| Year |
Citation |
Score |
| 2023 |
Kefer O, Ahrens L, Han J, Wollscheid N, Misselwitz E, Rominger F, Freudenberg J, Dreuw A, Bunz UHF, Buckup T. Efficient Intramolecular Singlet Fission in Spiro-Linked Heterodimers. Journal of the American Chemical Society. PMID 37535495 DOI: 10.1021/jacs.3c05518 |
0.322 |
|
| 2023 |
Dreuw A, Papapostolou A, Dempwolff AL. Algebraic Diagrammatic Construction Schemes Employing the Intermediate State Formalism: Theory, Capabilities, and Interpretation. The Journal of Physical Chemistry. A. 127: 6635-6646. PMID 37498297 DOI: 10.1021/acs.jpca.3c02761 |
0.372 |
|
| 2023 |
Kaczun T, Dempwolff AL, Huang X, Gelin MF, Domcke W, Dreuw A. Tuning UV Pump X-ray Probe Spectroscopy on the Nitrogen K Edge Reveals the Radiationless Relaxation of Pyrazine: Simulations Using the Quasiclassical Doorway-Window Approximation. The Journal of Physical Chemistry Letters. 14: 5648-5656. PMID 37310800 DOI: 10.1021/acs.jpclett.3c01018 |
0.433 |
|
| 2023 |
Bauer M, Dreuw A. Perturbation theoretical approaches to strong light-matter coupling in ground and excited electronic states for the description of molecular polaritons. The Journal of Chemical Physics. 158: 124128. PMID 37003729 DOI: 10.1063/5.0142403 |
0.355 |
|
| 2023 |
Kulahlioglu AH, Dreuw A. The Multistate Quantum Monte Carlo Algebraic Diagrammatic Construction Method. The Journal of Physical Chemistry. A. 127: 2161-2175. PMID 36847774 DOI: 10.1021/acs.jpca.2c08391 |
0.305 |
|
| 2022 |
Hodecker M, Dempwolff AL, Schirmer J, Dreuw A. Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization. The Journal of Chemical Physics. 156: 074104. PMID 35183089 DOI: 10.1063/5.0070967 |
0.308 |
|
| 2021 |
Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, ... ... Dreuw A, et al. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of Chemical Physics. 155: 204801. PMID 34852489 DOI: 10.1063/5.0059356 |
0.508 |
|
| 2021 |
Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Dreuw A, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522 |
0.673 |
|
| 2021 |
Brumboiu IE, Rehn DR, Dreuw A, Rhee YM, Norman P. Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework. The Journal of Chemical Physics. 155: 044106. PMID 34340367 DOI: 10.1063/5.0058221 |
0.622 |
|
| 2021 |
Schieschke N, Bold BM, Dohmen PM, Wehl D, Hoffmann M, Dreuw A, Elstner M, Höfener S. Geometry dependence of excitonic couplings and the consequences for configuration-space sampling. Journal of Computational Chemistry. 42: 1402-1418. PMID 33993548 DOI: 10.1002/jcc.26552 |
0.305 |
|
| 2020 |
Scheurer M, Dreuw A, Head-Gordon M, Stauch T. The rupture mechanism of rubredoxin is more complex than previously thought. Chemical Science. 11: 6036-6044. PMID 34094096 DOI: 10.1039/d0sc02164d |
0.398 |
|
| 2020 |
Scheurer M, Dreuw A, Epifanovsky E, Head-Gordon M, Stauch T. Modeling Molecules under Pressure with Gaussian Potentials. Journal of Chemical Theory and Computation. PMID 33350311 DOI: 10.1021/acs.jctc.0c01212 |
0.388 |
|
| 2020 |
Jahnke T, Hergenhahn U, Winter B, Dörner R, Frühling U, Demekhin PV, Gokhberg K, Cederbaum LS, Ehresmann A, Knie A, Dreuw A. Interatomic and Intermolecular Coulombic Decay. Chemical Reviews. PMID 33035051 DOI: 10.1021/acs.chemrev.0c00106 |
0.572 |
|
| 2020 |
Becker Y, Roth S, Scheurer M, Jakob A, Gacek D, Dreuw A, Wachtveitl J, Heckel A. Selective Modification for Red-Shifted Excitability - a Small Change in Structure, a Huge Change in the Photochemistry. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32955154 DOI: 10.1002/Chem.202003672 |
0.334 |
|
| 2020 |
Han J, Rehn DR, Buckup T, Dreuw A. Evaluation of Single-reference DFT-based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission. The Journal of Physical Chemistry. A. PMID 32954733 DOI: 10.1021/Acs.Jpca.0C07236 |
0.439 |
|
| 2020 |
Thusek J, Hoffmann M, Hübner O, Germer S, Hoffmann H, Freudenberg J, Bunz UHF, Dreuw A, Himmel HJ. High-Resolution Electronic Excitation and Emission Spectra of Pentacene and 6,13-Diazapentacene Monomers and Weakly Bound Dimers by Matrix-Isolation Spectroscopy. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32902008 DOI: 10.1002/Chem.202003999 |
0.379 |
|
| 2020 |
Hodecker M, Dreuw A. Unitary coupled cluster ground- and excited-state molecular properties. The Journal of Chemical Physics. 153: 084112. PMID 32872855 DOI: 10.1063/5.0019055 |
0.416 |
|
| 2020 |
Scheurer M, Fransson T, Norman P, Dreuw A, Rehn DR. Complex excited state polarizabilities in the ADC/ISR framework. The Journal of Chemical Physics. 153: 074112. PMID 32828100 DOI: 10.1063/5.0012120 |
0.396 |
|
| 2020 |
Hodecker M, Thielen SM, Liu J, Rehn DR, Dreuw A. Third-Order Unitary Coupled Cluster (UCC3) for Excited Electronic States: Efficient Implementation and Benchmarking. Journal of Chemical Theory and Computation. PMID 32396348 DOI: 10.1021/Acs.Jctc.0C00335 |
0.396 |
|
| 2020 |
Hodecker M, Driscoll AM, Bunz UHF, Dreuw A. Twisting and bending photo-excited phenylethynylbenzenes - a theoretical analysis. Physical Chemistry Chemical Physics : Pccp. PMID 32356545 DOI: 10.1039/D0Cp01662D |
0.304 |
|
| 2020 |
Intorp SN, Hodecker M, Müller M, Tverskoy O, Rosenkranz M, Dmitrieva E, Popov AA, Rominger F, Freudenberg J, Dreuw A, Bunz UH. Quinoidal Azaacenes: 99% Diradical Character. Angewandte Chemie (International Ed. in English). PMID 32190951 DOI: 10.1002/Ange.201915977 |
0.31 |
|
| 2020 |
Dempwolff AL, Paul AC, Belogolova AM, Trofimov AB, Dreuw A. Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation. The Journal of Chemical Physics. 152: 024113. PMID 31941330 DOI: 10.1063/1.5137792 |
0.424 |
|
| 2020 |
Dempwolff AL, Paul AC, Belogolova AM, Trofimov AB, Dreuw A. Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking. The Journal of Chemical Physics. 152: 024125. PMID 31941293 DOI: 10.1063/1.5137794 |
0.439 |
|
| 2020 |
Hodecker M, Rehn DR, Dreuw A. Hermitian second-order methods for excited electronic states: Unitary coupled cluster in comparison with algebraic–diagrammatic construction schemes The Journal of Chemical Physics. 152: 094106. DOI: 10.1063/1.5142354 |
0.392 |
|
| 2020 |
Scheurer M, Dreuw A, Head-Gordon M, Stauch T. The rupture mechanism of rubredoxin is more complex than previously thought Chemical Science. 11: 6036-6044. DOI: 10.1039/D0Sc02164D |
0.421 |
|
| 2020 |
Ajdari M, Stein A, Hoffmann M, Müller M, Bunz UHF, Dreuw A, Tegeder P. Lightening up a Dark State of a Pentacene Derivative via N-Introduction The Journal of Physical Chemistry C. 124: 7196-7204. DOI: 10.1021/Acs.Jpcc.9B11405 |
0.314 |
|
| 2020 |
