Quantum & Theoretical Chemistry

This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechani...

This thesis addresses deep questions that cut to the physical and informational essence of central chemical quantities such as transition paths and...

This advanced textbook on theoretical chemistry includes all the fundamental concepts and theoretical approaches to be used when modelling a chemic...

The research and development process in modern drug discovery and development is a complex and challenging task. Using traditional biological test ...

Quantum Chemistry provides a coherent and structured approach in introducing the concept of 'quantum' to the students of quantum mechanics. An atte...

The computer-aided drug design research field comprises several different knowledge areas, and often, researchers are only familiar or experienced ...

This book presents a unified description of binding equilibrium for a wide variety of systems focusing on acid-base and coordination chemistry, ads...

This contributed volume presents chapters integrating experimental and computational advances in materials research and discusses how the potential...

In Molecular and Computational Modeling of Cardiac Function, a group of prominent professors and researchers explain the fundamental concepts of mo...

This book introduces a comprehensive framework tailored for dissecting complex systems across diverse disciplines. What defines a complex system? H...

This edited volume collects nine surveys that present the state-of-the-art in modeling, qualitative analysis, and simulation of active particles, f...

The third edition of this book has been updated so that both advanced physics and advanced chemistry can be overviewed from a modern mathematical p...

This work points out which important part symmetry of molecules and the breaking of symmetry im molecular systems plays in chemical reactions. Afte...

Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in c...

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density ...

This book comprehensively covers all the core bioinformatics topics and includes practical examples completed using the MATLAB bioinformatics and m...

Computational methods and understanding computational models are important in modern drug discovery. The books focus on computational approaches th...

Metal-organic frameworks (MOF) based materials are used for functional applications due to their large surface area, high porosity, tunable structu...

Quantum theory and computational chemistry have become integral to the fields of chemistry, chemical engineering, and materials chemistry. Concepts...

This book systematically describes the latest research in low-temperature selective catalytic reduction catalysts, providing a theoretical basis an...

This book systematically describes the latest research in low-temperature selective catalytic reduction catalysts, providing a theoretical basis an...

This book highlights the environmental applications of plant-mediated carbon quantum dots, i.e., detection of heavy metals, sensing of toxic organi...

Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecul...