heiBIB: Dreuw, Andreas

Dreuw, Andreas Prof.; Dr. rer. nat.Universität HeidelbergHeidelberg

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deutsch (4)

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Publikationen in heiBIB

Jester, Fabian: Diels-Alder reactivity of triisopropylsilyl ethynyl substituted acenes / Fabian Jester, Tobias Kaczun, Steffen Maier, Paul Meiners, Svenja Weigold, Frank Rominger, Andreas D… , January 9, 2025. - 6 S. : Illustrationen
In: Chemistry - a European journal, ISSN 1521-3765. 31(2025), 2, Artikel-ID e202403522, Seite 1-6
DOI: 10.1002/chem.202403522
Oberhof, Nils: Searching the chemical space of hetero-atom bridged norbornadienes / Nils Oberhof, Andreas Erbs Hillers-Bendtsen, Oscar Berlin Obel, Karoline Schjelde, Kurt V. Mikkelsen… , 2025. - 7 S. : Illustrationen
In: Physical chemistry, chemical physics, ISSN 1463-9084. 27(2024), 1, Seite 96-102
DOI: 10.1039/D4CP04179H
Fuchs, Kathleen: Azaacene diradicals based on non-kekulé meta-quinodimethane with large two-photon cross-sections in the infrared spectral region / Kathleen Fuchs, Nils Oberhof, Gabriel Sauter, Audrey Pollien, Kerstin Brödner, Frank Rominger, Jan F… , November 25, 2024. - 7 S. : Illustrationen
In: Angewandte Chemie, ISSN 1521-3773. 63(2024), 48 vom: Nov., Artikel-ID e202406384, Seite 1-7
DOI: 10.1002/anie.202406384
Elter, Maximilian: Breaking strong alkynyl-phenyl bonds : poly(para-phenylene ethynylene)s under mechanical stress / Maximilian Elter, Matthias Brosz, Daniel Sucerquia, Andrei Kuzhelev, Denis C. Kiesewetter, Markus Ku… , 2024. - 6 S. : Illustrationen, Diagramme
In: Journal of the American Chemical Society, ISSN 1520-5126. 146(2024), 40, Seite 27594-27599
DOI: 10.1021/jacs.4c08765
Jester, Fabian: Diels-Alder reactivity of triisopropylsilyl ethynyl substituted acenes [data] / Fabian Jester, Tobias Kaczun, Steffen Maier, Paul Meiners, Svenja Weigold, Frank Rominger, Andreas D… . -
Heidelberg: Universität, 2024-10-17. - 1 Online-Ressource (5 Files)
DOI: 10.11588/DATA/HCEAB4
Rehn, Dirk R.: Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third order / Dirk R. Rehn, Andreas Fink, Adrian L. Dempwolff, Andreas Dreuw, 25 September 2024. - 8 S.
In: The journal of physical chemistry, ISSN 1520-5215. 128(2024), 40, special issue, Seite 8795-8802
DOI: 10.1021/acs.jpca.4c04435
Ajdari, Mohsen: Electronic properties of interfaces between N-Heterotriangulene donors and strong tetracyanoquinodimethane acceptors / Mohsen Ajdari, Ronja Pappenberger, Christian Walla, Ina Michalsky, Friedrich Maaß, Milan Kivala, And… , August 29, 2024. - 8 S. : Illustrationen
In: The journal of physical chemistry, ISSN 1932-7455. 128(2024), 34 vom: Aug., Seite 14399-14406
DOI: 10.1021/acs.jpcc.4c02405
Jocic, Angelina: Control of photoinduced charge transfer through selective cyanation of spirofluorene-bridged N-heterotriangulenes / Angelina Jocic, Danyellen Galindo, Anna Weidlich, Jonathan Zerhoch, Frank Rominger, Tiago Buckup, Fe… , September 23, 2024. - 8 S. : Illustrationen
In: Advanced optical materials, ISSN 2195-1071. 12(2024), 27 vom: Sept., Artikel-ID 2401656, Seite 1-8
DOI: 10.1002/adom.202401656
Kulahlioglu, Adem Halil: Dense-sparse quantum Monte Carlo algebraic diagrammatic construction and importance ranking / Adem Halil Kulahlioglu and Andreas Dreuw, 28 May 2024. - 18 S. : Illustrationen
In: The journal of chemical physics, ISSN 1089-7690. 160(2024), 20 vom: Mai, Artikel-ID 204111, Seite 1-18
DOI: 10.1063/5.0209137
Saßmannshausen, Torben: Wavelength selective photocontrol of hybrid azobenzene-spiropyran photoswitches with overlapping chromophores / Torben Saßmannshausen, Anne Kunz, Nils Oberhof, Friederike Schneider, Chavdar Slavov, Andreas Dreuw,… , March 4, 2024. - 9 S. : Illustrationen
In: Angewandte Chemie, ISSN 1521-3773. 63(2024), 10 vom: März, Artikel-ID e202314112, Seite 1-9
DOI: 10.1002/anie.202314112
Fuchs, Kathleen: Azaacene diradicals based on Non-Kekulé meta-quinodimethane with large two-photon cross-sections in the infrared spectral region / Kathleen Fuchs, Nils Oberhof, Gabriel Sauter, Audrey Pollien, Kerstin Brödner, Frank Rominger, Jan F… , 27 August 2024. - 9 S. : Illustrationen
In: Angewandte Chemie, ISSN 1521-3773. (2024), Artikel-ID e202406384, Seite 1-9
DOI: 10.1002/anie.202406384
Fuchs, Kathleen: Azaacene diradicals based on Non-Kekulé meta-quinodimethane with large two-photon cross-sections in the infrared spectral region [data] / KathleenFuchs, Nils Oberhof, Gabriel Sauter, Audrey Pollien, Kerstin Brödner, Frank Rominger, Jan Fr… . -
Heidelberg: Universität, 2024-09-17. - 1 Online-Ressource (8 Files)
DOI: 10.11588/data/R3IMSQ
Leitner, Jonas: Fourth-order algebraic diagrammatic construction for electron detachment and attachment : the IP- and EA-ADC(4) methods / Jonas Leitner, Adrian L. Dempwolff, and Andreas Dreuw, 12 September 2024. - 11 S. : Illustrationen
In: The journal of physical chemistry, ISSN 1520-5215. 128(2024), 36 vom: Sept., Seite 7680-7690
DOI: 10.1021/acs.jpca.4c03037
Ajdari, Mohsen: Influence of core substitution on the electronic structure of benzobisthiadiazoles / Mohsen Ajdari, Ronja Pappenberger, Caja Annweiler, Tobias Kaczun, Leon Müller, Larissa Winkelmann, L… , 7 March 2024. - 10 S. : Illustrationen
In: The journal of physical chemistry, ISSN 1932-7455. 128(2024), 9 vom: März, Seite 4060-4069
DOI: 10.1021/acs.jpcc.3c08253
Ajdari, Mohsen: Influence of core halogenation on the electronic structure of naphthothiadiazole derivatives [data] / Mohsen Ajdari, Felix Landwehr, Marvin Hoffmann, Hendrik Hoffmann, Uwe H.F. Bunz, Andreas Dreuw, Petr… . -
Heidelberg: Universität, 2024-03-27. - 1 Online-Ressource (17 Files)
DOI: 10.11588/data/BKMRYG
Hoffmann, Marvin: Influence of N-introduction in pentacene on the electronic structure and excited electronic states [data] / Marvin Hoffmann, Mohsen Ajdari, Felix Landwehr, Olena Tverskoy, Uwe H.F. Bunz, Andreas Dreuw, Petra … . -
Heidelberg: Universität, 2024-03-27. - 1 Online-Ressource (9 Files)
DOI: 10.11588/data/TUQIHY
Ajdari, Mohsen: Impact of connectivity on the electronic structure of N-heterotriangulenes [data] / Mohsen Ajdari, Ronja Pappenberger, Christian Walla, Marvin Hoffmann, Ina Michalsky, Milan Kivala, An… . -
Heidelberg: Universität, 2024-03-27. - 1 Online-Ressource (15 Files)
DOI: 10.11588/data/CG6QFT
Schmitt, Tanja: Characteristics and long-term kinetics of an azobenzene derivative and a donor-acceptor Stenhouse adduct as orthogonal photoswitches / Tanja Schmitt, Christian Huck, Nils Oberhof, Li-Yun Hsu, Eva Blasco, Andreas Dreuw and Petra Tegeder, 8 February 2024. - 13 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 26(2024), 8 vom: Feb., Seite 7190-7202
DOI: 10.1039/D3CP05786K
Dreuw, Andreas: Influence of N-introduction on the electronic structure and properties of polyacenes : experiment and quantum chemistry in concert [research data] / Andreas Dreuw, Petra Tegeder. -
Heidelberg: Universität, 2024-04-16. - 1 Online-Ressource (2 Files)
DOI: 10.11588/data/FEQZX9
Brand, Manuel: Efficient and parallel implementation of real and complex response functions employing the second-order algebraic-diagrammatic construction scheme for the polarization propagator / Manuel Brand, Andreas Dreuw, Patrick Norman, and Xin Li, 2024. - 11 S. : Illustrationen, Diagramme
In: Journal of chemical theory and computation, ISSN 1549-9626. 20(2024), 1, Seite 103-113
DOI: 10.1021/acs.jctc.3c01065
Kefer, Oskar: Efficient intramolecular singlet fission in spiro-linked heterodimers [research data] / Oskar Kefer, Lukas Ahrens, Jie Han, Nikolaus Wollscheid, Erik Misselwitz, Frank Rominger, Jan Freude… . -
Heidelberg: Universität, 2024-03-15. - 1 Online-Ressource (4 Files)
DOI: 10.11588/data/HMRSVO
Bergner, John: A conformationally stable π-expanded X-type double helicene comprising dihydropyracylene units with multistage redox behavior / John Bergner, Jan Borstelmann, Luca M. Cavinato, Juan Pablo Fuenzalida-Werner, Christian Walla, Heik… , 7 February 2024. - 6 S. : Illustrationen
In: Chemistry - a European journal, ISSN 1521-3765. 30(2024), 8 vom: Feb., Artikel-ID e202303336, Seite 1-6
DOI: 10.1002/chem.202303336
Craciunescu, Luca: Cluster-based approach utilizing optimally tuned TD-DFT to calculate absorption spectra of organic semiconductor thin films / Luca Craciunescu, Maximilian Asbach, Sara Wirsing, Sebastian Hammer, Frederik Unger, Katharina Broch… , December 11, 2023 : Illustrationen, Diagramme
In: Journal of chemical theory and computation, ISSN 1549-9626. 19(2023), 24, Seite 9369-9387
DOI: 10.1021/acs.jctc.3c01107
Ajdari, Mohsen: Impact of connectivity on the electronic structure of N-heterotriangulenes / Mohsen Ajdari, Ronja Pappenberger, Christian Walla, Marvin Hoffmann, Ina Michalsky, Milan Kivala, An… , January 12, 2023. - 8 S. : Illustrationen
In: The journal of physical chemistry, ISSN 1932-7455. 127(2023), 1, Seite 542-549
DOI: 10.1021/acs.jpcc.2c05737
Dittmer, Linus Bjarne: The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree-Fock and Kohn-Sham-DFT / Linus Bjarne Dittmer and Andreas Dreuw, 7 October 2023. - 14 S. : Illustrationen
In: The journal of chemical physics, ISSN 1089-7690. 159(2023), 13 vom: Okt., Artikel-ID 134104, Seite 1-14
DOI: 10.1063/5.0159737
Dreuw, Andreas: Influence of N-introduction on the electronic structure and properties of polyacenes : experiment and quantum chemistry in concert / Andreas Dreuw, Petra Tegeder, 16 Jun 2023. - 13 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 25(2023), 26, Seite 17079-17091
DOI: 10.1039/D3CP01916K
Fuchs, Kathleen: Dimerization of a reactive azaacene diradical : synthesis of a covalent azaacene cage [data] / Kathleen Fuchs, Samara Medina Rivero, Anna Weidlich, Frank Rominger, Noel Israel, Alexey A. Popov, A… . -
Heidelberg: Universität, 2023-05-31. - 1 Online-Ressource (6 Files)
DOI: 10.11588/data/QO118B
Remme, Roman: KineticNet : deep learning a transferable kinetic energy functional for orbital-free density functional theory / R. Remme, T. Kaczun, M. Scheurer, A. Dreuw and F.A. Hamprecht, 13 October 2023. - 14 S.
In: The journal of chemical physics, ISSN 1089-7690. 159(2023), 14, Artikel-ID 144113, Seite [1], 1-13
DOI: 10.1063/5.0158275
Schneider, Friederike: Cotton-Mouton effect using algebraic diagrammatic construction schemes in the intermediate state representation formalism / Friederike Schneider, Antonia Papapostolou, Jonas Leitner, Dirk R. Rehn, and Andreas Dreuw, 19 October 2023. - 11 S. : Illustrationen
In: The journal of physical chemistry, ISSN 1520-5215. 127(2023), 41 vom: Okt., Seite 8723-8733
DOI: 10.1021/acs.jpca.3c04963
Papapostolou, Antonia: Responsefun : fun with response functions in the algebraic diagrammatic construction framework / Antonia Papapostolou, Maximilian Scheurer, Andreas Dreuw, and Dirk R. Rehn, September 7, 2023. - 17 S. : Illustrationen
In: Journal of chemical theory and computation, ISSN 1549-9626. 19(2023), 18, Seite 6375-6391
DOI: 10.1021/acs.jctc.3c00456
Dreuw, Andreas: Algebraic diagrammatic construction schemes employing the intermediate state formalism : theory, capabilities, and interpretation / Andreas Dreuw, Antonia Papapostolou, and Adrian L. Dempwolff, 17 August 2023. - 12 S.
