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Publications in Theoretical Chemistry

An MS-CASPT2 Study of the Photodecomposition of 4-Methoxyphenyl Azide: Role of Internal Conversion and Intersystem Crossing

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2018English

Developing Force Fields When Experimental Data Is Sparse: AMBER/GAFF-compatible Parameters for Inorganic and Alkyl Oxoanions

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2017English

Strongly Bound Noncovalent (SO3)n:H2CO Complexes (N = 1, 2)

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2014English

Electrochemical Oxidation of Dihydronicotinamide Adenine Dinucleotide (NADH): Comparison of Highly Oriented Pyrolytic Graphite (HOPG) and Polycrystalline Boron-Doped Diamond (pBDD) Electrodes

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

Local Decomposition of Imaginary Polarizabilities and Dispersion Coefficients

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2017English

Correction: Dye Adsorption Mechanisms in TiO2films, and Their Effects on the Photodynamic and Photovoltaic Properties in Dye-Sensitized Solar Cells

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

Extremely Large Differences in DFT Energies for Nitrogenase Models

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2019English

Pair-Eigenstates and Mutual Alignment of Coupled Molecular Rotors in a Magnetic Field

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

Electronic and Thermoelectric Properties of Zn and Se Double Substituted Tetrahedrite

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2018English

Symmetry Breaking in the Planar Configurations of Disilicon Tetrahalides: Pseudo-Jahn–Teller Effect Parameters, Hardness and Electronegativity

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

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