Search Results - "Fink, Reinhold F."

Spin-component-scaled electron correlation methods by Grimme, Stefan, Goerigk, Lars, Fink, Reinhold F.

“…Spin‐component‐scaled (SCS) electron correlation methods for electronic structure theory are reviewed. The methods can be derived theoretically by applying…”
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Heptacene: Characterization in Solution, in the Solid State, and in Films by Einholz, Ralf, Fang, Treliant, Berger, Robert, Grüninger, Peter, Früh, Andreas, Chassé, Thomas, Fink, Reinhold F, Bettinger, Holger F

“…Acenes comprise an important class of organic semiconducting materials. As graphene nanoribbons of ultimate width, they are valuable atom-precise model systems…”
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Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors by Friederich, Pascal, Meded, Velimir, Poschlad, Angela, Neumann, Tobias, Rodin, Vadim, Stehr, Vera, Symalla, Franz, Danilov, Denis, Lüdemann, Gesa, Fink, Reinhold F., Kondov, Ivan, von Wrochem, Florian, Wenzel, Wolfgang

“…Small‐molecule organic semiconductors are used in a wide spectrum of applications, ranging from organic light emitting diodes to organic photovoltaics…”
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Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates by Schubert, Alexander, Settels, Volker, Liu, Wenlan, Würthner, Frank, Meier, Christoph, Fink, Reinhold F, Schindlbeck, Stefan, Lochbrunner, Stefan, Engels, Bernd, Engel, Volker

“…Femtosecond time-resolved experiments demonstrate that the photoexcited state of perylene tetracarboxylic acid bisimide (PBI) aggregates in solution decays…”
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Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates by Liu, Wenlan, Settels, Volker, Harbach, Philipp H. P., Dreuw, Andreas, Fink, Reinhold F., Engels, Bernd

“…The reliability of linear response approaches such as time‐dependent Hartree–Fock (TD‐HF) and time‐dependent density functional theory (TD‐DFT) for the…”
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Structural and Spectroscopic Characterization of Tin–Tin Double Bonds in Cyclic Distannenes by Henning, Jens, Eichele, Klaus, Fink, Reinhold F, Wesemann, Lars

“…Three cyclic distannenes, 1, 3, and 4, and one spacer-bridged bis(stannylene), 2, were prepared and thoroughly investigated by single-crystal X-ray diffraction…”
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On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study by Mladenovic, Milena, Fink, Reinhold F, Thiel, Walter, Schirmeister, Tanja, Engels, Bernd

“…Papain-like cysteine proteases are ubiquitous proteolytic enzymes. The protonated His199/deprotonated Cys29 ion pair (cathepsin B numbering) in the active site…”
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OO-REMP: Approaching Chemical Accuracy with Second-Order Perturbation Theory by Behnle, Stefan, Fink, Reinhold F

“…We present a perturbation theory (PT) providing second-order energies that reproduce main group chemistry benchmark sets for reaction energies, barrier…”
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Rationalizing Aggregate Structures with Orbital Contributions to the Exchange‐Repulsion Energy by Henrichsmeyer, Johannes, Thelen, Michael, Bröckel, Marc, Fadel, Mariam, Behnle, Stefan, Sekkal‐Rahal, Majda, Fink, Reinhold F.

“…It is shown that repulsive interactions have a crucial influence on the structure of prototypical non‐covalently bonded systems. To explain this, we propose a…”
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Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates by Stehr, Vera, Fink, Reinhold F, Engels, Bernd, Pflaum, Jens, Deibel, Carsten

“…Exciton diffusion is a critical step for energy conversion in optoelectronic devices. This spawns the desire for theoretical approaches that allow for fast but…”
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Pnictide-Capped Butterfly Cluster in the Crystal Structure of Nb4PnX11 (Pn = N, P; X = Cl, Br, I) by Ströbele, Markus, Oeckler, Oliver, Thelen, Michael, Fink, Reinhold F, Krishnamurthy, Arun, Kroeker, Scott, Meyer, Hans-Jürgen

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Exciton Trapping in π-Conjugated Materials: A Quantum-Chemistry-Based Protocol Applied to Perylene Bisimide Dye Aggregates by Fink, Reinhold F, Seibt, Joachim, Engel, Volker, Renz, Manuel, Kaupp, Martin, Lochbrunner, Stefan, Zhao, Hong-Mei, Pfister, Johannes, Würthner, Frank, Engels, Bernd

“…Access to excited-state structures and dynamics of π-chromophor aggregates is needed to understand their fluorescence behavior and the properties of related…”
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Comparison of the electronic structure of different perylene-based dye-aggregates by Settels, Volker, Liu, Wenlan, Pflaum, Jens, Fink, Reinhold F., Engels, Bernd

“…Aggregates of functionalized polycyclic aromatic molecules like perylene derivatives differ in important optoelectronic properties such as absorption and…”
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A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates by Liu, Wenlan, Canola, Sofia, Köhn, Andreas, Engels, Bernd, Negri, Fabrizia, Fink, Reinhold F.

“…On the example of an aggregate of two perylenebisimide (PBI) molecules the character of the lowest excited electronic states in terms of charge transfer (CT)…”
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Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials by Bellinger, Daniel, Settels, Volker, Liu, Wenlan, Fink, Reinhold F., Engels, Bernd

“…To tune the efficiency of organic semiconductor devices it is important to understand limiting factors as trapping mechanisms for excitons or charges. An…”
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The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach by Fink, Reinhold F.

“…The retaining the excitation degree (RE) partitioning [R.F. Fink, Chem. Phys. Lett. 428 (2006) 461(20 September)] is reformulated and applied to…”
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Comparison of the periodic slab approach with the finite cluster description of metal–organic interfaces at the example of PTCDA on Ag(110) by Banerjee, Jaita, Behnle, Stefan, Galbraith, Martin C. E., Settels, Volker, Engels, Bernd, Tonner, Ralf, Fink, Reinhold F.

“…We present a comparative study of metal–organic interface properties obtained from dispersion corrected density functional theory calculations based on two…”
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Quantum Effects Explain the Twist Angle in the Helical Structure of DNA by Jerbi, Jihène, Fink, Reinhold F., Peña‐García, Jorge, Arias‐Olivares, David, Contreras‐García, Julia, Cerón‐Carrasco, José P.

“…Why are DNA bases stacked in a double helix structure? We combined three theoretical approaches to demonstrate how one core concept derived from quantum…”
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Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap by Stehr, Vera, Fink, Reinhold F., Deibel, Carsten, Engels, Bernd

“…The prediction of substance‐related charge‐transport properties is important for the tayloring of new materials for organic devices, such as organic solar…”
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Identification of Ultrafast Relaxation Processes As a Major Reason for Inefficient Exciton Diffusion in Perylene-Based Organic Semiconductors by Settels, Volker, Schubert, Alexander, Tafipolski, Maxim, Liu, Wenlan, Stehr, Vera, Topczak, Anna K, Pflaum, Jens, Deibel, Carsten, Fink, Reinhold F, Engel, Volker, Engels, Bernd

“…The exciton diffusion length (L D) is a key parameter for the efficiency of organic optoelectronic devices. Its limitation to the nm length scale causes the…”
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