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Publications in Theoretical Chemistry

Kinetic Monte Carlo Simulations of Organic Ferroelectrics

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2019English

The Rate Constant of the Reaction NCN + H2 and Its Role in NCN and NO Modeling in Low Pressure CH4/O2/N2-flames

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

Understanding the Fundamentals of Redox Mediators in Li–O2batteries: A Case Study on Nitroxides

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

Anionic and Cationic Hofmeister Effects Are Non-Additive for Guanidinium Salts

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2017English

Mid-Infrared Optical Parametric Oscillators and Frequency Combs for Molecular Spectroscopy

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

“On-The-Fly” Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

Electron Transfer Theory and Its Inception

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2012English

Excited States in Large Molecular Systems Through Polarizable Embedding

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

Correction: The Methylsulfinyl Radical CH3SO Examined

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2017English

Synergies in Lubrication

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2017English

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