Quantum Modeling of Complex Molecular Systems

Chapter 1 Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics

Chapter 2 Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM

Chapter 3 Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics

Chapter 4 Probing Proton Transfer Reactions in Molecular Dynamics—A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models

Chapter 5 Accelerating QM/MM Calculations by Using the Mean Field Approximation

Chapter 6 Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions

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

Chapter 8 Free Energy Gradient Method and Its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution

Chapter 10 Theoretical Studies of the Solvation of Abundant Toxic Mercury Species in Aqueous Media

Chapter 11 Advances in QM/MM Molecular Dynamics Simulations of Chemical Processes at Aqueous Interfaces

Chapter 12 QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems

Chapter 13 The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems

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

Chapter 15 Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods: An Application to Dihydrofolate Reductase

Chapter 16 Multiscale Modelling of In Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles

Chapter 17 Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems