Quantum Chemistry and Dynamics of Excited States: Methods and Applications, Leticia Gonzalez, Roland Lindh
Автор: A. Pullman; N. Goldblum Название: Excited States in Organic Chemistry and Biochemistry ISBN: 9027708533 ISBN-13(EAN): 9789027708533 Издательство: Springer Рейтинг: Цена: 30039.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Proceedings of the 10th Jerusalem Symposium on Quantum Chemistry and Biochemistry held in Jerusalem, Israel, March 28-31, 1977
Автор: Nicolas Ferr?; Michael Filatov; Miquel Huix-Rotlla Название: Density-Functional Methods for Excited States ISBN: 3319220802 ISBN-13(EAN): 9783319220802 Издательство: Springer Рейтинг: Цена: 39130.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Current status and recent developments in linear response TD-DFT.- Density matrix functional theory (DMFT) and linear response time-dependent DMFT (TD-DMFT) for excited states.- Ensemble DFT for strongly correlated molecules and excited states.- Dynamical processes in open quantum systems from a TD-DFT perspective.- Computational Molecular Spectroscopy with TD-DFT.- Non-linear response and multi-dimensional spectroscopy using time-dependent DFT.- Absorption spectroscopy, emissive properties and ultra-fast intersystem crossing processes in transition metal complexes: TD-DFT and Spin-Orbit Coupling.- Excitons and extended systems in TD-DFT.- Conical intersections with DFT methods.- Multi-scale modeling of photochemistry with TD-DFT.- Semi-classical surface-hopping dynamics using potential energy surfaces from time-dependent DFT calculations.
Описание: This book describes the investigation of an unknown steric effect in the reaction between a vibrationally excited methane molecule colliding with the surface of the nickel crystal, a discovery which could lead to improvements in commercial hydrogen production.
Автор: Fabien Gatti; Benjamin Lasorne; Hans-Dieter Meyer; Название: Applications of Quantum Dynamics in Chemistry ISBN: 3319539213 ISBN-13(EAN): 9783319539218 Издательство: Springer Рейтинг: Цена: 16769.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations.
Автор: Nicolas Ferr?; Michael Filatov; Miquel Huix-Rotlla Название: Density-Functional Methods for Excited States ISBN: 3319387243 ISBN-13(EAN): 9783319387246 Издательство: Springer Рейтинг: Цена: 28732.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Current status and recent developments in linear response TD-DFT.- Density matrix functional theory (DMFT) and linear response time-dependent DMFT (TD-DMFT) for excited states.- Ensemble DFT for strongly correlated molecules and excited states.- Dynamical processes in open quantum systems from a TD-DFT perspective.- Computational Molecular Spectroscopy with TD-DFT.- Non-linear response and multi-dimensional spectroscopy using time-dependent DFT.- Absorption spectroscopy, emissive properties and ultra-fast intersystem crossing processes in transition metal complexes: TD-DFT and Spin-Orbit Coupling.- Excitons and extended systems in TD-DFT.- Conical intersections with DFT methods.- Multi-scale modeling of photochemistry with TD-DFT.- Semi-classical surface-hopping dynamics using potential energy surfaces from time-dependent DFT calculations.
Описание: Dissertation Discovery Company and University of Florida are dedicated to making scholarly works more discoverable and accessible throughout the world. This dissertation, "Coupled-cluster Based Methods for Excited State Energies and Gradients" by Steven Ray Gwaltney, was obtained from University of Florida and is being sold with permission from the author. A digital copy of this work may also be found in the university's institutional repository, IR@UF. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation.
Автор: Robb Michael A. Название: Theoretical Chemistry for Electronic Excited States ISBN: 1782628649 ISBN-13(EAN): 9781782628644 Издательство: Royal Society of Chemistry Рейтинг: Цена: 31469.00 р. Наличие на складе: Поставка под заказ.
Описание: This reference is ideal for both theorists and experimentalists working in theoretical chemistry, electronic structure and molecular dynamics
Автор: J. F?nfschilling Название: Relaxation Processes in Molecular Excited States ISBN: 9401068763 ISBN-13(EAN): 9789401068765 Издательство: Springer Рейтинг: Цена: 12157.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Relaxation phenomena of excited molecular states are abundant in all nature. Even in these seemingly simple systems of isolated guest molecules in a single crystal host, the relaxation phenomena are quite involved and a very thorough investigation is necessary to find the key relaxation processes.
Описание: This edited, multi-author volume contains selected, peer-reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in Vancouver, Canada, in July 2016.
Автор: Maria Emilova Velinova Название: Ab Initio Calculations: Methods and Applications ISBN: 1773610872 ISBN-13(EAN): 9781773610870 Издательство: Mare Nostrum (Eurospan) Рейтинг: Цена: 23285.00 р. Наличие на складе: Нет в наличии.
Описание: Provides an overview of the most used ab initio quantum methods and their applications in different fields. Ab initio calculations offer results and details that are not obtainable from experimental data and a degree of assurance which is not accessible with the empirical methods. The methods Hartree-Fock, Moller-Plesset Perturbation theory and Coupled Cluster theory are discussed.
Название: Methods and applications of crystal structure prediction ISBN: 1788011708 ISBN-13(EAN): 9781788011709 Издательство: Royal Society of Chemistry Рейтинг: Цена: 35904.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.
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