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...

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

Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible ...

Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in thi...

Laser control of chemical dynamics is one of the active research fields in molecular science, brought about by significant advances in laser techno...

This book presents the induced representation method, a powerful technique in quantum mechanics with applications in condensed matter physics. Afte...

This book covers a range of topics in quantum mechanics and molecular dynamics simulation, including computational modeling and machine learning ap...

This book focuses on the multidisciplinary teamwork for the design of key interfaces in fuel cell devices. It covers the fabrication, modelling, an...

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

This volume focuses on target-oriented approximations to drug discovery, including target selection, binding pocket detection, and current uses and...

New materials and manufacturing techniques are emerging with potential to address the challenges associated with the manufacture of pharmaceutical ...

This book describes the bioinformatics research field, from its historical roots to the cutting-edge technologies. Many readers can discover the po...

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...