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Publications in Theoretical Chemistry

Heterometallic Perovskite-Type Metal-Organic Framework With an Ammonium Cation: Structure, Phonons, and Optical Response of [NH4]Na0.5CrxAl0.5-x(HCOO)3 (X=0, 0.025 and 1)

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2018English

Hill Kinetics as a Noise Filter: The Role of Transcription Factor Autoregulation in Gene Cascades

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2017English

Ab Initio Potential Energy Surface of CH+2 and Reaction Dynamics of H + CH+

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2011English

Fullerene C70 Characterization by 13C NMR and the Importance of the Solvent and Dynamics in Spectral Simulations

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2013English

Radiative Cooling of Cationic Carbon Clusters, CN+, N=8,10,13-16

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2019English

Exploration of Minimum Energy Conical Intersection Structures of Small Polycyclic Aromatic Hydrocarbons: Toward an Understanding of the Size Dependence of Fluorescence Quantum Yields

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

Computational Characterisation of Structure and Metallicity in Small Neutral and Singly-Charged Cadmium Clusters

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2019English

Synergy Between TiO2and CoxOysites in Electrocatalytic Water Decomposition

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

Atomistic Simulations of TeO2-based Glasses: Interatomic Potentials and Molecular Dynamics

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2014English

Harvesting UV Photons for Solar Energy Conversion Applications

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2014English

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