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RECENT PUBLICATIONS

• Towards Understanding Proton Affinity and Gas-Phase Basicity with Density Functional Reactivity Theory (Chem. Phys. Lett. 2012).
• Construction of Cyclopentanol Derivatives via Three-Component Coupling of Silyl Glyoxylates, Acetylides, and Nitroalkenes, Org. Lett. 2012) .
• Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-based Pose Scoring and Physical Force Field-based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening, (J. Chem. Inf. Model. 2012).
• Modeling Molecular Acidity with Electronic Properties and Hammett Constants for Substituted Benzoic Acids (J. Phys. Chem. A, 2011).
• Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR datasets (J. Chem. Inf. Model. 2011).
• Spanning Set of Silica Cluster Isomer Topologies from QTAIM (J. Phys. Chem. A 2011).
• Density Functional Reactivity Theory Characterizing Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions (J. Phys. Chem. A 2011).
• A hetero-dimer model for concerted action of vitamin K carboxylase and vitamin K reductase in vitamin K cycle, (J. Theor. Biol. 2011).
• Regioselectivity of catechol O-methyltransferase confers enhancement of catalytic activity (Chem. Phys. Lett. 2011) .
• Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) complexes (Phys. Chem. Chem. Phys. 2011).
• Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane (J. Phys. Chem. A 2011).
• Fluorinated Benzothiadiazole as a Structural Unit for a Polymer Solar Cell (Angew. Chem. Int. Ed. 2011).
• Origin of anomeric effect: A density functional steric analysis (J. Chem. Phys. 2011).
• Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule (J. Phys. Chem. A 2011).
• Stability conditions for density functional reactivity theory: An interpretation of the total local hardness (Phys. Chem. Chem. Phys. 2011)
• Thermal rearrangement of substituted difluoro(methylene)cyclopropane, (J. Fluorine Chem.2011) .
• Luminescence Properties and Mechanisms of Binuclear Cadmium Complex and Its Derivatives: A Computational Chemistry Study (J. Nat. Sci. Hunan Normal Univ. 2010).
• A Tale of Current and Voltage: Interplay of Band Gap and Energy Levels of Conjugated Polymers in Bulk Heterojunction Solar Cells (Macromolecules 2010).
• Density Functional Steric Analysis of Linear and Branched Alkanes, (J. Phys. Chem. A 2010).
• Quantifying Steric Effect with Experimental Electron Density (J. Chem. Phys. 2010).
• Structure, Spectroscopy and Reactivity Properties of Helically Chiral Metal(II) Bisdipyrrin Complexes (Acta Phys. -Chim. Sin. 2010).
• Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin (J. Phys. Chem. A 2010).
• Quantum Chemical Study of the Mechanism of Action of Vitamin K Carboxylase in Solvent (Int. J. Quantum Chem. 2010).
• Electrophilic Reaction of Ag(III) N-Confused Porphyrin with Alcohols (J. Org. Chem. 2010).
• Steric, Quantum, and Electrostatic Effects on SN2 Reaction Barriers in Gas Phase (J. Phys. Chem. A 2010).
• Effectively Leveraging Solar Energy through Persistent Dual Red Phosphorescence: Preparation, Characterization, and Density Functional Theory Study of Ca2Zn4Ti16O38:Pr3+ (J. Phys. Chem. C 2010).
• Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom (J. Chem. Theor. Comp. 2010).
• Donor-Acceptor Polymers Incorporating Alkylated Dithienylbenzothiadiazole for Bulk Heterojunction Solar Cells: Pronounced Effect of Positioning Alkyl Chains (Macromolecules 2010).
• Conjugated Polymer Based on Polycyclic Aromatics for Bulk Heterojunction Organic Solar Cells: A Case Study of Quadrathienonaphthalene Polymers with 2% Efficiency (Adv. Funct. Mater. 2010).
• Molecular motion and mobility in an organic single crystal: Raman study and model (Phys. Rev. B 2009).
• Molecular acidity: A quantitative conceptual density functional theory description (J. Chem. Phys. 2009).
• Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory (Chem. Phys. Lett. 2009).
• Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory (J. Chem. Phys. 2009).
• Toward Understanding Metal-Binding Specificity of Porphyrin: A Conceptual Density Functional Theory Study(J. Phys. Chem. B 2009).
• Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices (J. Phys. Chem. A 2009).
• Conjugated Polymers Based on Benzo[2,1-b:3,4-b']dithiophene with Low-Lying Highest Occupied Molecular Orbital Energy Levels for Organic Photovoltaics (ACS Appl. Mater. Interfaces 2009).
