Search Results - "Dreuw, Andreas"

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states by Dreuw, Andreas, Wormit, Michael

“…The algebraic diagrammatic construction (ADC) scheme for the polarization propagator provides a series of ab initio methods for the calculation of excited…”
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Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States:  The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes by Dreuw, Andreas, Head-Gordon, Martin

“…It is well-known that time-dependent density functional theory (TDDFT) yields substantial errors for the excitation energies of charge-transfer (CT) excited…”
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Lewis Acid Catalyzed Enantioselective Photochemical Rearrangements on the Singlet Potential Energy Surface by Leverenz, Malte, Merten, Christian, Dreuw, Andreas, Bach, Thorsten

“…The oxadi-π-methane rearrangement of 2,4-cyclohexa­dienones to bicyclic ketones was found to proceed with high enantioselectivity (92–97% ee) in the presence…”
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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules by Dreuw, Andreas, Head-Gordon, Martin

“…Dreuw and Head-Gordon discuss single-reference ab initio methods, which are applicable to large molecules and do not explicitly include correlation through the…”
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The inverted singlet-triplet gap: a vanishing myth? by Dreuw, Andreas, Hoffmann, Marvin

“…Molecules with an inverted singlet-triplet gap (STG) between the first excited singlet and triplet states, for example, heptazine, have recently been reported…”
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Interatomic and Intermolecular Coulombic Decay by Jahnke, Till, Hergenhahn, Uwe, Winter, Bernd, Dörner, Reinhard, Frühling, Ulrike, Demekhin, Philipp V, Gokhberg, Kirill, Cederbaum, Lorenz S, Ehresmann, Arno, Knie, André, Dreuw, Andreas

“…Interatomic or intermolecular Coulombic decay (ICD) is a nonlocal electronic decay mechanism occurring in weakly bound matter. In an ICD process, energy…”
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Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures by Bäppler, Stefanie A., Plasser, Felix, Wormit, Michael, Dreuw, Andreas

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Tailoring the Properties of Optical Force Probes for Polymer Mechanochemistry by He, Siyang, Stratigaki, Maria, Centeno, Silvia P., Dreuw, Andreas, Göstl, Robert

“…The correlation of mechanical properties of polymer materials with those of their molecular constituents is the foundation for their holistic comprehension and…”
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Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory by Mewes, Stefanie A, Plasser, Felix, Dreuw, Andreas

“…The exciton size of the lowest singlet excited state in a diverse set of organic π-conjugated polymers is studied and found to be a universal,…”
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Influence of Geometry Relaxation on the Energies of the S1 and S2 States of Violaxanthin, Zeaxanthin, and Lutein by Dreuw, Andreas

“…Precise knowledge of the excitation energies of the lowest excited states S1 and S2 of the carotenoids violaxanthin, lutein, and zeaxanthin is a prerequisite…”
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Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution by Mewes, Jan-Michael, You, Zhi-Qiang, Wormit, Michael, Kriesche, Thomas, Herbert, John M, Dreuw, Andreas

“…We report the implementation and evaluation of a perturbative, density-based correction scheme for vertical excitation energies calculated in the framework of…”
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Physicochemical mechanism of light-driven DNA repair by (6-4) photolyases by Faraji, Shirin, Dreuw, Andreas

“…DNA photolyases are light-activated enzymes that repair DNA damage induced by ultraviolet (UV) radiation. UV radiation causes two of the most abundant…”
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Evaluation of Single-Reference DFT-Based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission by Han, Jie, Rehn, Dirk Robert, Buckup, Tiago, Dreuw, Andreas

“…Singlet fission (SF) has the potential to dramatically increase solar cell efficiency by converting one singlet exciton to two free triplet excitons via a…”
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Functionalized Contorted Polycyclic Aromatic Hydrocarbons by a One‐Step Cyclopentannulation and Regioselective Triflyloxylation by Yang, Xuan, Hoffmann, Marvin, Rominger, Frank, Kirschbaum, Tobias, Dreuw, Andreas, Mastalerz, Michael

“…The oxidative cyclodehydrogenation (often named the Scholl reaction) is still a powerful synthetic tool to construct even larger polycyclic aromatic…”
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Ultrafast CSpiro–O Dissociation via a Conical Intersection Drives Spiropyran to Merocyanine Photoswitching by Prager, Stefan, Burghardt, Irene, Dreuw, Andreas

“…The mechanism of the photochemical conversion of spiropyran to merocyanine is investigated theoretically. Calculations were performed at TD-DFT/ωB97XD/cc-pVDZ…”
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A Conformationally Stable Contorted Hexabenzoovalene by Baumgärtner, Kevin, Meza Chincha, Ana Lucia, Dreuw, Andreas, Rominger, Frank, Mastalerz, Michael

“…Contorted two‐dimensional aromatic molecules are fascinating synthetic targets because they are molecular “cutouts” of nonplanar graphene structures,…”
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Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation by Plasser, Felix, Thomitzni, Benjamin, Bäppler, Stefanie A., Wenzel, Jan, Rehn, Dirk R., Wormit, Michael, Dreuw, Andreas

“…We report the development of a set of excited‐state analysis tools that are based on the construction of an effective exciton wavefunction and its statistical…”
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Computational design of a molecular triple photoswitch for wavelength-selective control by Yang, Chong, Slavov, Chavdar, Wegner, Hermann A, Wachtveitl, Josef, Dreuw, Andreas

“…A small single molecule with multiple photoswitchable subunits, selectively and independently controllable by light of different wavelengths, is highly…”
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Characterization of the Intermediate in and Identification of the Repair Mechanism of (6-4) Photolesions by Photolyases by Faraji, Shirin, Zhong, Dongping, Dreuw, Andreas

“…Quantum mechanics/molecular mechanics calculations are employed to assign previously recorded experimental spectroscopic signatures of the intermediates…”
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New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations by Epifanovsky, Evgeny, Wormit, Michael, Kuś, Tomasz, Landau, Arie, Zuev, Dmitry, Khistyaev, Kirill, Manohar, Prashant, Kaliman, Ilya, Dreuw, Andreas, Krylov, Anna I.

“…This article presents an open‐source object‐oriented C++ library of classes and routines to perform tensor algebra. The primary purpose of the library is to…”
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