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Quantum Modeling of Complex Molecular Systems

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Cover of 'Quantum Modeling of Complex Molecular Systems'

Table of Contents

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    Book Overview
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    Chapter 1 Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics
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    Chapter 2 Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM
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    Chapter 3 Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics
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    Chapter 4 Probing Proton Transfer Reactions in Molecular Dynamics—A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models
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    Chapter 5 Accelerating QM/MM Calculations by Using the Mean Field Approximation
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    Chapter 6 Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions
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    Chapter 7 Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics
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    Chapter 8 Free Energy Gradient Method and Its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution
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    Chapter 9 Towards an Accurate Model for Halogens in Aqueous Solutions
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    Chapter 10 Theoretical Studies of the Solvation of Abundant Toxic Mercury Species in Aqueous Media
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    Chapter 11 Advances in QM/MM Molecular Dynamics Simulations of Chemical Processes at Aqueous Interfaces
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    Chapter 12 QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems
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    Chapter 13 The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems
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    Chapter 14 Computational Study of the Initial Step in the Mechanism of Dehaloperoxidase A: Determination of the Protonation Scheme at the Active Site and the Movement of the His55 Residue
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    Chapter 15 Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods: An Application to Dihydrofolate Reductase
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    Chapter 16 Multiscale Modelling of In Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles
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    Chapter 17 Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems
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Title
Quantum Modeling of Complex Molecular Systems
Published by
Springer International Publishing, January 2015
DOI 10.1007/978-3-319-21626-3
ISBNs
978-3-31-921625-6, 978-3-31-921626-3
Editors

Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld

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X Demographics

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Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 35 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Brazil 1 3%
Unknown 34 97%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 9 26%
Researcher 6 17%
Student > Doctoral Student 4 11%
Student > Bachelor 3 9%
Student > Postgraduate 2 6%
Other 6 17%
Unknown 5 14%
Readers by discipline Count As %
Chemistry 18 51%
Physics and Astronomy 3 9%
Chemical Engineering 1 3%
Agricultural and Biological Sciences 1 3%
Biochemistry, Genetics and Molecular Biology 1 3%
Other 2 6%
Unknown 9 26%