In: The journal of physical chemistry, ISSN 1520-5215. 127(2023), 32 vom: Aug., Seite 6635-6646
DOI: 10.1021/acs.jpca.3c02761
Dreuw, Andreas: The inverted singlet-triplet gap : a vanishing myth? / Andreas Dreuw and Marvin Hoffmann, 2023. - 8 S.
In: Frontiers in Chemistry, ISSN 2296-2646. 11(2023), Artikel-ID 1239604, Seite 1-8
DOI: 10.3389/fchem.2023.1239604
Zeitter, Nico: Hexakis-TIPS-alkynylated nonacenes : persistent and processible / Nico Zeitter, Nikolai Hippchen, Patrick Jäger, Anna Weidlich, Philipp Ludwig, Frank Rominger, Andrea… , 25 July 2023. - 7 S.
In: Chemistry - a European journal, ISSN 1521-3765. (2023), Artikel-ID e202302323, Seite 1-7
DOI: 10.1002/chem.202302323
Zeitter, Nico: Hexakis-TIPS-alkynylated nonacenes : persistent and processible [data] / Nico Zeitter, Nikolai Hippchen, Anna Weidlich, Patrick Jäger, Philipp Ludwig, Frank Rominger, Jan Fr… . -
Heidelberg: Universität, 2023-08-08. - 1 Online-Ressource (7 Files)
DOI: 10.11588/data/TFFFN4
Kefer, Oskar: Efficient intramolecular singlet fission in spiro-linked heterodimers / Oskar Kefer, Lukas Ahrens, Jie Han, Nikolaus Wollscheid, Erik Misselwitz, Frank Rominger, Jan Freude… , 16 August 2023. - 10 S. : Illustrationen
In: Journal of the American Chemical Society, ISSN 1520-5126. 145(2023), 32, Seite 17965-17974
DOI: 10.1021/jacs.3c05518
Fuchs, Kathleen: Dimerisierung eines reaktiven Azaacen Diradikals : Synthese eines kovalenten Azaacen-Käfigs / Kathleen Fuchs, Samara Medina Rivero, Anna Weidlich, Frank Rominger, Noel Israel, Alexey A. Popov, A… , August 7, 2023. - 9 S.
In: Angewandte Chemie, ISSN 1521-3757. 135(2023), Artikel-ID e202305712, Seite 1-9
DOI: 10.1002/ange.202305712
Fuchs, Kathleen: Dimerization of a reactive azaacene diradical : synthesis of a covalent azaacene cage / Kathleen Fuchs, Samara Medina Rivero, Anna Weidlich, Frank Rominger, Noel Israel, Alexey A. Popov, A… , August 7, 2023. - 9 S.
In: Angewandte Chemie, ISSN 1521-3773. 62(2023), 32, Artikel-ID e202305712, Seite 1-9
DOI: 10.1002/anie.202305712
Ambroise, Maximilien: Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort : theory and implementation / M.A. Ambroise, F. Sacchetta, D. Graf, C. Ochsenfeld, and A. Dreuw, 30 March 2023. - 16 S.
In: The journal of chemical physics, ISSN 1089-7690. 158(2023), 12 vom: März, Artikel-ID 124121, Seite 1-16
DOI: 10.1063/5.0139894
Bauer, Marco: Perturbation theoretical approaches to strong light-matter coupling in ground and excited electronic states for the description of molecular polaritons / Marco Bauer and Andreas Dreuw, 31 March 2023. - 13 S.
In: The journal of chemical physics, ISSN 1089-7690. 158(2023), 12 vom: März, Artikel-ID 124128, Seite 1-13
DOI: 10.1063/5.0142403
Wu, Zhu: The radical anion and dianion of Benzo(3,4)cyclobuta(1,2-b)phenazine / Zhu Wu, Nikolai Hippchen, Jie Han, Lei Ji, Alexandra Friedrich, Ivo Krummenacher, Holger Braunschwei… , February 21, 2023. - 8 S.
