This book shows how to derive the simple and accurate semiclassical methods analytically and its applications to excited-state molecular dynamics and spectroscopy simulation with and without classical trajectories. It consists of eight chapters demon...Daugiau...
This book shows how to derive the simple and accurate semiclassical methods analytically and its applications to excited-state molecular dynamics and spectroscopy simulation with and without classical trajectories. It consists of eight chapters demon...Daugiau...
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 environment. With increasing populations, there is a gr...Daugiau...
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 environment. With increasing populations, there is a gr...Daugiau...
Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation. This book presents recent machine learning applic...Daugiau...
Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation. This book presents recent machine learning applic...Daugiau...
This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomag...Daugiau...
This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomag...Daugiau...
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 most advanced techniques, theories, protocols, databas...Daugiau...
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 most advanced techniques, theories, protocols, databas...Daugiau...
This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure. In contrast to traditional SMILES, quasi-...Daugiau...
This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure. In contrast to traditional SMILES, quasi-...Daugiau...
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, using computational and experimental techniques. It prese...Daugiau...
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, using computational and experimental techniques. It prese...Daugiau...
This book, a consecutive contribution to the series Challenges and Advances in Computational Chemistry and Physics, focuses on understanding the photoinduced processes in biological systems. Understanding and fine control of light fate in molecules i...Daugiau...
This book, a consecutive contribution to the series Challenges and Advances in Computational Chemistry and Physics, focuses on understanding the photoinduced processes in biological systems. Understanding and fine control of light fate in molecules i...Daugiau...
This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making. The authors from various governm...Daugiau...
This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making. The authors from various governm...Daugiau...
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challeng...Daugiau...
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challeng...Daugiau...
