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The Nature of Halogen⋅⋅⋅Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis
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May 2009 |
The Halogen Bond
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January 2016 |
Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
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February 2016 |
Halogen Bonding in Supramolecular Chemistry
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August 2008 |
Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density
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January 2009 |
Halogen Bonding in Supramolecular Chemistry
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July 2015 |
Parameters Influencing Charge Recombination Kinetics in Dye-Sensitized Nanocrystalline Titanium Dioxide Films
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January 2000 |
Evidence for Interfacial Halogen Bonding
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April 2016 |
Dye-Sensitized Solar Cells
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November 2010 |
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction
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May 1994 |
Halogen Bonding Promotes Higher Dye-Sensitized Solar Cell Photovoltages
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August 2016 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Basis Set Exchange: A Community Database for Computational Sciences
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March 2007 |
On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions
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December 2006 |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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May 1992 |
Correlations between Computation and Experimental Thermodynamics of Halogen Bonding
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March 2012 |
A new mixing of Hartree–Fock and local density‐functional theories
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January 1993 |
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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January 1993 |
Ligand K-Edge X-ray Absorption Spectroscopy: A Direct Probe of Ligand−Metal Covalency
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December 2000 |
Charge Recombination Kinetics in Dye-Sensitized Nanocrystalline Titanium Dioxide Films under Externally Applied Bias
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March 1998 |
SIXPack a Graphical User Interface for XAS Analysis Using IFEFFIT
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January 2005 |
Ligand K-Edge X-ray Absorption Spectroscopy as a Probe of Ligand-Metal Bonding: Charge Donation and Covalency in Copper-Chloride Systems
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September 1994 |
An atomistic picture of the regeneration process in dye sensitized solar cells
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March 2010 |
Vectorial electron injection into transparent semiconductor membranes and electric field effects on the dynamics of light-induced charge separation
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November 1990 |
How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers?
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December 1996 |
Halogen bonding in solution
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January 2012 |
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
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May 2008 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
X-ray absorption methods for the determination of Ru–Cl bond covalency in olefin metathesis catalysts: On the normalization of chlorine K-edges in ruthenium complexes
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June 2006 |
Determination of Sensitizer Regeneration Efficiency in Dye-Sensitized Solar Cells
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August 2013 |
Effect of the damping function in dispersion corrected density functional theory
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March 2011 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
Charge Recombination in Dye-Sensitized Nanocrystalline TiO 2 Solar Cells
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April 1997 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post- d group 13–15 elements
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December 2003 |
Light-Induced Redox Reactions in Nanocrystalline Systems
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January 1995 |
A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films
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October 1991 |
Atomic Level Resolution of Dye Regeneration in the Dye-Sensitized Solar Cell
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January 2013 |
Kinetic Resolution of Charge Recombination and Electric Fields at the Sensitized TiO 2 Interface
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October 2015 |
Measured binding coefficients for iodine and ruthenium dyes; implications for recombination in dye sensitised solar cells
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January 2012 |
Dye Dependent Regeneration Dynamics in Dye Sensitized Nanocrystalline Solar Cells: Evidence for the Formation of a Ruthenium Bipyridyl Cation/Iodide Intermediate
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May 2007 |
Conversion of light to electricity by cis-X2bis(2,2'-bipyridyl-4,4'-dicarboxylate)ruthenium(II) charge-transfer sensitizers (X = Cl-, Br-, I-, CN-, and SCN-) on nanocrystalline titanium dioxide electrodes
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July 1993 |
An Acetylacetonate-Based Semiconductor−Sensitizer Linkage
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January 1996 |
Halogen bonding—a key step in charge recombination of the dye-sensitized solar cell
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January 2011 |
Donor–π–acceptor organic hybrid TiO2 interfaces for solar energy conversion
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June 2014 |
Computation of Graphlet Orbits for Nodes and Edges in Sparse Graphs
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January 2016 |
The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
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October 1996 |
Efficiency Limitations in Dye-Sensitized Solar Cells Caused by Inefficient Sensitizer Regeneration
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July 2011 |
Ligand K-edge X-ray absorption spectroscopy: covalency of ligand–metal bonds
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January 2005 |
Evidence for Halogen Bond Covalency in Acyclic and Interlocked Halogen-Bonding Receptor Anion Recognition
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December 2014 |
Computational Spectroscopy Characterization of the Species Involved in Dye Oxidation and Regeneration Processes in Dye-Sensitized Solar Cells
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August 2011 |
Characteristics of the Iodide/Triiodide Redox Mediator in Dye-Sensitized Solar Cells
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November 2009 |
Towards a General Scale of Nucleophilicity?
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June 2006 |
Kinetics of electron self-exchange reactions between metalloporphyrin sites in submicrometer polymeric films on electrodes
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April 1987 |
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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October 1970 |
Relativistic regular two‐component Hamiltonians
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September 1993 |
Thermodynamics of Halogen Bonding in Solution: Substituent, Structural, and Solvent Effects
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February 2010 |
Relativistic total energy using regular approximations
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December 1994 |
Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations
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July 1998 |
Kinetic and Energetic Paradigms for Dye-Sensitized Solar Cells: Moving from the Ideal to the Real
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November 2009 |
Blueprint XAS : a Matlab -based toolbox for the fitting and analysis of XAS spectra
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December 2009 |
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
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April 2003 |
Fundamental and Applied Aspects of Anodic Chlorine Production
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January 1982 |
The Nature of Halogen⋅⋅⋅Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis
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May 2009 |
Evidence for Interfacial Halogen Bonding
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April 2016 |
Regeneration of Oxidized Organic Photo-Sensitizers in Grätzel Solar Cells: Quantum-Chemical Portrait of a General Mechanism
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May 2010 |
Investigations on the E/Z-isomerism of neonicotinoids
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July 2020 |
Collisional excitation of HNC by He found to be stronger than for structural isomer HCN in experiments at the low temperatures of interstellar space
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May 2022 |
Probing covalency in halogen bonds through donor K-edge X-ray absorption spectroscopy: polyhalides as coordination complexes
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January 2017 |
Development and exploration of a new methodology for the fitting and analysis of XAS data
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December 2009 |