• Multiscale approaches for studying energy transduction in dynein (Phys. Chem. Chem. Phys. 2009)
• Structure, Spectroscopy, and Reactivity Properties ofMelamine Metal(II) Complexes (Acta Phys. Chim. Sin. 2009)
• Mechanism and Influence of Acid in Hydrogenation of Ketones by eta-6-Arene/N-Tosylethylenediamine Ruthenium(II) (Organometall. 2009).
• Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals(J. Phys. Chem. A 2009)
• Enhancing Solar Energy Conversion Efficiency: A Tunable Dual-Excitation Dual-Emission Phosphors and Time-Dependent Density Functional Theory Study (J. Phys. Chem. C 2009).
• Steric Effect: Partitioning in Atomic and Functional Group Contributions (J. Phys. Chem. A 2009)
• Impact of Cyanoethy Groups on Structure and Spectroscopy of a Few Aromatic Amines (Acta Phys. Chim. Sin. 2009).
• Electrophilicity, Chapter 13, Theory of Chemical Reactivity (2009)
• Conceptual Density Functional Theory and Some Recent Developments (Acta Phys. Chim. Sin. 2009).
• Crystallization Force - A Density Functional Theory Concept for Revealing Intermolecular Interactions and Molecular Packing in Organic Crystals (Chem. Euro. J. 2009).
• Understanding the role of water in promoting E-isomer production and photochromism of solid schiff base: A DFT and TD-DFT study, J. Theor. Comp. Chem. (2008).
• Molecules Immobilization in Titania Nanotubes: A Solid-State NMR and Computational Chemistry Study (J. Phys. Chem C 2008).
• Impact of Lewis Acids on Diels-Alder Reaction Reactivity: A Conceptual Density Functional Theory Study (J. Phys. Chem. A 2008).
• Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle (J. Chem. Phys. 2008).
• Nature of Asynchronous Hydrogen Transfer in Ketone Hydrogenation Catalyzed by Ru Complex (J. Phys. Chem. C 2008).
• Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane and n-Butane (J. Phys. Chem. A 2008)
• Structure, Spectroscopy, and Reactivity Properties of Porphyrin Pincers: A Conceptual DFT and TD-DFT Study (J. Phys. Chem. A 2008)
• Local wave-vector, Shannon and Fisher information (Phys. Lett. A 2008)
• Binuclear manganese(II) complexes in biological systems (Mol. Phys. 2007)
• Atomic Correlation Energy from the Electron Density at the Nucleus, (J. Phys. Chem. A 2007)
• Development, Mechanism, and Scope of the Palladium-Catalyzed Enantioselective Allene Diboration, J. Am. Chem. Soc. (2007)
• Steric effect: A quantitative description from density functional theory (J. Chem. Phys. 2007)
• Evidence of low intermolecular coupling in rubrene single crystals by Raman Scattering (J. Phys. Condens. Matter 2007)
• On the relationship between densities of Shannon entropy and Fisher information for atoms and molecules (J. Chem. Phys. 2007)
• Structural and Dynamic Properties of (SiO2)6 Silica Nanostructures: A Quantum Molecular Dynamics Study (J. Phys. Chem. A 2007)
• Computation of Large Systems with an Economic Basis Set: Structures and Reactivity Indices of Nucleic Acid Base Pairs from Density Functional Theory (J. Comp. Chem. 2007)
• Catalytic Conjugate Addition of Allyl Groups to Styryl-Activated Enones (J. Am Chem. Soc. 2007)
• Necessary and Sufficient Conditions for the N-representability of Density Functionals (Phys. Rev. A 2007)
• Effective simulation of biological systems: Choice of density functional and basis set for heme-containing complexes (Chem. Phys. Lett. 2007)
• Towards understanding performance differences between approximate density functionals for spin states of iron complexes (J. Chem. Phys. 2006)
• Approximate scaling properties of the density functional theory Tc for atoms (J. Chem. Phys. 2006)
• Conditions for accurate description of the electron density of atoms and molecules (Int. J. Quantum Chem. 2006)
• Density functional study of hypophosphite adsorption on Ni(111) and Cu(111) surfaces (App. Sur. Sci., 2006)

NEW PROJECTS

• Discrete Molecular Dynamics with Nikolay V. Dokholyan
• Organic semiconductors
• Dynamic properties of DFT concepts and indices
• Hund's rule: theoretical interpretation
• Theoretical & conceptual developments of DFT
• Structural Bioinformatics
• Networking theory
• Enzyme reactivity, specificity, stability and flexibility
• ELF for Ga-Ga Compounds

ONLINE COURSES

• Computational Chemistry
• Basics of Computational Structure Biology

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