about
Quantum Chemical Strain Analysis For Mechanochemical Processes.The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections.Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory.Regular Fluorescence of 4-Fluoro-N,N-dimethylaniline: No Charge Transfer and No Twisting.Benchmarking Excited-State Calculations Using Exciton Properties.Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg2+-Promoted Proton Transfer.Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach.Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations.Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach.Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.Mechanism and cis/trans Selectivity of Vinylogous Nazarov-type [6π] Photocyclizations †.A red-shifted two-photon-only caging group for three-dimensional photorelease.[6π] Photocyclization to cis-Hexahydrocarbazol-4-ones: Substrate Modification, Mechanism, and ScopeThe All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-raysPolarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular SystemsTwist and Return−Induced Ring Strain Triggers Quick Relaxation of a (Z)-Stabilized CyclobisazobenzeneComputational design of a molecular triple photoswitch for wavelength-selective controlSimulating X-ray Spectroscopies and Calculating Core-Excited States of MoleculesBenchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability ThresholdOpenMolcas: From Source Code to InsightExcited state dynamics of the s-trans-1, 3-butadiene cation: An ab initio quantum dynamical analysisElectron-Hole Correlation as Unambiguous and Universal Classification for the Nature of Low-Lying ππ* States of Nitrogen HeterocyclesCPPE: An Open-Source C++ and Python Library for Polarizable EmbeddingThiophenylazobenzene: An Alternative Photoisomerization Controlled by Lone-Pair⋅⋅⋅π InteractionMeltdown! Local Heating by Decaying Excited Host Positive Polarons Triggers Aggregation Quenching in Blue PhOLEDsForce-induced retro-click reaction of triazoles competes with adjacent single-bond ruptureSubstituting Coumarins for Quinolinones: Altering the Cycloreversion Potential Energy LandscapeToward quantum-chemical method development for arbitrary basis functionsSinglet Fission in Tetraaza-TIPS-Pentacene Oligomers: From fs Excitation to μs Triplet Decay via the Biexcitonic StateEfficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell moleculesSimilarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular propertiesLewis Acid Catalyzed Enantioselective Photochemical Rearrangements on the Singlet Potential Energy SurfaceTailoring Ultrafast Singlet Fission by the Chemical Modification of PhenazinothiadiazolesAnalytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theoryAlgebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energiesAlgebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilitiesIntermediate state representation approach to physical properties of molecular electron-detached states. II. BenchmarkingIntermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementationExtension of frozen-density embedding theory for non-variational embedded wavefunctionsSimulating X-ray Emission Spectroscopy with Algebraic Diagrammatic Construction Schemes for the Polarization Propagator
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P50
description
researcher
@en
name
Andreas Dreuw
@en
type
label
Andreas Dreuw
@en
prefLabel
Andreas Dreuw
@en
P31
P496
0000-0002-5862-5113