In: The journal of organic chemistry, ISSN 1520-6904. (2023), Seite 1-8
DOI: 10.1021/acs.joc.2c02279
Wu, Zhu: The radical anion and dianion of Benzo(3,4)cyclobuta(1,2-b)phenazine [NMR data] / Zhu Wu, Nikolai Hippchen, Jie Han, Lei Ji, Alexandra Friedrich, Ivo Krummenacher, Holger Braunschwei… . -
Heidelberg: Universität, 2023-02-06. - 1 Online-Ressource (1 File)
DOI: 10.11588/data/JCO0E4
Hoffmann, Marvin: Influence of N-introduction in pentacene on the electronic structure and excited electronic states / Marvin Hoffmann, Mohsen Ajdari, Felix Landwehr, Olena Tverskoy, Uwe H.F. Bunz, Andreas Dreuw and Pet… , 21 Jan 2022. - 9 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 24(2022), 6, Seite 3924-3932
DOI: 10.1039/D1CP05273J
Witzel, Sina: A radical chain : mononuclear “Gold Only” photocatalysis / Sina Witzel, Marvin Hoffmann, Matthias Rudolph, Frank Rominger, Andreas Dreuw, and A. Stephen K. Has… , 2022. - 12 S.
In: Advanced synthesis & catalysis, ISSN 1615-4169. 364(2022), 3, Seite 581-592
DOI: 10.1002/adsc.202101113
Leitner, Jonas: The fourth-order algebraic diagrammatic construction scheme for the polarization propagator / J. Leitner, A.L. Dempwolff, A. Dreuw, 8 November 2022. - 15 S.
In: The journal of chemical physics, ISSN 1089-7690. 157(2022), 18, Artikel-ID 184101, Seite 1-15
DOI: 10.1063/5.0123814
Dreuw, Andreas: Künstliche Intelligenz: zwischen Wunderglaube und Wissenschaft : "Der digitale Chemiker" / Andreas Dreuw, 2022-12-21. - 7 S.
In: Forum Marsilius-Kolleg, ISSN 2196-2839. 22(2022), 2, Seite 89-93
DOI: 10.11588/fmk.2022.2.92713
Fedotov, Daniil A.: Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order / Daniil A. Fedotov, Mikael Scott, Maximilian Scheurer, Dirk R. Rehn, Andreas Dreuw, and Sonia Coriani, 3 November 2022. - 14 S.
In: The journal of chemical physics, ISSN 1089-7690. 157(2022), 17, Artikel-ID 174109, Seite 1-14
DOI: 10.1063/5.0123030
Heckershoff, Robin: Cyclopentannulated dihydrotetraazapentacenes / Robin Heckershoff, Steffen Maier, Thomas Wurm, Philipp Biegger, Kerstin Brödner, Petra Krämer, Marvi… , February 24, 2022. - 8 S.
In: Chemistry - a European journal, ISSN 1521-3765. 28(2022), 12, Artikel-ID e202104203, Seite 1-8
DOI: 10.1002/chem.202104203
Maier, Steffen: Cyclopentannulated dihydrotetraazapentacenes [data] / Steffen Maier, Robin Heckershoff, Thomas Wurm, Philipp Biegger, Kerstin Brödner, Petra Krämer, Marvi… . -
Heidelberg: Universität, 2022-02-24. - 1 Online-Ressource (1 File)
DOI: 10.11588/data/PZGMSS
Zeitter, Nico: Persistent ambipolar heptacenes and their redox species : dedicated to Professor Holger Braunschweig on the occasion of his 60th birthday / Nico Zeitter, Nikolai Hippchen, Steffen Maier, Frank Rominger, Andreas Dreuw, Jan Freudenberg, and U… , June 27, 2022. - 1-6$t6
In: Angewandte Chemie, ISSN 1521-3773. 61(2022), 26, Artikel-ID e202200918
DOI: 10.1002/anie.202200918
Zeitter, Nico: Persistent ambipolar heptacenes and their redox species [data] / Nico Zeitter, Nikolai Hippchen, Steffen Maier, Frank Rominger, Jan Freudenberg, Uwe H.F. Bunz, A. Dr… . -
Heidelberg: Universität, 2022-05-02. - 1 Online-Ressource (1 File)
DOI: 10.11588/data/CVD7WF
Maier, Steffen: A stable hexaazaoctacene cruciform σ-dimer : dedicated to Professor Klaus Müllen on the occasion of his 75th birthday / Steffen Maier, Fabian Jester, Marvin T. Hoffmann, Frank Rominger, Jan Freudenberg, Andreas Dreuw, an… , September 23, 2022. - 6 S.
In: Advanced science, ISSN 2198-3844. 9(2022), 27, Artikel-ID 2202710, Seite 1-6
DOI: 10.1002/advs.202202710
Wiesner, Thomas: The radical anion, dianion and electron transport properties of tetraiodotetraazapentacene / Thomas Wiesner, Zhu Wu, Jie Han, Lei Ji, Alexandra Friedrich, Ivo Krummenacher, Michael Moos, Christ… , 02 August 2022. - 8 S.
