Jean-Louis Rivail; Manuel Ruiz-Lopez; Xavier Assfe Quantum Modeling of Complex Molecular Systems 9783319361420

Варианты приобретения

Цена: 26120.00р.
Кол-во:
Наличие: Поставка под заказ. Есть в наличии на складе поставщика.
Склад Америка: Есть
При оформлении заказа до: 2025-07-28
Ориентировочная дата поставки: Август-начало Сентября
При условии наличия книги у поставщика.

Добавить в корзину

в Мои желания

Автор: Jean-Louis Rivail; Manuel Ruiz-Lopez; Xavier Assfe
Название: Quantum Modeling of Complex Molecular Systems
ISBN: 9783319361420
Издательство: Springer
Классификация:

Атомная и молекулярная физика

Физическая химия

Квантовая и теоретическая химия

Биохимия

Белки

Нанотехнология

ISBN-10: 3319361422
Обложка/Формат: Paperback
Страницы: 523
Вес: 0.81 кг.
Дата издания: 23.08.2016
Серия: Challenges and Advances in Computational Chemistry and Physics
Язык: English
Размер: 234 x 156 x 27
Основная тема: Chemistry
Ссылка на Издательство: Link
Рейтинг:
Поставляется из: Германии
Описание:

Addressing the Issues of Non-Additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics, Noad Gresh, Krystel El Hage, Elodie Goldwaser, Benoit de Courcy, Robin Chaudret, David Perahia, Christophe Narth, Louis Lagardere, Filippo lipparini, Jean-Philippe Piquemal.- Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptative QM/MM, T. Jiang, J.M. Boereboom, C. Michel, P. Fleurat-Lessard, R.E. Bulo.- Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics, Soroosh Pezeshki, Hai Lin.- Probing Proton Transfer Reactions in Molecular Dynamics- A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models, Thomas S. Hofer.- Accelerating QM/MM Calculations by Using the Mean Field Approximation, M. Elena Martнn, M. Luz Sбnchez, Aurora Muсoz-Losa, Ignacio Fdez. Galvбn, Manuel A. Aguilar.- Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions, Hideaki Takahashi, Nobuyuki Matubayasi.- Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics, Benedito J. C. Cabral, K. Coutinho, and S. Canuto.- Free Energy Gradient Method and its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution, Yukichi Kitamura, Norio Ta

kenaka, Yoshiyuki Koyano, Masataka Nagaoka.- Towards an Accurate Model for Halogens in Aqueous Solutions, M. I. Bernal-Uruchurtu, A. Alcaraz Torres, F. A. Batista Romero, R. Hernбndez-Lamoneda.- Theoretical Studies of the Solvation of abundant Toxic Mercury Species in Aqueous Media, Jorge Ivбn Amaro-Estrada and Alejandro Ramнrez-Solнs.- Advances in QM/MM Molecular Dynamics Simulations of Chemical Processes at Aqueous Interfaces, Marilia T. C. Martins-Costa and M. F. Ruiz-Lуpez.- QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems, Benedetta Mennucci.- The Non Empirical Local Self Consistent Field Method. Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems, Jean-Louis Rivail, Antonio Monari, Xavier Assfeld.- Computational Study of the Initial Step in the Reaction Mechanism of Dehaloperoxidase A. Consistent Assignment of the Protonation of Residues at the Active Site and the Movement of the His55 Residue, Fiorentina Bottinelli, Patricia Saenz-Mйndez, Oscar N. Ventura.- Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods. An Application to Dihydrofalate Reductase, J. Javier Ruiz-Pernнa, Vicent Moliner, Iсaki Tuсуn.- Multistate Modelling of In-Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles, Xingchen Liu, Baojing Zhou, Farouq Ahmed, Alexander Tkalych, Akira Miyamoto and Dennis R. Salahub.- Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems, Vincenzo Barone, Enrico Benassi, Ivan Carnimeo.

Quantum Modeling of Complex Molecular Systems, Jean-Louis Rivail; Manuel Ruiz-Lopez; Xavier Assfe