Charlotte Brückner

发表

Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet–triplet gaps

B. Engels, Charlotte Brückner, 2017 .

QM/MM calculations combined with the dimer approach on the static disorder at organic‐organic interfaces of thin‐film organic solar cells composed of small molecules

J. Pflaum, B. Engels, F. Würthner, 2017 .

Theoretical investigation of the interactions between the π‐systems of molecular organic semiconductors and an analysis of the contributions of repulsion and electrostatics

B. Engels, Charlotte Brückner, Christof Walter, 2016 .

Reducing Diastereomorphous Bis(phosphane oxide) Atropisomers to One Atropisomerically Pure Diphosphane: A New Ligand and a Novel Ligand-Preparation Design.

Charlotte Brückner, R. Brückner, Frank Sartorius, 2017, Chemistry.

Ansa-bridged bis(benzene) titanium complexes.

Charlotte Brückner, H. Braunschweig, I. Krummenacher, 2015, Chemistry.

Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and 2,7-Bis(BMes2)pyrene.

Robert M. Edkins, B. Engels, Charlotte Brückner, 2015, Journal of the American Chemical Society.

CAST: A new program package for the accurate characterization of large and flexible molecular systems

Christoph Grebner, Daniel Weber, Johannes Becker, 2014, J. Comput. Chem..

Atomistic Approach To Simulate Processes Relevant for the Efficiencies of Organic Solar Cells as a Function of Molecular Properties. II. Kinetic Aspects

B. Engels, K. Meerholz, F. Würthner, 2017 .

Structure–Property Relationships from Atomistic Multiscale Simulations of the Relevant Processes in Organic Solar Cells. I. Thermodynamic Aspects

B. Engels, K. Meerholz, F. Würthner, 2017 .

A theoretical description of charge reorganization energies in molecular organic P‐type semiconductors

Charlotte Brückner, Bernd Engels, B. Engels, 2016, J. Comput. Chem..

Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of P-Type Semiconducting Molecules with Different Polarity.

B. Engels, Charlotte Brückner, 2015, The journal of physical chemistry. A.

Structure–Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent Hartree-Fock and DFT Study of Merocyanine Dyes

B. Engels, K. Meerholz, B. Braïda, 2015 .