Ajdari M, Schmitt T, Hoffmann M, Maass F, Reiss H, Bunz UHF, Dreuw A, Tegeder P. Electronic Properties of 6,13-Diazapentacene Adsorbed on Au(111): A Quantitative Determination of Transport, Singlet and Triplet States, and Electronic Spectra The Journal of Physical Chemistry C. 124: 13196-13205. DOI: 10.1021/Acs.Jpcc.0C02672 |
0.325 |
|
| 2020 |
Herbst MF, Scheurer M, Fransson T, Rehn DR, Dreuw A. adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods Wiley Interdisciplinary Reviews: Computational Molecular Science. DOI: 10.1002/Wcms.1462 |
0.382 |
|
| 2019 |
Alagna N, Pérez Lustres JL, Wollscheid N, Luo Q, Han J, Dreuw A, Geyer FL, Brosius V, Bunz UHF, Buckup T, Motzkus M. Singlet Fission in Tetraaza-TIPS-Pentacene Oligomers: From fs Excitation to μs Triplet Decay via the Biexcitonic State. The Journal of Physical Chemistry. B. PMID 31751127 DOI: 10.1021/Acs.Jpcb.9B08031 |
0.412 |
|
| 2019 |
Mueller S, Lüttig J, Malý P, Ji L, Han J, Moos M, Marder TB, Bunz UHF, Dreuw A, Lambert C, Brixner T. Rapid multiple-quantum three-dimensional fluorescence spectroscopy disentangles quantum pathways. Nature Communications. 10: 4735. PMID 31628299 DOI: 10.1038/S41467-019-12602-X |
0.34 |
|
| 2019 |
Slavov C, Yang C, Heindl AH, Wegner HA, Dreuw A, Wachtveitl J. Thiophenylazobenzene - an alternative photoisomerization controlled by lone pair∙∙∙π interaction. Angewandte Chemie (International Ed. in English). PMID 31595575 DOI: 10.1002/Anie.201909739 |
0.305 |
|
| 2019 |
Scheurer M, Reinholdt P, Kjellgren ER, Olsen JMH, Dreuw A, Kongsted J. CPPE: An Open-Source C++ and Python Library for Polarizable Embedding. Journal of Chemical Theory and Computation. PMID 31580670 DOI: 10.1021/Acs.Jctc.9B00758 |
0.313 |
|
| 2019 |
Hoffmann M, Mewes SA, Wieland S, Popp C, Dreuw A. Electron-Hole Correlation as Unambiguous and Universal Classification for the Nature of Low-Lying ππ* States of Nitrogen Heterocycles. The Journal of Physical Chemistry Letters. 6112-6117. PMID 31573203 DOI: 10.1021/Acs.Jpclett.9B02522 |
0.383 |
|
| 2019 |
Nikoobakht B, Dreuw A, Köppel H. Excited state dynamics of the s-trans-1, 3-butadiene cation: An ab initio quantum dynamical analysis. The Journal of Chemical Physics. 151: 104105. PMID 31521078 DOI: 10.1063/1.5108610 |
0.594 |
|
| 2019 |
Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, ... Dreuw A, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532 |
0.386 |
|
| 2019 |
Thusek J, Hoffmann M, Hübner O, Tverskoy O, Bunz U, Dreuw A, Himmel HJ. Low-energy electronic excitations of N-substituted heteroacene molecules: matrix isolation spectroscopy in concert with quantum-chemical calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31482610 DOI: 10.1002/Chem.201903371 |
0.424 |
|
| 2019 |
Hodecker M, Rehn DR, Norman P, Dreuw A. Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities. The Journal of Chemical Physics. 150: 174105. PMID 31067909 DOI: 10.1063/1.5081665 |
0.363 |
|
| 2019 |
Hodecker M, Dempwolff AL, Rehn DR, Dreuw A. Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies. The Journal of Chemical Physics. 150: 174104. PMID 31067906 DOI: 10.1063/1.5081663 |
0.363 |
|
| 2019 |
Rehn DR, Dreuw A. Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory. The Journal of Chemical Physics. 150: 174110. PMID 31067896 DOI: 10.1063/1.5085117 |
0.342 |
|
| 2019 |
Alagna N, Han J, Wollscheid N, Pérez Lustres JL, Herz J, Hahn S, Koser S, Paulus F, Bunz UHF, Dreuw A, Buckup T, Motzkus M. Tailoring Ultrafast Singlet Fission by Chemical Modification of Phenazinothiadiazoles. Journal of the American Chemical Society. PMID 31063690 DOI: 10.1021/Jacs.9B01079 |
0.405 |
|
| 2019 |
Hodecker M, Rehn DR, Dreuw A, Höfener S. Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties. The Journal of Chemical Physics. 150: 164125. PMID 31042876 DOI: 10.1063/1.5093606 |
0.405 |
|
| 2019 |
Zech A, Dreuw A, Wesolowski TA. Extension of frozen-density embedding theory for non-variational embedded wavefunctions. The Journal of Chemical Physics. 150: 121101. PMID 30927882 DOI: 10.1063/1.5089233 |
0.371 |
|
| 2019 |
Dempwolff AL, Schneider M, Hodecker M, Dreuw A. Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules. The Journal of Chemical Physics. 150: 064108. PMID 30769986 DOI: 10.1063/1.5081674 |
0.361 |
|
| 2019 |
Mewes SA, Dreuw A. Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited states. Physical Chemistry Chemical Physics : Pccp. 21: 2843-2856. PMID 30687866 DOI: 10.1039/C8Cp07191H |
0.434 |
|
| 2019 |
Sen R, Dreuw A, Faraji S. Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials. Physical Chemistry Chemical Physics : Pccp. PMID 30632554 DOI: 10.1039/C8Cp06527F |
0.802 |
|
| 2019 |
Fransson T, Dreuw A. Simulating X-ray Emission Spectroscopy with Algebraic Diagrammatic Construction Schemes for the Polarization Propagator. Journal of Chemical Theory and Computation. 15: 546-556. PMID 30481466 DOI: 10.1021/Acs.Jctc.8B01046 |
0.318 |
|
| 2019 |
Brisker-Klaiman D, Dreuw A. On the influence of dimerisation of lumiflavin in aqueous solution on its optical spectra – a quantum chemical study Molecular Physics. 117: 2167-2178. DOI: 10.1080/00268976.2019.1616843 |
0.322 |
|
| 2019 |
Alagna N, Han J, Herz J, Perez Lustres JL, Hahn S, Koser S, Geyer FL, Hahn S, Bunz U, Dreuw A, Buckup T, Motzkus M. Tailoring ultrafast singlet fission by structural modification of phenazinothiadiazoles Epj Web of Conferences. 205: 09013. DOI: 10.1051/epjconf/201920509013 |
0.303 |
|
| 2019 |
Dova D, Cauteruccio S, Manfredi N, Prager S, Dreuw A, Arnaboldi S, Mussini PR, Licandro E, Abbotto A. An unconventional helical push-pull system for solar cells Dyes and Pigments. 161: 382-388. DOI: 10.1016/J.Dyepig.2018.09.050 |
0.332 |
|
| 2018 |
Yang C, Slavov C, Wegner HA, Wachtveitl J, Dreuw A. Computational design of a molecular triple photoswitch for wavelength-selective control. Chemical Science. 9: 8665-8672. PMID 30627390 DOI: 10.1039/C8Sc03379J |
0.316 |
|
| 2018 |
Herbst MF, Dreuw A, Avery JE. Toward quantum-chemical method development for arbitrary basis functions. The Journal of Chemical Physics. 149: 084106. PMID 30193471 DOI: 10.1063/1.5044765 |
0.415 |
|
| 2018 |
Paul N, Jiang M, Bieniek N, Pérez Lustres JL, Li Y, Wollscheid N, Buckup T, Dreuw A, Hampp NA, Motzkus M. Substituting Coumarins for Quinolinones: Altering the Cycloreversion Potential Energy Landscape. The Journal of Physical Chemistry. A. PMID 30183298 DOI: 10.1021/Acs.Jpca.8B07186 |
0.338 |
|
| 2018 |
Setzer T, Friederich P, Meded V, Wenzel W, Lennartz C, Dreuw A. Meltdown! Local Heating by Decaying Excited Host Positive Polarons Triggers Aggregation Quenching in Blue PhOLEDs. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 19: 2961-2966. PMID 30126022 DOI: 10.1002/Cphc.201800250 |
0.308 |
|
| 2018 |
