WHAT'S NEW ?
RECENT PUBLICATIONS
- 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)
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