Quantum Modeling of Complex Molecular Systems

<p>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</p>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.<p></p><p></p>