Kozhemyakin Y, Krämer M, Rominger F, Dreuw A, Bunz UHF. A Tethered Tolane: Twisting the Excited State. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30105868 DOI: 10.1002/Chem.201804095 |
0.376 |
|
| 2018 |
Scheurer M, Herbst MF, Reinholdt P, Olsen JMH, Dreuw A, Kongsted J. Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. Journal of Chemical Theory and Computation. PMID 30086234 DOI: 10.1021/Acs.Jctc.8B00576 |
0.421 |
|
| 2018 |
Miteva T, Kryzhevoi NV, Sisourat N, Nicolas C, Pokapanich W, Saisopa T, Songsiriritthigul P, Rattanachai Y, Dreuw A, Wenzel J, Palaudoux J, Öhrwall G, Puettner R, Cederbaum LS, Rueff JP, et al. The All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-rays. The Journal of Physical Chemistry Letters. PMID 30020787 DOI: 10.1021/Acs.Jpclett.8B01783 |
0.588 |
|
| 2018 |
Ganschow M, Koser S, Hodecker M, Rominger F, Freudenberg J, Dreuw A, Bunz UHF. Azaacenes Bearing Five-Membered Rings. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29947438 DOI: 10.1002/Chem.201802900 |
0.313 |
|
| 2018 |
Zech A, Ricardi N, Prager S, Dreuw A, Wesolowski TA. Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold. Journal of Chemical Theory and Computation. 14: 4028-4040. PMID 29906111 DOI: 10.1021/Acs.Jctc.8B00201 |
0.361 |
|
| 2018 |
Becker Y, Unger E, Fichte MAH, Gacek DA, Dreuw A, Wachtveitl J, Walla PJ, Heckel A. A red-shifted two-photon-only caging group for three-dimensional photorelease. Chemical Science. 9: 2797-2802. PMID 29732066 DOI: 10.1039/C7Sc05182D |
0.33 |
|
| 2018 |
Bunz UH, Hahn S, Koser S, Hodecker M, Seete P, Rominger F, Miljanić OŠ, Dreuw A. Phenylene Bridged Cyclic Azaacenes: Dimers and Trimers. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29383770 DOI: 10.1002/Chem.201705704 |
0.329 |
|
| 2018 |
Mewes SA, Plasser F, Krylov A, Dreuw A. Benchmarking Excited-State Calculations Using Exciton Properties. Journal of Chemical Theory and Computation. 14: 710-725. PMID 29323887 DOI: 10.1021/Acs.Jctc.7B01145 |
0.626 |
|
| 2018 |
Mulks FF, Faraji S, Rominger F, Dreuw A, Hashmi ASK. Highly Strained Organogold Complexes and Their Gold- or Rhodium-Catalyzed Isomerizations. Chemistry (Weinheim An Der Bergstrasse, Germany). 24: 71-76. PMID 28976042 DOI: 10.1002/Chem.201704652 |
0.745 |
|
| 2018 |
Miteva T, Wenzel J, Klaiman S, Dreuw A, Gokhberg K. X-Ray absorption spectra of microsolvated metal cations. Physical Chemistry Chemical Physics : Pccp. 18: 16671-81. PMID 27273063 DOI: 10.1039/C6Cp02606K |
0.376 |
|
| 2018 |
Nikoobakht B, Dreuw A, Köppel H. An ab initio quantum dynamical analysis of the vibronic structure of the X2Bg photoelectron spectral band of s-trans-1,3-butadiene Chemical Physics. 515: 654-662. DOI: 10.1016/J.Chemphys.2018.07.024 |
0.568 |
|
| 2018 |
Fletcher K, Krämer M, Bunz UH, Dreuw A. The π-conjugation length determines the fluorescence quenching mechanism of aromatic aldehydes in water Chemical Physics. 515: 710-718. DOI: 10.1016/J.Chemphys.2018.07.008 |
0.302 |
|
| 2017 |
Orms N, Rehn D, Dreuw A, Krylov AI. Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach. Journal of Chemical Theory and Computation. PMID 29268010 DOI: 10.1021/Acs.Jctc.7B01012 |
0.549 |
|
| 2017 |
Scheurer M, Brisker-Klaiman D, Dreuw A. Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg-Promoted Proton Transfer. The Journal of Physical Chemistry. B. 121: 10457-10466. PMID 29069901 DOI: 10.1021/Acs.Jpcb.7B08597 |
0.389 |
|
| 2017 |
Plasser F, Mewes SA, Dreuw A, Gonzalez L. Detailed wavefunction analysis for multireference methods: Implementation in the Molcas program package and applications to tetracene. Journal of Chemical Theory and Computation. PMID 28972759 DOI: 10.1021/Acs.Jctc.7B00718 |
0.416 |
|
| 2017 |
Rehn DR, Dreuw A, Norman P. Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach. Journal of Chemical Theory and Computation. 13: 5552-5559. PMID 28937757 DOI: 10.1021/Acs.Jctc.7B00636 |
0.304 |
|
| 2017 |
Gustmann H, Lefrancois D, Reuss AJ, Gophane DB, Braun M, Dreuw A, Sigurdsson ST, Wachtveitl J. Spin the light off: rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label. Physical Chemistry Chemical Physics : Pccp. 19: 26255-26264. PMID 28933471 DOI: 10.1039/C7Cp03975A |
0.341 |
|
| 2017 |
Prager S, Zech A, Wesolowski TA, Dreuw A. Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order. Journal of Chemical Theory and Computation. 13: 4711-4725. PMID 28862857 DOI: 10.1021/Acs.Jctc.7B00461 |
0.413 |
|
| 2017 |
Bohnwagner MV, Dreuw A. Regular Fluorescence of 4-Fluoro-N,N-dimethylaniline: No Charge Transfer and No Twisting. The Journal of Physical Chemistry. A. 121: 5834-5841. PMID 28727451 DOI: 10.1021/Acs.Jpca.7B05939 |
0.393 |
|
| 2017 |
Slavov C, Yang C, Schweighauser L, Wegner HA, Dreuw A, Wachtveitl J. Ultrafast excited-state deactivation dynamics of cyclotrisazobenzene - a novel type of UV-B absorber. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28586535 DOI: 10.1002/Cphc.201700384 |
0.367 |
|
| 2017 |
Bohnwagner MV, Burghardt I, Dreuw A. Regular and red-shifted fluorescence of the donor-acceptor compound 5-(1H-pyrrole-1-yl)thiophenecarbonitrile (TCN) is efficiently quenched by internal modes of thiophene. Physical Chemistry Chemical Physics : Pccp. 19: 13951-13959. PMID 28513677 DOI: 10.1039/C7Cp01460K |
0.368 |
|
| 2017 |
Yang C, Dreuw A. Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations. Journal of Computational Chemistry. PMID 28349599 DOI: 10.1002/Jcc.24794 |
0.386 |
|
| 2017 |
Stauch T, Dreuw A. Quantum Chemical Strain Analysis For Mechanochemical Processes. Accounts of Chemical Research. 50: 1041-1048. PMID 28339186 DOI: 10.1021/Acs.Accounts.7B00038 |
0.387 |
|
| 2017 |
Mewes SA, Plasser F, Dreuw A. Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory. The Journal of Physical Chemistry Letters. 8: 1205-1210. PMID 28230997 DOI: 10.1021/Acs.Jpclett.7B00157 |
0.357 |
|
| 2017 |
Kirschner S, Mewes JM, Bolte M, Lerner HW, Dreuw A, Wagner M. How boron doping shapes the optoelectronic properties of canonical and phenylene-containing oligoacenes - a combined experimental and theoretical investigation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28177163 DOI: 10.1002/Chem.201700056 |
0.402 |
|
| 2017 |
Krämer M, Bunz UH, Dreuw A. A Comprehensive Look at the Photochemistry of Tolane. The Journal of Physical Chemistry. A. PMID 28059517 DOI: 10.1021/Acs.Jpca.6B09596 |
0.365 |
|
| 2017 |
Faraji S, Dreuw A. Insights into Light-driven DNA Repair by Photolyases: Challenges and Opportunities for Electronic Structure Theory. Photochemistry and Photobiology. 93: 37-50. PMID 27925218 DOI: 10.1111/Php.12679 |
0.793 |
|
| 2017 |
Dreuw A, Sommerfeld T, Moiseyev N, Köppel H. Electrons and nuclei in motion: Correlation and dynamics in molecules Chemical Physics. 482: 1-2. DOI: 10.1016/J.Chemphys.2016.10.011 |
