Recent Computational Techniques in De Novo Drug Design gives a thorough overview of modern computational methods used to discover new chemical compounds. The book looks at how fragment-based design, evolutionary algorithms, free-energy-guided optim...Loe edasi...
This textbook offers a rigorous, self-contained introduction to quantum many-body theory, developed from lecture notes at the University of Naples Federico II. Worked examples, solved exercises, and detailed derivations are woven throughout, guiding...Loe edasi...
This book, the second volume of a two-part monograph, consists mainly of State- and Property-Specific Approach (SPSA) formulations for the efficient calculation of properties and of phenomena in N-electron atoms and molecules. Its bulk deals with...Loe edasi...
This book, the first volume of a two-part monograph, is centered on key background fundamentals and results, and on the description of the State- and Property-Specific Approach (SPSA) to the construction and implementation of efficacious methods...Loe edasi...
This book presents basic numerical methods and applies them to a large variety of physical models in multiple computer experiments. Authored by a distinguished expert in the field, it combines rigorous theoretical insights with a wealth of practic...Loe edasi...
Enhanced Sampling Methods for Molecular Dynamics: Algorithms, Implementations, and Applications provides a single introductory resource for understanding enhanced sampling techniques for molecular dynamics studies of equilibrium and kinetics,...Loe edasi...
This book serves as a concise and modern guide on computational materials science that meticulously revitalizes classical concepts, theories, and models through a contemporary lens and equally importantly, integrates cutting-edge advancements into a...Loe edasi...
(Ilmumisaeg: 30-Mar-2026, Paperback / softback, Kirjastus: De Gruyter, ISBN-13: 9783111610085)
The mathematical structure of gauge theory is a union of many modern algebraic concepts. The book provides the background to understand gauge theory and use it in computational chemistry. It introduces two powerful methods used in modern computation...Loe edasi...
(Ilmumisaeg: 14-Mar-2026, Hardback, Kirjastus: Springer International Publishing AG, ISBN-13: 9783319729312)
This textbook is relevant to BSc/MSc students interested in mathematical modeling and simulation. It brings together analysis, calculus and numerical methods presented in a single coherent volume. Particular attention is given to engineering mat...Loe edasi...
This book compiles the notes from a course in many-body physics, presented for nearly 20 years to graduate students at the University of Salento held by the author. It is intended for students already familiar with basic non-relativistic quantum m...Loe edasi...
This book explores how machine learning is transforming nanomedicine, with a focus on the rational design of lipid nanoparticles (LNPs) for mRNA-based therapies. Moving beyond traditional, labor-intensive workflows, it highlights AI-driven methods...Loe edasi...
Computational Chemistry for Experimentalists: A Nonspecialists Guide to Practical and Predictive Simulations empowers chemists—especially those at emerging institutions or in small and medium enterprises—by transforming foundational chemical...Loe edasi...
Hungarian Quantum Chemistry: Part A – Early and Recent History, Volume 93 in the Advances in Quantum Chemistry series, highlights the historical and contemporary contributions of scientists to the field of molecular electronic structure...Loe edasi...
This contributed volume focuses on computational methods and strategies employed in drug design, specifically targeting protein-protein interactions (PPIs). It provides a comprehensive overview of the basic principles of PPIs, computational techni...Loe edasi...
This book offers a unique “learn-by-tutorial” approach for ab initio quantum Monte Carlo (QMC) electronic state calculations. The ab initio QMC method is a representative “Beyond DFT” technique...Loe edasi...
This book progresses from classical models to modern theory, offering rigorous mathematical treatment with clear physical interpretations. Covering particle systems, spectroscopy, and chemical bonding, it provides essential knowledge for advanced...Loe edasi...
In Molecular and Computational Modeling of Cardiac Function, a group of prominent professors and researchers explain the fundamental concepts of molecular modeling and illustrate the biomedical applications. The book covers the following topics: ...Loe edasi...
(Ilmumisaeg: 19-Dec-2025, Hardback, Kirjastus: Royal Society of Chemistry, ISBN-13: 9781837674510)
This book explores dynamically crosslinked polymer networks, including vitrimers, focusing on their tuneable properties and applications. Bridging theory and experiment, this book is an essential reference for researchers and a valuable resource f...Loe edasi...
This monograph explores the interdisciplinary applications of information theory, focusing on the concepts of entropy, mutual information, and their implications in various fields. It explains the fundamental differences between entropy and Shannons...Loe edasi...
