Cantitate/Preț
Produs
Total produse
Vezi coșul
Quantum Modeling of Complex Molecular Systems de Jean-Louis Rivail

Quantum Modeling of Complex Molecular Systems: Challenges and Advances in Computational Chemistry and Physics, cartea 21

Editat de Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld
en Limba Engleză Hardback – 28 oct 2015
This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems.
Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.


Citește tot Restrânge

Toate formatele și edițiile

Toate formatele și edițiile Preț Express
Paperback (1) 93651 lei  6-8 săpt.
  Springer International Publishing – 23 aug 2016 93651 lei  6-8 săpt.
Hardback (1) 95133 lei  3-5 săpt.
  Springer International Publishing – 28 oct 2015 95133 lei  3-5 săpt.

Din seria Challenges and Advances in Computational Chemistry and Physics

Preț: 95133 lei

Preț vechi: 116017 lei
-18% Nou

Puncte Express: 1427
Preț estimativ în valută:
18209€ • 19094$ • 15046£

Carte disponibilă

Livrare economică 08-22 ianuarie 25

 Adaugă în coș

Wish list
Gift list
Am citit!
Adaugă în listă
Preluare comenzi: 021 569.72.76

Specificații

ISBN-13: 9783319216256
ISBN-10: 3319216252
Pagini: 523
Ilustrații: IX, 523 p.
Dimensiuni: 155 x 235 x 34 mm
Greutate: 1.18 kg
Ediția:1st ed. 2015
Editura: Springer International Publishing
Colecția Springer
Seria Challenges and Advances in Computational Chemistry and Physics

Locul publicării:Cham, Switzerland

Public țintă

Research

Cuprins

Adressing the Issues of Non-Additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics.- Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptative QM/MM.- Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics.- Probing Proton Transfer Reactions in Molecular Dynamics- A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models.- Accelerating QM/MM Calculations by Using the Mean Field Approximation.- Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions.- Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics.- Free Energy Gradient Method and its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution.- Towards an Accurate Model for Halogens in Aqueous Solutions.- Theoretical Studies of the Solvation of abundant Toxic Mercury Species in Aqueous Media.- Advances in QM/MM Molecular Dynamics Simulations of Chemical Processes at Aqueous Interfaces.- QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems.- The Non Empirical Local Self Consistent Field Method. Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems.- Computational Study of the Initial Step in the Reaction Mechanism of Dehaloperoxidase A. Co
nsistent Assignment of the Protonation of Residues at the Active Site and the Movement of the His55 Residue.- Exploring Chemical Reactivity in Enzyme Catalyzed Processes Unsing QM/MM Methods. An Application to Dihydrofalate Reductase.- Multistate Modelling of In-Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles.- Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems.

Notă biografică

Present status: Emeritus Professor of Theoretical Chemistry, University of Lorraine (Nancy Campus).
Research field: Theoretical modeling of complex molecular systems. Publications (more than 200).

Textul de pe ultima copertă

This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems.
Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.



Caracteristici

Edited by a well known academic of international distinction Introduces new insights into structure/activity relationships Includes state-of-the-art molecular modelling studies of very large systems Includes supplementary material: sn.pub/extras