0.538 |
|
| 2017 |
Komainda A, Lefrancois D, Dreuw A, Köppel H. Theoretical study of the initial non-radiative 1 B → 2 A transition in the fluorescence quenching of s-trans-butadiene: Electronic structure methods and quantum dynamics Chemical Physics. 482: 27-38. DOI: 10.1016/J.Chemphys.2016.09.031 |
0.613 |
|
| 2017 |
Krauter CM, Schimmelpfennig B, Pernpointner M, Dreuw A. Algebraic diagrammatic construction for the polarization propagator with spin-orbit coupling Chemical Physics. 482: 286-293. DOI: 10.1016/J.Chemphys.2016.09.018 |
0.353 |
|
| 2016 |
Schmidt N, Wenzel J, Dreuw A, Fink RH, Hieringer W. Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene. The Journal of Chemical Physics. 145: 234307. PMID 28010107 DOI: 10.1063/1.4972013 |
0.344 |
|
| 2016 |
Mewes JM, Herbert JM, Dreuw A. On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution. Physical Chemistry Chemical Physics : Pccp. PMID 27995259 DOI: 10.1039/C6Cp05986D |
0.608 |
|
| 2016 |
Ma J, Mewes JM, Harris KT, Dore TM, Phillips DL, Dreuw A. Unravelling the early photochemical behavior of (8-substituted-7-hydroxyquinolinyl)methyl acetates through electronic structure theory and ultrafast transient absorption spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 27942621 DOI: 10.1039/C6Cp05499D |
0.422 |
|
| 2016 |
Stauch T, Dreuw A. Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis. Chemical Reviews. 116: 14137-14180. PMID 27767298 DOI: 10.1021/Acs.Chemrev.6B00458 |
0.39 |
|
| 2016 |
Knippenberg S, Gieseking RL, Rehn DR, Mukhopadhyay S, Dreuw A, Bredas JL. Benchmarking Post-Hartree Fock Methods to Describe the Nonlinear Optical Properties of Polymethines: An investigation of the accuracy of Algebraic Diagrammatic Construction (ADC) approaches. Journal of Chemical Theory and Computation. PMID 27715035 DOI: 10.1021/Acs.Jctc.6B00615 |
0.379 |
|
| 2016 |
Lefrancois D, Rehn DR, Dreuw A. Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator. The Journal of Chemical Physics. 145: 084102. PMID 27586899 DOI: 10.1063/1.4961298 |
0.369 |
|
| 2016 |
Fletcher K, Bunz UH, Dreuw A. Fluorescence Quenching of Benzaldehyde in Water via Hydrogen Atom Abstraction. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27305520 DOI: 10.1002/Cphc.201501059 |
0.367 |
|
| 2016 |
Prager S, Zech A, Aquilante F, Dreuw A, Wesolowski TA. First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order. The Journal of Chemical Physics. 144: 204103. PMID 27250275 DOI: 10.1063/1.4948741 |
0.402 |
|
| 2016 |
Hodecker M, Biczysko M, Dreuw A, Barone V. Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: the Role of Vibrational Effects. Journal of Chemical Theory and Computation. PMID 27159495 DOI: 10.1021/Acs.Jctc.6B00121 |
0.367 |
|
| 2016 |
Stauch T, Dreuw A. Predicting the Efficiency of Photoswitches Using Force Analysis. The Journal of Physical Chemistry Letters. 7: 1298-302. PMID 27003338 DOI: 10.1021/Acs.Jpclett.6B00455 |
0.361 |
|
| 2016 |
Slavov C, Yang C, Schweighauser L, Boumrifak C, Dreuw A, Wegner HA, Wachtveitl J. Connectivity matters - ultrafast isomerization dynamics of bisazobenzene photoswitches. Physical Chemistry Chemical Physics : Pccp. PMID 26996604 DOI: 10.1039/C6Cp00603E |
0.375 |
|
| 2016 |
Faraji S, Zhong D, Dreuw A. Characterization of the Intermediate in and Identification of the Repair Mechanism of (6-4) Photolesions by Photolyases. Angewandte Chemie (International Ed. in English). PMID 26996356 DOI: 10.1002/Anie.201511950 |
0.796 |
|
| 2016 |
Wenzel J, Dreuw A. Physical Properties, Exciton Analysis, and Visualization of Core-Excited States: An Intermediate State Representation Approach. Journal of Chemical Theory and Computation. 12: 1314-30. PMID 26845396 DOI: 10.1021/Acs.Jctc.5B01161 |
0.421 |
|
| 2016 |
Mewes SA, Mewes JM, Dreuw A, Plasser F. Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations. Physical Chemistry Chemical Physics : Pccp. 18: 2548-63. PMID 26700493 DOI: 10.1039/C5Cp07077E |
0.437 |
|
| 2016 |
Bohnwagner MV, Burghardt I, Dreuw A. Solvent Polarity Tunes the Barrier Height for Twisted Intramolecular Charge Transfer in N-Pyrrolobenzonitrile (PBN). The Journal of Physical Chemistry. A. 120: 14-27. PMID 26639634 DOI: 10.1021/Acs.Jpca.5B09115 |
0.359 |
|
| 2016 |
Dova D, Viglianti L, Mussini PR, Prager S, Dreuw A, Voituriez A, Licandro E, Cauteruccio S. Tetrathia[7]helicene Phosphorus Derivatives: Experimental and Theoretical Investigations of Electronic Properties, and Preliminary Applications as Organocatalysts Asian Journal of Organic Chemistry. 5: 537-549. DOI: 10.1002/Ajoc.201600025 |
0.373 |
|
| 2015 |
Meyer K, Liu Z, Müller N, Mewes JM, Dreuw A, Buckup T, Motzkus M, Pfeifer T. Signatures and control of strong-field dynamics in a complex system. Proceedings of the National Academy of Sciences of the United States of America. PMID 26647182 DOI: 10.1073/Pnas.1509201112 |
0.307 |
|
| 2015 |
Tuna D, Lefrancois D, Wolański Ł, Gozem S, Schapiro I, Andruniów T, Dreuw A, Olivucci M. Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model. Journal of Chemical Theory and Computation. 11: 5758-81. PMID 26642989 DOI: 10.1021/Acs.Jctc.5B00022 |
0.422 |
|
| 2015 |
You ZQ, Mewes JM, Dreuw A, Herbert JM. Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models. The Journal of Chemical Physics. 143: 204104. PMID 26627947 DOI: 10.1063/1.4936357 |
0.548 |
|
| 2015 |
Mewes SA, Plasser F, Dreuw A. Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters. The Journal of Chemical Physics. 143: 171101. PMID 26547149 DOI: 10.1063/1.4935178 |
0.394 |
|
| 2015 |
Powis I, Holland DM, Antonsson E, Patanen M, Nicolas C, Miron C, Schneider M, Soshnikov DY, Dreuw A, Trofimov AB. The influence of the bromine atom Cooper minimum on the photoelectron angular distributions and branching ratios of the four outermost bands of bromobenzene. The Journal of Chemical Physics. 143: 144304. PMID 26472376 DOI: 10.1063/1.4931642 |
0.308 |
|
| 2015 |
Schneider M, Soshnikov DY, Holland DM, Powis I, Antonsson E, Patanen M, Nicolas C, Miron C, Wormit M, Dreuw A, Trofimov AB. A fresh look at the photoelectron spectrum of bromobenzene: A third-order non-Dyson electron propagator study. The Journal of Chemical Physics. 143: 144103. PMID 26472359 DOI: 10.1063/1.4931643 |
0.421 |
|
| 2015 |
Lefrancois D, Wormit M, Dreuw A. Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz. The Journal of Chemical Physics. 143: 124107. PMID 26428996 DOI: 10.1063/1.4931653 |
0.388 |
|
| 2015 |
Plasser F, Thomitzni B, Bäppler SA, Wenzel J, Rehn DR, Wormit M, Dreuw A. Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation. Journal of Computational Chemistry. 36: 1609-20. PMID 26119286 DOI: 10.1002/Jcc.23975 |
