ancestral griega y egipcia, explica las Siete Leyes del Universo y cómo identificar qué deseos se alinean con tu propósito superior.

In Visionary Women, influential feminist theologian Rosemary Radford Ruether glimpses into the souls of three medieval mystics.

This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on explosives and propellants.