In: Chemistry - a European journal, ISSN 1521-3765. 28(2022), 69, Artikel-ID e202201919, Seite 1-8
DOI: 10.1002/chem.202201919
Wiesner, Thomas: The radical anion, dianion and electron transport properties of tetraiodo-tetraazapentacene [data] / Thomas Wiesner, Zhu Wu, Jie Han, Lei Ji, Alexandra Friedrich, Ivo Krummenacher, Michael Moos, Christ… . -
Heidelberg: Universität, 2022-08-03. - 1 Online-Ressource (4 Files)
DOI: 10.11588/data/S0KS2I
Sacchetta, Filippo: An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric / F. Sacchetta, D. Graf, H. Laqua, M.A. Ambroise, J. Kussmann, A. Dreuw, C. Ochsenfeld, 8 September 2022. - 14 S.
In: The journal of chemical physics, ISSN 1089-7690. 157(2022), 10 vom: Sept., Artikel-ID 104104, Seite 1-14
DOI: 10.1063/5.0098719
Michalsky, Ina: Fully bridged triphenylamines comprising five- and seven-membered rings / Ina Michalsky, Viktoria Gensch, Christian Walla, Marvin Hoffmann, Frank Rominger, Thomas Oeser, Petr… , 2022. - 6 S.
In: Chemistry - a European journal, ISSN 1521-3765. 28(2022), 34, Artikel-ID e202200326, Seite 1-6
DOI: 10.1002/chem.202200326
Kulahlioglu, Adem Halil: Quantum Monte Carlo formulation of the second order algebraic diagrammatic construction : toward a massively parallel correlated excited state method / Adem Halil Kulahlioglu, Dirk Rehn, and Andreas Dreuw, 24 January 2022. - 14 S.
In: The journal of chemical physics, ISSN 1089-7690. 156(2022), 4, Artikel-ID 044105, Seite 1-14
DOI: 10.1063/5.0071091
Craciunescu, Luca: Accurate polarization-resolved absorption spectra of organic semiconductor thin films using first-principles quantum-chemical methods : Pentacene as a case study / Luca Craciunescu, Sara Wirsing, Sebastian Hammer, Katharina Broch, Andreas Dreuw, Felipe Fantuzzi, V… , April 20, 2022. - 6 S.
In: The journal of physical chemistry letters, ISSN 1948-7185. 13(2022), 16, Seite 3726-3731
DOI: 10.1021/acs.jpclett.2c00573
Bauer, Marco: Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms / Marco Bauer, Adrian L. Dempwolff, Dirk R. Rehn, and Andreas Dreuw, 12 April 2022. - 13 S.
In: The journal of chemical physics, ISSN 1089-7690. 156(2022), 14, Artikel-ID 144101, Seite 1-13
DOI: 10.1063/5.0087173
Menduti, Luigi: (Dimesityl)boron benzodithiophenes : synthesis, electrochemical, photophysical and theoretical characterization / Luigi Menduti, Clara Baldoli, Serena Arnaboldi, Andreas Dreuw, Duygu Tahaoglu, Alberto Bossi, and Em… , 21 January 2022. - 11 S.
In: ChemistryOpen, ISSN 2191-1363. 11(2022), 1, Artikel-ID e202100265, Seite 1-11
DOI: 10.1002/open.202100265
Abdellaoui, Chahinez: A long-lived fluorenyl cation : efficiency booster for uncaging and photobase properties / Chahinez Abdellaoui, Volker Hermanns, Matiss Reinfelds, Maximilian Scheurer, Andreas Dreuw, Alexande… , 7th February 2022. - 7 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 24(2022), 9, Seite 5294-5300
DOI: 10.1039/D1CP05292F
Hodecker, Manuel: Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization / Manuel Hodecker, Adrian L. Dempwolff, Jochen Schirmer, and Andreas Dreuw, 16 February 2022. - 17 S.
In: The journal of chemical physics, ISSN 1089-7690. 156(2022), 7, Artikel-ID 074104, Seite 1-17
DOI: 10.1063/5.0070967
Dempwolff, Adrian: Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods / Adrian L. Dempwolff, Manuel Hodecker, and Andreas Dreuw, 4 February 2022. - 8 S.
In: The journal of chemical physics, ISSN 1089-7690. 156(2022), 5, Artikel-ID 054114, Seite 1-8
DOI: 10.1063/5.0079047
Rehn, Dirk R.: Gator : a Python-driven program for spectroscopy simulations using correlated wave functions / Dirk R. Rehn, Zilvinas Rinkevicius, Michael F. Herbst, Xin Li, Maximilian Scheurer, Manuel Brand, Ad… , 2021. - 12 S.
