Search Results - "Brückner, Charlotte"

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 by Brückner, Charlotte, Engels, Bernd

“…[Display omitted] Vertical and adiabatic singlet and triplet excitation energies of molecular p-type semiconductors calculated with various DFT functionals and…”
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Electron Delocalization in Reduced Forms of 2‑(BMes2)pyrene and 2,7-Bis(BMes2)pyrene by Ji, Lei, Edkins, Robert M, Lorbach, Andreas, Krummenacher, Ivo, Brückner, Charlotte, Eichhorn, Antonius, Braunschweig, Holger, Engels, Bernd, Low, Paul J, Marder, Todd B

“…Reduction of 2-(BMes2)­pyrene (B 1 ) and 2,7-bis­(BMes2)­pyrene (B 2 ) gives rise to anions with extensive delocalization over the pyrenylene bridge and…”
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Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of P‑Type Semiconducting Molecules with Different Polarity by Brückner, Charlotte, Engels, Bernd

“…A benchmark of TD-DFT, wave function-based and semiempiric methods was performed for the geometries and excitation energies of diverse molecular organic…”
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Structure–Property Relationships from Atomistic Multiscale Simulations of the Relevant Processes in Organic Solar Cells. I. Thermodynamic Aspects by Brückner, Charlotte, Würthner, Frank, Meerholz, Klaus, Engels, Bernd

“…Interface structures of a variety of molecular p-type semiconductors in heterojunction with fullerene C60 were generated in molecular dynamic simulations…”
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Atomistic Approach To Simulate Processes Relevant for the Efficiencies of Organic Solar Cells as a Function of Molecular Properties. II. Kinetic Aspects by Brückner, Charlotte, Würthner, Frank, Meerholz, Klaus, Engels, Bernd

“…The individual steps of the light-to-energy conversion process in the vicinity of the interfaces of organic solar cells are investigated with kinetic Monte…”
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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 by Brückner, Charlotte, Walter, Christof, Stolte, Matthias, Braïda, Benoît, Meerholz, Klaus, Würthner, Frank, Engels, Bernd

“…We present an analysis of the optoelectronic properties of merocyanine dyes by means of valence bond self-consistent field (VBSCF), time-dependent Hartree-Fock…”
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Reducing Diastereomorphous Bis(phosphane oxide) Atropisomers to One Atropisomerically Pure Diphosphane: A New Ligand and a Novel Ligand‐Preparation Design by Sartorius, Frank, Trebing, Marc, Brückner, Charlotte, Brückner, Reinhard

“…1,1′‐Biphenyl‐2,2′‐diphosphanes with an achiral bridge spanning C‐5 and C‐5′ form atropisomers that are enantiomers. Accessing them in an atropisomerically…”
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A theoretical description of charge reorganization energies in molecular organic P-type semiconductors by Brückner, Charlotte, Engels, Bernd

“…Charge transport properties of materials composed of small organic molecules are important for numerous optoelectronic applications. A material's ability to…”
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Ansa-Bridged Bis(benzene) Titanium Complexes by Braunschweig, Holger, Brückner, Charlotte, Celik, Mehmet Ali, Dück, Klaus, Hupp, Florian, Kramer, Thomas, Krebs, Johannes, Krummenacher, Ivo

“…Taking advantage of an improved synthesis of [Ti(η6‐C6H6)2], we report here the first examples of ansa‐bridged bis(benzene) titanium complexes. Deprotonation…”
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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 by Brückner, Charlotte, Stolte, Matthias, Würthner, Frank, Pflaum, Jens, Engels, Bernd

“…A QM/MM approach using ωB97X‐D combined with AMOEBA calculations was used to analyze the energetic disorder in the vicinity of interfaces in amorphous organic…”
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Theoretical investigation of the interactions between the π-systems of molecular organic semiconductors and an analysis of the contributions of repulsion and electrostatics by Brückner, Charlotte, Walter, Christof, Engels, Bernd

“…A concept for the interactions between π‐systems is necessary to understand a number of phenomena in modern material sciences such as supramolecular properties…”
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CAST: A new program package for the accurate characterization of large and flexible molecular systems by Grebner, Christoph, Becker, Johannes, Weber, Daniel, Bellinger, Daniel, Tafipolski, Maxim, Brückner, Charlotte, Engels, Bernd

“…The presented program package, Conformational Analysis and Search Tool (CAST) allows the accurate treatment of large and flexible (macro) molecular systems…”
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Theoretical investigation of the interactions between the [pi]-systems of molecular organic semiconductors and an analysis of the contributions of repulsion and electrostatics by Bruckner, Charlotte, Walter, Christof, Engels, Bernd

“…A concept for the interactions between π-systems is necessary to understand a number of phenomena in modern material sciences such as supramolecular properties…”
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