0.421 |
|
| 2015 |
Wenzel J, Holzer A, Wormit M, Dreuw A. Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states. The Journal of Chemical Physics. 142: 214104. PMID 26049476 DOI: 10.1063/1.4921841 |
0.382 |
|
| 2015 |
Brisker-Klaiman D, Dreuw A. Explaining level inversion of the La and Lb States of indole and indole derivatives in polar solvents. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 1695-702. PMID 25802126 DOI: 10.1002/Cphc.201500073 |
0.337 |
|
| 2015 |
Dova D, Cauteruccio S, Prager S, Dreuw A, Graiff C, Licandro E. Chiral thiahelicene-based alkyl phosphine-borane complexes: synthesis, X-ray characterization, and theoretical and experimental investigations of optical properties. The Journal of Organic Chemistry. 80: 3921-8. PMID 25774697 DOI: 10.1021/Acs.Joc.5B00243 |
0.341 |
|
| 2015 |
Knippenberg S, Bohnwagner MV, Harbach PH, Dreuw A. Strong electronic coupling dominates the absorption and fluorescence spectra of covalently bound BisBODIPYs. The Journal of Physical Chemistry. A. 119: 1323-31. PMID 25635754 DOI: 10.1021/Acs.Jpca.5B00637 |
0.432 |
|
| 2015 |
Mewes JM, You ZQ, Wormit M, Kriesche T, Herbert JM, Dreuw A. Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution. The Journal of Physical Chemistry. A. 119: 5446-64. PMID 25629414 DOI: 10.1021/Jp511163Y |
0.587 |
|
| 2015 |
Plasser F, Dreuw A. High-level ab initio computations of the absorption spectra of organic iridium complexes. The Journal of Physical Chemistry. A. 119: 1023-36. PMID 25584785 DOI: 10.1021/Jp5122917 |
0.433 |
|
| 2015 |
Schelkle KM, Becht S, Faraji S, Petzoldt M, Müllen K, Buckup T, Dreuw A, Motzkus M, Hamburger M. Emission turn-on and solubility turn-off in conjugated polymers: one- and two-photon-induced removal of fluorescence-quenching solubilizing groups. Macromolecular Rapid Communications. 36: 31-7. PMID 25451983 DOI: 10.1002/Marc.201400562 |
0.767 |
|
| 2015 |
Krauter CM, Bernadotte S, Jacob CR, Pernpointner M, Dreuw A. Identification of Plasmons in Molecules with Scaled Ab Initio Approaches Journal of Physical Chemistry C. 119: 24564-24573. DOI: 10.1021/Acs.Jpcc.5B07659 |
0.381 |
|
| 2015 |
Holland DMP, Seddon EA, Trofimov AB, Gromov EV, Wormit M, Dreuw A, Korona T, De Oliveira N, Archer LE, Joyeux D. A study of the excited electronic states of normal and fully deuterated furan by photoabsorption spectroscopy and high-level ab initio calculations Journal of Molecular Spectroscopy. 315: 184-195. DOI: 10.1016/J.Jms.2015.03.002 |
0.383 |
|
| 2014 |
Wenzel J, Wormit M, Dreuw A. Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator. Journal of Chemical Theory and Computation. 10: 4583-98. PMID 26588152 DOI: 10.1021/Ct5006888 |
0.394 |
|
| 2014 |
Dreuw A, Beran GJ, Neugebauer J. Calculation of complex bio- and organic systems: from ground-state reactivity and spectroscopy to excited-state dynamics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3139-40. PMID 25302818 DOI: 10.1002/Cphc.201402644 |
0.763 |
|
| 2014 |
Krauter CM, Schirmer J, Jacob CR, Pernpointner M, Dreuw A. Plasmons in molecules: microscopic characterization based on orbital transitions and momentum conservation. The Journal of Chemical Physics. 141: 104101. PMID 25217898 DOI: 10.1063/1.4894266 |
0.42 |
|
| 2014 |
Harbach PH, Wormit M, Dreuw A. The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking. The Journal of Chemical Physics. 141: 064113. PMID 25134557 DOI: 10.1063/1.4892418 |
0.336 |
|
| 2014 |
Wenzel J, Wormit M, Dreuw A. Calculating core-level excitations and X-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator. Journal of Computational Chemistry. 35: 1900-15. PMID 25130619 DOI: 10.1002/Jcc.23703 |
0.393 |
|
| 2014 |
Plasser F, Bäppler SA, Wormit M, Dreuw A. New tools for the systematic analysis and visualization of electronic excitations. II. Applications. The Journal of Chemical Physics. 141: 024107. PMID 25027999 DOI: 10.1063/1.4885820 |
0.442 |
|
| 2014 |
Plasser F, Wormit M, Dreuw A. New tools for the systematic analysis and visualization of electronic excitations. I. Formalism. The Journal of Chemical Physics. 141: 024106. PMID 25027998 DOI: 10.1063/1.4885819 |
0.39 |
|
| 2014 |
Menning S, Krämer M, Duckworth A, Rominger F, Beeby A, Dreuw A, Bunz UH. Bridged tolanes: a twisted tale. The Journal of Organic Chemistry. 79: 6571-8. PMID 24937689 DOI: 10.1021/Jo5010235 |
0.349 |
|
| 2014 |
Mewes JM, Jovanović V, Marian CM, Dreuw A. On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory. Physical Chemistry Chemical Physics : Pccp. 16: 12393-406. PMID 24827580 DOI: 10.1039/C4Cp01232A |
0.439 |
|
| 2014 |
Stauch T, Dreuw A. A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules. The Journal of Chemical Physics. 140: 134107. PMID 24712780 DOI: 10.1063/1.4870334 |
0.364 |
|
| 2014 |
Kohl-Landgraf J, Buhr F, Lefrancois D, Mewes JM, Schwalbe H, Dreuw A, Wachtveitl J. Mechanism of the photoinduced uncaging reaction of puromycin protected by a 6-nitroveratryloxycarbonyl group. Journal of the American Chemical Society. 136: 3430-8. PMID 24517286 DOI: 10.1021/Ja410594Y |
0.39 |
|
| 2014 |
Prager S, Burghardt I, Dreuw A. Ultrafast C(Spiro)-O dissociation via a conical intersection drives spiropyran to merocyanine photoswitching. The Journal of Physical Chemistry. A. 118: 1339-49. PMID 24467195 DOI: 10.1021/Jp4088942 |
0.351 |
|
| 2014 |
Faraji S, Dreuw A. Physicochemical mechanism of light-driven DNA repair by (6-4) photolyases Annual Review of Physical Chemistry. 65: 275-292. PMID 24364918 DOI: 10.1146/Annurev-Physchem-040513-103626 |
0.778 |
|
| 2014 |
Wormit M, Rehn DR, Harbach PHP, Wenzel J, Krauter CM, Epifanovsky E, Dreuw A. Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator Molecular Physics. 112: 774-784. DOI: 10.1080/00268976.2013.859313 |
0.404 |
|
| 2014 |
Fletcher K, Dreuw A, Faraji S. Potential energy surfaces and approximate kinetic model for the excited state dynamics of Pigment Yellow 101 Computational and Theoretical Chemistry. 1040: 177-185. DOI: 10.1016/J.Comptc.2014.04.003 |
0.801 |
|
| 2014 |
Dreuw A, Wormit M. The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states Wiley Interdisciplinary Reviews: Computational Molecular Science. 5: 82-95. DOI: 10.1002/Wcms.1206 |
0.411 |
|
| 2013 |
Harbach PH, Schneider M, Faraji S, Dreuw A. Intermolecular Coulombic Decay in Biology: The Initial Electron Detachment from FADH(-) in DNA Photolyases. The Journal of Physical Chemistry Letters. 4: 943-9. PMID 26291360 DOI: 10.1021/Jz400104H |
0.801 |
|
| 2013 |
García-Fernández P, Andjelković L, Zlatar M, Gruden-Pavlović M, Dreuw A. A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory. The Journal of Chemical Physics. 139: 174101. PMID 24206281 DOI: 10.1063/1.4827398 |
