This textbook presents the fundamentals of statistical thermodynamics and electronic structure theory and focuses on introducing the central concepts of thermodynamics and their relation to...
This is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry...
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 Toru?, Poland, in June...
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations. Although either of the fields...
This graduate textbook provides comprehensive information on topological analysis in real space of the electronic structure. Application of the topological tools is becoming routine for...
This book explores recent progress in RNA secondary, tertiary structure prediction, and its application from an expansive point of view. Because of advancements in experimental protocols and...
The properties of chemical, pharmaceutical, and biological compounds depend mainly on their molecular structure, whose determination is of fundamental interest. This book examines and systematizes...
This book presents a unified description of binding equilibrium for a wide variety of systems focusing on acid-base and coordination chemistry, adsorption at interfaces, and electron binding in...
This contributed volume presents chapters integrating experimental and computational advances in materials research and discusses how the potential release of emerging materials would impact the...
This book provides a comprehensive discussion of the Jahn-Teller Effect (JTE), focusing on the boson-fermion interaction. While current research is concerned with measuring and calculating ever...
This book is a brief and accessible popular science text intended for a broad audience and of particular interest also to science students and specialists. Using a minimum of mathematics, a number...
This brief introduces the reader to the topic of superhalogens, a special class of atomic clusters that can potentially mimic the behavior of halogen atoms. It provides an introduction to the...
This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and...
This book proposes a completely unique reaction kinetics theory based on the uncertainty principle of quantum mechanics; the physical viewpoint and mathematical details for the theory construction...
This book presents the latest theoretical studies giving new predictions and interpretations on the quantum correlation in molecular dynamics induced by ultrashort laser pulses. The author...
This graduate textbook provides comprehensive information on topological analysis in real space of the electronic structure. Application of the topological tools is becoming routine for...
This book explores recent progress in RNA secondary, tertiary structure prediction, and its application from an expansive point of view. Because of advancements in experimental protocols and...
Chemistry shapes and creates the disposition of the world's resources and provides novel substances for the welfare and hazard of our civilisation at an exponential rate. Can we model the...
This book provides a comprehensive discussion of the Jahn-Teller Effect (JTE), focusing on the boson-fermion interaction. While current research is concerned with measuring and calculating ever...
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...