In: Wiley interdisciplinary reviews, ISSN 1759-0884. 11(2021), 6, Artikel-ID e1528, Seite 1-12
DOI: 10.1002/wcms.1528
Hendrich, Christoph: “Golden” cascade cyclization to Benzo[c]-Phenanthridines / Christoph M. Hendrich, Sebastian Senn, Lea Haas, Marvin T. Hoffmann, Ute Zschieschang, Luca C. Grein… , September 12, 2021. - 7 S.
In: Chemistry - a European journal, ISSN 1521-3765. 27(2021), 59, Seite 14778-14784
DOI: 10.1002/chem.202102134
Ahrens, Lukas: Structure set in stone : designing rigid linkers to control the efficiency of intramolecular singlet fission / Lukas Ahrens, Nikolaus Wollscheid, Jie Han, Oskar Kefer, Frank Rominger, Ashkan Roozbeh, Jan Freuden… , November 23, 2021. - 11 S.
In: The journal of physical chemistry, ISSN 1520-5207. 125(2021), 48, Seite 13235-13245
DOI: 10.1021/acs.jpcb.1c07122
Ambroise, Maximilien: Probing basis set requirements for calculating core ionization and core excitation spectra using correlated wave function methods / Maximilien A. Ambroise, Andreas Dreuw, and Frank Jensen, April 26, 2021. - 11 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 17(2021), 5, Seite 2832-2842
DOI: 10.1021/acs.jctc.1c00042
Smith, Daniel G. A.: Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine) : Automation and interoperability among computational chemistry programs / Daniel G.A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Ba… , 22 November 2021. - 23 S.
In: The journal of chemical physics, ISSN 1089-7690. 155(2021), 20, Artikel-ID 204801, Seite 1-23
DOI: 10.1063/5.0059356
Eppel, Daniel: Gold(III) meets azulene : a class of [(tBuC∧N∧C)AuIII(azulenyl)] Pincer complexes / Daniel Eppel, Nils Oberhof, Martin C. Dietl, Patrick Cieslik, Matthias Rudolph, Lukas Eberle, Petra … , November 15, 2021. - 6 S.
In: Organometallics, ISSN 1520-6041. 40(2021), 23, Seite 3865-3870
DOI: 10.1021/acs.organomet.1c00535
Hoffmann, Marvin: Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order / Marvin Hoffmann, Andreas Dreuw, 17 February 2021. - 8 S.
In: Journal of computational chemistry, ISSN 1096-987X. 42(2021), 11, Seite 793-800
DOI: 10.1002/jcc.26499
Epifanovsky, Evgeny: Software for the frontiers of quantum chemistry : an overview of developments in the Q-Chem 5 package / Evgeny Epifanovsky, Adrian Dempwolff, Dirk R. Rehn, Maximilian Scheurer, Andreas Dreuw [und viele we… , 23 August 2021. - 60 S.
In: The journal of chemical physics, ISSN 1089-7690. 155(2021), 8, Artikel-ID 084801, Seite 1-60
DOI: 10.1063/5.0055522
Brumboiu, Iulia Emilia: Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework / Iulia Emilia Brumboiu, Dirk R. Rehn, Andreas Dreuw, Young Min Rhee, and Patrick Norman, 29 July 2021. - 16 S.
In: The journal of chemical physics, ISSN 1089-7690. 155(2021), 4, Artikel-ID 044106, Seite 1-16
DOI: 10.1063/5.0058221
Thusek, Jean: High-resolution electronic excitation and emission spectra of pentacene and 6,13-diazapentacene monomers and weakly bound dimers by matrix-isolation spectroscopy / Jean Thusek, Marvin Hoffmann, Olaf Hübner, Stefan Germer, Hendrik Hoffmann, Jan Freudenberg, Uwe H.F… , 2021. - 10 S.
In: Chemistry - a European journal, ISSN 1521-3765. 27(2021), 6, Seite 2072-2081
DOI: 10.1002/chem.202003999
Dempwolff, Adrian: CAP/EA-ADC method for metastable anions : computational aspects and application to π* resonances of norbornadiene and 1,4-cyclohexadiene / Adrian L. Dempwolff, Alexandra M. Belogolova, Thomas Sommerfeld, Alexander B. Trofimov and Andreas D… , 2 August 2021. - 13 S.