0.389 |
|
| 2013 |
Epifanovsky E, Wormit M, Ku? T, Landau A, Zuev D, Khistyaev K, Manohar P, Kaliman I, Dreuw A, Krylov AI. New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. Journal of Computational Chemistry. 34: 2293-2309. PMID 24159628 DOI: 10.1002/Jcc.23377 |
0.565 |
|
| 2013 |
Dreuw A, Faraji S. A quantum chemical perspective on (6-4) photolesion repair by photolyases Physical Chemistry Chemical Physics. 15: 19957-19969. PMID 24145385 DOI: 10.1039/C3Cp53313A |
0.799 |
|
| 2013 |
Faraji S, Groenhof G, Dreuw A. Combined QM/MM investigation on the light-driven electron-induced repair of the (6-4) thymine dimer catalyzed by DNA photolyase Journal of Physical Chemistry B. 117: 10071-10079. PMID 23915283 DOI: 10.1021/Jp401662Z |
0.797 |
|
| 2013 |
Faraji S, Wirz L, Dreuw A. Quantum chemical study of the enzymatic repair of T(6-4)C/C(6-4)T UV-photolesions by DNA photolyases Chemphyschem. 14: 2817-2824. PMID 23821498 DOI: 10.1002/Cphc.201300223 |
0.782 |
|
| 2013 |
Cauteruccio S, Loos A, Bossi A, Blanco Jaimes MC, Dova D, Rominger F, Prager S, Dreuw A, Licandro E, Hashmi AS. Gold(I) complexes of tetrathiaheterohelicene phosphanes. Inorganic Chemistry. 52: 7995-8004. PMID 23815095 DOI: 10.1021/Ic4005533 |
0.333 |
|
| 2013 |
Wenzel J, Dreuw A, Burghardt I. Charge and energy transfer in a bithiophene perylenediimide based donor-acceptor-donor system for use in organic photovoltaics. Physical Chemistry Chemical Physics : Pccp. 15: 11704-16. PMID 23753008 DOI: 10.1039/C3Cp51402A |
0.428 |
|
| 2013 |
Mewes JM, Dreuw A. On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds. Physical Chemistry Chemical Physics : Pccp. 15: 6691-8. PMID 23487251 DOI: 10.1039/C3Cp44338H |
0.415 |
|
| 2013 |
Krauter CM, Pernpointner M, Dreuw A. Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order. The Journal of Chemical Physics. 138: 044107. PMID 23387568 DOI: 10.1063/1.4776675 |
0.365 |
|
| 2013 |
Menning S, Krämer M, Coombs BA, Rominger F, Beeby A, Dreuw A, Bunz UH. Twisted tethered tolanes: unanticipated long-lived phosphorescence at 77 K. Journal of the American Chemical Society. 135: 2160-3. PMID 23346929 DOI: 10.1021/Ja400416R |
0.33 |
|
| 2013 |
Harbach PHP, Schneider M, Faraji S, Dreuw A. Intermolecular coulombic decay in biology: The initial electron detachment from FADH- in DNA photolyases Journal of Physical Chemistry Letters. 4: 943-949. DOI: 10.1021/jz400104h |
0.792 |
|
| 2012 |
Knippenberg S, Schneider M, Mangal P, Dreuw A. The molecular mechanism of photochromism in photo-enolizable quinoline and napthyridine derivatives. The Journal of Physical Chemistry. A. 116: 12321-9. PMID 23186587 DOI: 10.1021/Jp3097692 |
0.377 |
|
| 2012 |
Mewes JM, Pepler E, Wachtveitl J, Dreuw A. Combined theoretical and experimental investigation of the photodecarboxylation of nitrophenylacetates and its implications for the design of improved ortho-nitrobenzylic caging groups. The Journal of Physical Chemistry. A. 116: 11846-62. PMID 23136889 DOI: 10.1021/Jp3071629 |
0.408 |
|
| 2012 |
Dreuw A, Polkehn MA, Binder R, Heckel A, Knippenberg S. Computational design of improved two-photon active caging compounds based on nitrodibenzofuran. Journal of Computational Chemistry. 33: 1797-805. PMID 22618511 DOI: 10.1002/Jcc.23007 |
0.304 |
|
| 2012 |
Knippenberg S, Rehn DR, Wormit M, Starcke JH, Rusakova IL, Trofimov AB, Dreuw A. Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: two-photon absorption spectra. The Journal of Chemical Physics. 136: 064107. PMID 22360169 DOI: 10.1063/1.3682324 |
0.407 |
|
| 2012 |
Gard MN, Zucchero AJ, Kuzmanich G, Oelsner C, Guldi D, Dreuw A, Bunz UH, Garcia-Garibay MA. Cruciforms' polarized emission confirms disjoint molecular orbitals and excited states. Organic Letters. 14: 1000-3. PMID 22304697 DOI: 10.1021/Ol203321M |
0.412 |
|
| 2012 |
Faraji S, Dreuw A. Proton-transfer-steered mechanism of photolesion repair by (6-4)-photolyases Journal of Physical Chemistry Letters. 3: 227-230. DOI: 10.1021/Jz201587V |
0.802 |
|
| 2011 |
Knippenberg S, Eisenbrandt P, Šištík L, Slavíček P, Dreuw A. Simulation of photoelectron spectra using the reflection principle in combination with unrestricted excitation ADC2 to assess the accuracy of excited-state calculations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3180-91. PMID 22021222 DOI: 10.1002/Cphc.201100485 |
0.375 |
|
| 2011 |
Neumann K, Verhoefen MK, Mewes JM, Dreuw A, Wachtveitl J. Investigating the CO2 uncaging mechanism of nitrophenylacetates by means of fs-IR spectroscopy and quantum chemical calculations. Physical Chemistry Chemical Physics : Pccp. 13: 17367-77. PMID 21887424 DOI: 10.1039/C1Cp21721F |
0.378 |
|
| 2011 |
Mewes JM, Neumann K, Verhoefen MK, Wille G, Wachtveitl J, Dreuw A. Molecular mechanism of uncaging CO2 from nitrophenylacetate provides general guidelines for improved ortho-nitrobenzyl cages. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 2077-80. PMID 21656637 DOI: 10.1002/Cphc.201100322 |
0.332 |
|
| 2011 |
Liu W, Settels V, Harbach PH, Dreuw A, Fink RF, Engels B. 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. Journal of Computational Chemistry. 32: 1971-81. PMID 21484836 DOI: 10.1002/Jcc.21781 |
0.451 |
|
| 2011 |
Knippenberg S, Kunitski M, Dreuw A. Large Amplitude Motions in Cyclopentene and 1-Butene: Quantum Chemical Insights into the Ground- and Excited State Potential Energy Surfaces Zeitschrift FüR Physikalische Chemie. 225: 525-539. DOI: 10.1524/Zpch.2011.0096 |
0.382 |
|
| 2011 |
Kunitski M, Knippenberg S, Dreuw A, Brutschy B. The conformational stability of gaseous 1-butene studied by femtosecond nonlinear spectroscopy and ab initio calculations Vibrational Spectroscopy. 56: 13-18. DOI: 10.1016/J.Vibspec.2010.07.006 |
0.322 |
|
| 2010 |
Plötner J, Tozer DJ, Dreuw A. Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation. 6: 2315-24. PMID 26613488 DOI: 10.1021/Ct1001973 |
0.405 |
|
| 2010 |
Dutoi AD, Cederbaum LS, Wormit M, Starcke JH, Dreuw A. Tracing molecular electronic excitation dynamics in real time and space. The Journal of Chemical Physics. 132: 144302. PMID 20405991 DOI: 10.1063/1.3353161 |
0.807 |
|
| 2010 |
Kunitski M, Knippenberg S, Gelin M, Riehn C, Dreuw A, Brutschy B. Ring-puckering motion in cyclopentene studied by time-resolved rotational coherence spectroscopy and ab initio calculations. Physical Chemistry Chemical Physics : Pccp. 12: 8190-200. PMID 20390150 DOI: 10.1039/B925388B |
0.314 |
|
| 2010 |
Starcke JH, Wormit M, Dreuw A. Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations. The Journal of Chemical Physics. 131: 144311. PMID 19831445 DOI: 10.1063/1.3246350 |
