Large-Scale Molecular Systems, Werner Gans; Alexander Blumen; Anton Amann
Автор: Xiaohua Lu; Ying Hu Название: Molecular Thermodynamics of Complex Systems ISBN: 3642088635 ISBN-13(EAN): 9783642088636 Издательство: Springer Рейтинг: Цена: 45979.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: In Molecular Thermodynamics of Complex Systems, the chapter authors critically examine not only the current state of the art in chemical research into structure and bonding, but also look at the direction the subject might take as it develops in future years.
Автор: George Floudas; Marian Paluch; Andrzej Grzybowski; Название: Molecular Dynamics of Glass-Forming Systems ISBN: 3642266274 ISBN-13(EAN): 9783642266270 Издательство: Springer Рейтинг: Цена: 32651.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book reviews the effects of pressure on the dynamics of a variety of glass-forming systems, offering a detailed discussion of the thermodynamics of these systems and their relation to chemical specificity as well as present and potential applications.
Автор: Davydov Название: Solitons in Molecular Systems ISBN: 940173027X ISBN-13(EAN): 9789401730273 Издательство: Springer Рейтинг: Цена: 15672.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Further, the kind and level of sophistication of mathematics applied in various sciences has changed drastically in recent years: measure theory is used (non-trivially) in regional and theoretical economics; the Minkowsky lemma, coding theory and the structure of water meet one another in packing and covering theory;
Автор: Saburo Nagakura Название: From Molecules to Molecular Systems ISBN: 4431668705 ISBN-13(EAN): 9784431668701 Издательство: Springer Рейтинг: Цена: 13060.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Molecular systems are assemblies of molecules designed to possess special qualities and desired functionality.
Автор: Lev N. Lupichev; Alexander V. Savin; Vasiliy N. Ka Название: Synergetics of Molecular Systems ISBN: 3319381865 ISBN-13(EAN): 9783319381862 Издательство: Springer Рейтинг: Цена: 13059.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Автор: Sapse, Anne-Marie Название: Molecular Orbital Calculations for Biological Systems (Hardback) ISBN: 0195098730 ISBN-13(EAN): 9780195098730 Издательство: Oxford Academ Рейтинг: Цена: 11088.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This is a guide for the growing number of researchers in organic chemistry, biochemistry and molecular biology who would like to augment their experiments with theoretical calculations. The book teaches the use of quantum chemical computer programs while side-stepping the complex mathematics.
Автор: Piotr Piecuch; Jean Maruani; Gerardo Delgado-Barri Название: Advances in the Theory of Atomic and Molecular Systems ISBN: 9048125952 ISBN-13(EAN): 9789048125951 Издательство: Springer Рейтинг: Цена: 32652.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Describes the progress in important areas of the theory of atomic, molecular, and condensed matter systems of interest to a wide spectrum of theoretical and computational chemists and physicists. This book includes such topics as QED Many Body Pertubation Theory, electronic structure calculations, and nuclear-electronic orbital approach.
Автор: Jean-Louis Rivail; Manuel Ruiz-Lopez; Xavier Assfe Название: Quantum Modeling of Complex Molecular Systems ISBN: 3319361422 ISBN-13(EAN): 9783319361420 Издательство: Springer Рейтинг: Цена: 26120.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
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.
Автор: David A. Micha; Irene Burghardt Название: Quantum Dynamics of Complex Molecular Systems ISBN: 364243617X ISBN-13(EAN): 9783642436178 Издательство: Springer Рейтинг: Цена: 22201.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Quantum phenomena are ubiquitous in complex molecular systems - as revealed by many experimental observations based upon ultrafast spectroscopic techniques - and yet remain a challenge for theoretical analysis.
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