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Publications in Theoretical Chemistry

Surface Thermodynamics of Silicate Compounds: The Case of Zn2SiO4 (001) Surfaces and Thin Films

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Modeling Blue to UV Upconversion in Β-NaYF4:Tm3+

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

The Electrooxidation-Induced Structural Changes of Gold Di-Superatomic Molecules: Au23vs. Au25

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Dispersion Corrected DFT Approaches for Anharmonic Vibrational Frequency Calculations: Nucleobases and Their Dimers

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Tautomerism and Electronic Spectroscopy of Protonated 1- And 2-Aminonaphthalene.

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Environmental and Complexation Effects on the Structures and Spectroscopic Signatures of Organic Pigments Relevant to Cultural Heritage: The Case of Alizarin and Alizarin–Mg(ii)/Al(iii) Complexes

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Correction: Unravelling the Impact of Hydrocarbon Structure on the Fumarate Addition Mechanism – A Gas-Phase Ab Initio Study

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Charging and Aggregation of Latex Particles in Aqueous Solutions of Ionic Liquids: Towards an Extended Hofmeister Series

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Revealing the Role of Pb2+ in the Stability of Organic–inorganic Hybrid Perovskite CH3NH3Pb1−xCdxI3: An Experimental and Theoretical Study

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

The Effect of Hydronium Ions on the Structure of Phospholipid Membranes

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

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Discover open access scientific publications

Search, annotate, share and cite publications

Publications in Theoretical Chemistry

Surface Thermodynamics of Silicate Compounds: The Case of Zn2SiO4 (001) Surfaces and Thin Films

Modeling Blue to UV Upconversion in Β-NaYF4:Tm3+

The Electrooxidation-Induced Structural Changes of Gold Di-Superatomic Molecules: Au23vs. Au25

Dispersion Corrected DFT Approaches for Anharmonic Vibrational Frequency Calculations: Nucleobases and Their Dimers

Tautomerism and Electronic Spectroscopy of Protonated 1- And 2-Aminonaphthalene.

Environmental and Complexation Effects on the Structures and Spectroscopic Signatures of Organic Pigments Relevant to Cultural Heritage: The Case of Alizarin and Alizarin–Mg(ii)/Al(iii) Complexes

Correction: Unravelling the Impact of Hydrocarbon Structure on the Fumarate Addition Mechanism – A Gas-Phase Ab Initio Study

Charging and Aggregation of Latex Particles in Aqueous Solutions of Ionic Liquids: Towards an Extended Hofmeister Series

Revealing the Role of Pb2+ in the Stability of Organic–inorganic Hybrid Perovskite CH3NH3Pb1−xCdxI3: An Experimental and Theoretical Study

The Effect of Hydronium Ions on the Structure of Phospholipid Membranes