0.388 |
|
| 2010 |
Plötner J, Dreuw A. Molecular mechanism of the Z/E-photoisomerization of hemithioindigo hemistilbene. The Journal of Physical Chemistry. A. 113: 11882-7. PMID 19780604 DOI: 10.1021/jp903156j |
0.307 |
|
| 2010 |
Dreuw A, Plötner J, Wormit M, Head-Gordon M, Dean Dutoi A. An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory Zeitschrift Fur Physikalische Chemie. 224: 311-324. DOI: 10.1524/Zpch.2010.6107 |
0.462 |
|
| 2010 |
Knippenberg S, Starcke JH, Wormit M, Dreuw A. The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order Molecular Physics. 108: 2801-2813. DOI: 10.1080/00268976.2010.526643 |
0.432 |
|
| 2010 |
Liu F, Gan Z, Shao Y, Hsu CP, Dreuw A, Head-Gordon M, Miller BT, Brooks BR, Yu JG, Furlani TR, Kong J. A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation Molecular Physics. 108: 2791-2800. DOI: 10.1080/00268976.2010.526642 |
0.754 |
|
| 2010 |
Harbach PHP, Borowka J, Bohnwagner M, Dreuw A. DNA (6−4) Photolesion Repair Occurs in the Electronic Ground State of the TT Dinucleotide Dimer Radical Anion The Journal of Physical Chemistry Letters. 1: 2556-2560. DOI: 10.1021/Jz100898X |
0.381 |
|
| 2010 |
Harbach PH, Dreuw A. A fresh look at excitonically coupled chromophores from a Jahn–Teller perspective Chemical Physics. 377: 78-85. DOI: 10.1016/J.Chemphys.2010.08.018 |
0.369 |
|
| 2010 |
Amarie S, Förster U, Gildenhoff N, Dreuw A, Wachtveitl J. Excited state dynamics of the astaxanthin radical cation Chemical Physics. 373: 8-14. DOI: 10.1016/J.Chemphys.2010.01.017 |
0.314 |
|
| 2010 |
Dreuw A, Starcke JH, Wachtveitl J. Excited state properties of the astaxanthin radical cation: A quantum chemical study Chemical Physics. 373: 2-7. DOI: 10.1016/J.Chemphys.2009.12.010 |
0.392 |
|
| 2010 |
Zint N, Dreuw A, Cederbaum LS. ChemInform Abstract: Gas-Phase Stability of Derivatives of the closo-Hexaborate Dianion B6H2-6. Cheminform. 33: no-no. DOI: 10.1002/chin.200229001 |
0.437 |
|
| 2010 |
Dreuw A, Cederbaum LS. ChemInform Abstract: Electron Emission from N(BF3)3-4 Hindered by a Sphere of Negative Charges. Cheminform. 33: no-no. DOI: 10.1002/chin.200204001 |
0.498 |
|
| 2010 |
DREUW A, SOMMERFELD T, CEDERBAUM LS. ChemInform Abstract: Stable, Free, Dianionic Silicon-Carbon Clusters. Cheminform. 28: no-no. DOI: 10.1002/chin.199745001 |
0.453 |
|
| 2009 |
Nosenko Y, Kunitski M, Riehn C, Harbach PH, Dreuw A, Brutschy B. The structure of adenine monohydrates studied by femtosecond multiphoton ionization detected IR spectroscopy and quantum chemical calculations. Physical Chemistry Chemical Physics : Pccp. 12: 863-70. PMID 20066371 DOI: 10.1039/B914236C |
0.384 |
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| 2009 |
Wormit M, Harbach PH, Mewes JM, Amarie S, Wachtveitl J, Dreuw A. Excitation energy transfer and carotenoid radical cation formation in light harvesting complexes - a theoretical perspective. Biochimica Et Biophysica Acta. 1787: 738-46. PMID 19366605 DOI: 10.1016/J.Bbabio.2009.01.021 |
0.356 |
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| 2009 |
Amarie S, Wilk L, Barros T, Kühlbrandt W, Dreuw A, Wachtveitl J. Properties of zeaxanthin and its radical cation bound to the minor light-harvesting complexes CP24, CP26 and CP29. Biochimica Et Biophysica Acta. 1787: 747-52. PMID 19248759 DOI: 10.1016/J.Bbabio.2009.02.006 |
0.38 |
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| 2009 |
Kuleff AI, Dreuw A. Theoretical description of charge migration with a single Slater-determinant and beyond. The Journal of Chemical Physics. 130: 034102. PMID 19173505 DOI: 10.1063/1.3058899 |
0.347 |
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| 2009 |
Starcke JH, Wormit M, Dreuw A. Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules. The Journal of Chemical Physics. 130: 024104. PMID 19154016 DOI: 10.1063/1.3048877 |
0.414 |
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| 2009 |
Zakharov M, Krauss O, Nosenko Y, Brutschy B, Dreuw A. Specific microsolvation triggers dissociation-mediated anomalous red-shifted fluorescence in the gas phase. Journal of the American Chemical Society. 131: 461-9. PMID 19072655 DOI: 10.1021/Ja800528P |
0.336 |
|
| 2009 |
Zakharov M, Masunov AE, Dreuw A. Water deficient environment accelerates proton exchange: Acetone-water reaction catalyzed by calix[4]hydroquinone nanotubes Journal of Physical Chemistry C. 113: 10395-10401. DOI: 10.1021/Jp900223N |
0.357 |
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| 2009 |
Dreuw A, Harbach PHP, Mewes JM, Wormit M. Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures Theoretical Chemistry Accounts. 125: 419-426. DOI: 10.1007/S00214-009-0680-3 |
0.384 |
|
| 2008 |
Amarie S, Arefe K, Starcke JH, Dreuw A, Wachtveitl J. Identification of an additional low-lying excited state of carotenoid radical cations. The Journal of Physical Chemistry. B. 112: 14011-7. PMID 18842013 DOI: 10.1021/Jp806030Y |
0.417 |
|
| 2008 |
Zakharov M, Masunov AE, Dreuw A. Catalytic role of calix[4]hydroquinone in acetone-water proton exchange: A quantum chemical study of proton transfer via keto-enol tautomerism Journal of Physical Chemistry A. 112: 10405-10412. PMID 18800781 DOI: 10.1021/Jp8049813 |
0.303 |
|
| 2008 |
Schirmer J, Dreuw A. Reply to “Comment on ‘Critique of the foundations of time-dependent density-functional theory’ ” Physical Review A. 78. DOI: 10.1103/Physreva.78.056502 |
0.302 |
|
| 2008 |
Plötner J, Dreuw A. Pigment Yellow 101: A showcase for photo-initiated processes in medium-sized molecules Chemical Physics. 347: 472-482. DOI: 10.1016/J.Chemphys.2007.10.020 |
0.427 |
|
| 2007 |
Dreuw A, Wormit M. Simple replacement of violaxanthin by zeaxanthin in LHC-II does not cause chlorophyll fluorescence quenching. Journal of Inorganic Biochemistry. 102: 458-65. PMID 18177943 DOI: 10.1016/J.Jinorgbio.2007.09.013 |
0.335 |
|
| 2007 |
Wormit M, Dreuw A. Quantum chemical insights in energy dissipation and carotenoid radical cation formation in light harvesting complexes. Physical Chemistry Chemical Physics : Pccp. 9: 2917-31. PMID 17551615 DOI: 10.1039/B703028B |
0.431 |
|
| 2007 |
Wormit M, Dreuw A. Carotenoid radical cation formation in LH2 of purple bacteria: a quantum chemical study. The Journal of Physical Chemistry. B. 110: 24200-6. PMID 17125392 DOI: 10.1021/Jp064568R |
0.418 |
|
| 2007 |
Dreuw A. Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 2259-74. PMID 17009357 DOI: 10.1002/Cphc.200600064 |
0.419 |
|
| 2007 |
Dreuw A. Influence of geometry relaxation on the energies of the S1 and S2 states of violaxanthin, zeaxanthin, and lutein. The Journal of Physical Chemistry. A. 110: 4592-9. PMID 16571067 DOI: 10.1021/Jp057385Y |
