Computational chemistry

Modeling Chemical Systems using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems.

"e;Molecular Materials with Specific Interactions: Modeling and Design"e; has a very interdisciplinary character and is intended to provide basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering.

It is with great pleasure that I present this third volume of the series "e;Advanced Applications in Pattern Recognition.

This book introduces the innovatively advanced crystalline metal oxide catalysts that have multi-catalytic functions on the basis of spatially placed elements in crystal structure.

This textbook covers the scientific basics of molecular bioengineering, a new field where technology meets biology and chemistry, and the fundamental knowledge required for students to understand molecular mechanisms beyond biological phenomena.

This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer.

Computational Studies of RNA and DNA includes, in an integrated way, modern computational studies of nucleic acids, ranging from advanced electronic structure quantum chemical calculations through explicit solvent molecular dynamics (MD) simulations up to mesoscopic modelling, with the main focus given to the MD field.

This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Torun, Poland, in June 2022.

Intercalation Chemistry introduces the specialist reader to the breadth of intercalation chemistry and the newcomer to the diverse research opportunities and challenges available in synthetic and reaction chemistry and also in the controlled modification of physical properties.

Bettina Basel presents experimental conditions which allow to extract the three-spin contribution precisely from experimental multi-spin double electron-electron resonance (DEER) signals.

Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.

This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets.

Polymer Sequence Determination: Carbon-13 NMR Method covers the principles, practice, and application of 13C NMR to polymer structure determination.

This monograph describes the new quantum theory called the weakest bound electron theory (WBE theory) proposed by Prof.

This volume addresses a number of topological themes of direct relevance to chemists.

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

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

Dieses umfangreiche Chemie Buch bietet eine strukturierte Einführung in die wichtigsten Bereiche der Chemie und eignet sich sowohl für Studienanfänger als auch fortgeschrittene Lernende.

Chemistry can be both fun and challenging if you are using the right learning materials.

In this reference book, we're going to discuss the alkali metals, the alkaline Earth metals and the transition metals.

In this reference book, we're going to discuss the alkali metals, the alkaline Earth metals and the transition metals.

Is chemistry too difficult to understand?

Is chemistry too difficult to understand?

Science can be tough but that doesn't mean it can't be made fun for kids to understand.

Science can be tough but that doesn't mean it can't be made fun for kids to understand.