0.374 |
|
| 2007 |
Schirmer J, Dreuw A. Critique of the foundations of time-dependent density-functional theory Physical Review A. 75. DOI: 10.1103/Physreva.75.022513 |
0.344 |
|
| 2006 |
Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Dreuw A, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A |
0.732 |
|
| 2006 |
Plötner J, Dreuw A. Solid state fluorescence of Pigment Yellow 101 and derivatives: a conserved property of the individual molecules. Physical Chemistry Chemical Physics : Pccp. 8: 1197-204. PMID 16633600 DOI: 10.1039/B514815D |
0.328 |
|
| 2006 |
Dreuw A, Head-Gordon M. Comment on: ‘Failure of time-dependent density functional methods for excitations in spatially separated systems’ by Wolfgang Hieringer and Andreas Görling Chemical Physics Letters. 426: 231-233. DOI: 10.1016/J.Cplett.2006.05.077 |
0.491 |
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| 2006 |
Starcke JH, Wormit M, Schirmer J, Dreuw A. How much double excitation character do the lowest excited states of linear polyenes have? Chemical Physics. 329: 39-49. DOI: 10.1016/J.Chemphys.2006.07.020 |
0.379 |
|
| 2005 |
Dreuw A, Head-Gordon M. Single-reference ab initio methods for the calculation of excited states of large molecules. Chemical Reviews. 105: 4009-37. PMID 16277369 DOI: 10.1021/Cr0505627 |
0.545 |
|
| 2005 |
Dreuw A, Fleming GR, Head-Gordon M. Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants. Biochemical Society Transactions. 33: 858-62. PMID 16042614 DOI: 10.1042/Bst0330858 |
0.55 |
|
| 2004 |
Dreuw A, Head-Gordon M. Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes. Journal of the American Chemical Society. 126: 4007-16. PMID 15038755 DOI: 10.1021/ja039556n |
0.477 |
|
| 2004 |
Ugalde JM, Dunietz B, Dreuw A, Head-Gordon M, Boyd RJ. The spin dependence of the spatial size of Fe(II) and of the structure of Fe(II)-porphyrins Journal of Physical Chemistry A. 108: 4653-4657. DOI: 10.1021/Jp0489119 |
0.452 |
|
| 2004 |
Dreuw A, Worth GA, Cederbaum LS, Head-Gordon M. Ultrafast Photoinitiated Long-Range Electron Transfer in Cyclophane-Bridged Zincporphyrin−Quinone Complexes via Conical Intersections The Journal of Physical Chemistry B. 108: 19049-19055. DOI: 10.1021/Jp048244J |
0.692 |
|
| 2003 |
Dreuw A, Weisman JL, Head-Gordon M. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange Journal of Chemical Physics. 119: 2943-2946. DOI: 10.1063/1.1590951 |
0.781 |
|
| 2003 |
Dreuw A, Fleming GR, Head-Gordon M. Chlorophyll fluorescence quenching by xanthophylls Physical Chemistry Chemical Physics. 5: 3247-3256. DOI: 10.1039/B304944B |
0.571 |
|
| 2003 |
Dreuw A, Fleming GR, Head-Gordon M. Charge-Transfer State as a Possible Signature of a Zeaxanthin−Chlorophyll Dimer in the Non-photochemical Quenching Process in Green Plants The Journal of Physical Chemistry B. 107: 6500-6503. DOI: 10.1021/Jp034562R |
0.564 |
|
| 2002 |
Dreuw A, Dunietz BD, Head-Gordon M. Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin. Journal of the American Chemical Society. 124: 12070-1. PMID 12371827 DOI: 10.1021/Ja026916I |
0.535 |
|
| 2002 |
Dreuw A, Zint N, Cederbaum LS. Dianionic tetraborates do exist as stable entities. Journal of the American Chemical Society. 124: 10903-10. PMID 12207546 DOI: 10.1021/Ja020682L |
0.587 |
|
| 2002 |
Zint N, Dreuw A, Cederbaum LS. Gas-phase stability of derivatives of the closo-hexaborate dianion B(6)H(6)(2-). Journal of the American Chemical Society. 124: 4910-7. PMID 11971742 DOI: 10.1021/ja012681j |
0.461 |
|
| 2002 |
Feuerbacher S, Dreuw A, Cederbaum LS. Cyclic carbon cluster dianions and their aromaticity. Journal of the American Chemical Society. 124: 3163-8. PMID 11902905 DOI: 10.1021/Ja0123002 |
0.494 |
|
| 2002 |
Dreuw A, Cederbaum LS. Multiply charged anions in the gas phase. Chemical Reviews. 102: 181-200. PMID 11782132 DOI: 10.1021/Cr0104227 |
0.509 |
|
| 2002 |
Gnaser H, Dreuw A, Cederbaum LS. Discovery of a new class of stable gas-phase dianions: Mixed oxygen–carbon cluster OCn2− (n=5–19) The Journal of Chemical Physics. 117: 7002-7009. DOI: 10.1063/1.1506908 |
0.537 |
|
| 2002 |
Dreuw A, Sommerfeld T, Cederbaum LS. Short- and long-lived electronic states of BF− The Journal of Chemical Physics. 116: 6039-6044. DOI: 10.1063/1.1460868 |
0.603 |
|
| 2002 |
Dreuw A, Schweinsberg H, Cederbaum LS. Long-lived Gas-phase Dianions Containing Tetrahedrally Coordinated Oxygen Atoms: O(BN) and O(C2) The Journal of Physical Chemistry A. 106: 1406-1408. DOI: 10.1021/Jp013377F |
0.519 |
|
| 2001 |
Dreuw A, Cederbaum LS. Erratum: Nature of the repulsive Coulomb barrier in multiply charged negative ions [Phys. Rev. A63, 012501 (2000)] Physical Review A. 63. DOI: 10.1103/PhysRevA.63.049904 |
0.453 |
|
| 2000 |
Dreuw A, Cederbaum LS. Nature of the repulsive Coulomb barrier in multiply charged negative ions Physical Review A. 63. DOI: 10.1103/Physreva.63.012501 |
0.512 |
|
| 2000 |
Dreuw A, Cederbaum LS. Tunnelling lifetimes of metastable and binding properties of stable covalent BeCn2− (n=4,6) dianions The Journal of Chemical Physics. 112: 7400-7408. DOI: 10.1063/1.481340 |
0.465 |
|
| 1999 |
Dreuw A, Cederbaum LS. Long-lived high-spin states of small anions:6Πstate ofCO− Physical Review A. 59: 2702-2706. DOI: 10.1103/Physreva.59.2702 |
0.592 |
|
| 1999 |
Dreuw A, Cederbaum LS. Long-lived high-spin states of CO2-: loosely bound complexes between C-and O2 Journal of Physics B: Atomic, Molecular and Optical Physics. 32: L665-L672. DOI: 10.1088/0953-4075/32/23/102 |
0.519 |
|
| 1999 |
Dreuw A, Cederbaum LS. Anions made of cations and dianions: [CsC9]− and [CsC7]− The Journal of Chemical Physics. 111: 1467-1476. DOI: 10.1063/1.479405 |
0.433 |
|
| 1999 |
Dreuw A, Cederbaum L. Long-lived high-spin sextet states of N2− International Journal of Mass Spectrometry. 188: 199-204. DOI: 10.1016/S1387-3806(99)00039-1 |
0.481 |
|
| 1998 |
Dreuw A, Sommerfeld T, Cederbaum LS. Mixed silicon–carbon dianions and their stability in the gas phase The Journal of Chemical Physics. 109: 2727-2736. DOI: 10.1063/1.476871 |
0.582 |
|
| 1998 |
Dreuw A, Sommerfeld T, Cederbaum LS. Possible long-lived quartet resonance states of CO − Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 100: 60-64. DOI: 10.1007/S002140050366 |
0.584 |
|
| 1997 |
Dreuw A, Sommerfeld T, Cederbaum LS. Stable Free Dianionic SilicoCarbon Clusters Angewandte Chemie International Edition in English. 36: 1889-1891. DOI: 10.1002/Anie.199718891 |
0.519 |
|
| 1997 |
Dreuw A, Sommerfeld T, Cederbaum LS. Stabile freie dianionische Silicium-Kohlenstoff-Cluster Angewandte Chemie. 109: 1949-1951. DOI: 10.1002/Ange.19971091719 |
0.506 |
|
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