In: The journal of chemical physics, ISSN 1089-7690. 155(2021), 5, Artikel-ID 054103, Seite 1-13
DOI: 10.1063/5.0057737
Sen, Reena: Benchmark of the extension of frozen-density embedding theory to nonvariational correlated methods : the embedded-MP2 case / Reena Sen, Cristina E. Gonzalez-Espinoza, Alexander Zech, Andreas Dreuw and Tomasz A. Wesolowski, June 17, 2021. - 14 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 17(2021), 7, Seite 4049-4062
DOI: 10.1021/acs.jctc.1c00228
Scott, Mikael: Ab initio excited-state electronic circular dichroism spectra exploiting the third-order algebraic-diagrammatic construction scheme for the polarization propagator / Mikael Scott, Dirk R. Rehn, Patrick Norman, and Andreas Dreuw, May 25, 2021. - 6 S.
In: The journal of physical chemistry letters, ISSN 1948-7185. 12(2021), 21 vom: 25. Mai, Seite 5132-5137
DOI: 10.1021/acs.jpclett.1c00839
Scheurer, Maximilian: Efficient open-source implementations of linear-scaling polarizable embedding : use octrees to save the trees / Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongste… , 8 June 2021. - 10 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 17(2021), 6, Seite 3445-3454
DOI: 10.1021/acs.jctc.1c00225
Bettens, Tom: Designing force probes based on reversible 6π-electrocyclizations in polyenes using quantum chemical calculations / Tom Bettens, Jochen Eeckhoudt, Marvin Hoffmann, Mercedes Alonso, Paul Geerlings, Andreas Dreuw, and … , May 14, 2021. - 13 S.
In: The journal of organic chemistry, ISSN 1520-6904. 86(2021), 11, Seite 7477-7489
DOI: 10.1021/acs.joc.1c00482
Fransson, Thomas: XABOOM : an X-ray absorption benchmark of organic molecules based on carbon, nitrogen, and oxygen 1s → π* transitions / Thomas Fransson, Iulia E. Brumboiu, Marta L. Vidal, Patrick Norman, Sonia Coriani and Andreas Dreuw, 9 March 2021. - 20 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 17(2021), 3, Seite 1618-1637
DOI: 10.1021/acs.jctc.0c01082
Opata, Michael Rogo: Embelin’s versatile photochemistry makes it a potent photosensitizer for photodynamic therapy / Michael Rogo Opata and Andreas Dreuw, April 6, 2021. - 11 S.
In: The journal of physical chemistry, ISSN 1520-5207. 125(2021), 14, Seite 3527-3537
DOI: 10.1021/acs.jpcb.1c00330
Thielen, Sebastian M.: Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra / Sebastian M. Thielen, Manuel Hodecker, Julia Piazolo, Dirk R. Rehn, and Andreas Dreuw, 20 April 2021. - 8 S.
In: The journal of chemical physics, ISSN 1089-7690. 154(2021), 15, Artikel-ID 154108, Seite 1-8
DOI: 10.1063/5.0047134
Ajdari, Mohsen: Influence of core halogenation on the electronic structure of naphthothiadiazole derivatives / Mohsen Ajdari, Felix Landwehr, Marvin Hoffmann, Hendrik Hoffmann, Uwe H.F. Bunz, Andreas Dreuw, and … , 12 March 2021. - 8 S.
In: The journal of physical chemistry, ISSN 1932-7455. 125(2021), 11, Seite 6359-6366
DOI: 10.1021/acs.jpcc.0c11422
Dempwolff, Adrian: Intermediate state representation approach to physical properties of molecular electron-attached states : theory, implementation, and benchmarking / Adrian L. Dempwolff, Alexandra M. Belogolova, Alexander B. Trofimov, and Andreas Dreuw, 10 March 2021. - 17 S.
In: The journal of chemical physics, ISSN 1089-7690. 154(2021), 10, Artikel-ID 104117, Seite 1-17
DOI: 10.1063/5.0043337
Wang, Tao: A metal-free direct arene C-H amination / Tao Wang, Marvin Hoffmann, Andreas Dreuw, Edina Hasagić, Chao Hu, Philipp M. Stein, Sina Witzel, Hon… , 05 March 2021. - 13 S.
In: Advanced synthesis & catalysis, ISSN 1615-4169. 363(2021), 11 vom: Aug., Seite 2783-2795
DOI: 10.1002/adsc.202100236
Scott, Mikael: Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order / Mikael Scott, Dirk R. Rehn, Sonia Coriani, Patrick Norman, and Andreas Dreuw, 11 February 2021. - 17 S.
In: The journal of chemical physics, ISSN 1089-7690. 154(2021), 6, Artikel-ID 064107, Seite 1-17
DOI: 10.1063/5.0038315
Bettens, Tom: Mechanochemically triggered topology changes in expanded porphyrins / Tom Bettens, Marvin Hoffmann, Mercedes Alonso, Paul Geerlings, Andreas Dreuw, and Frank De Proft, 2021. - 19 S.
In: Chemistry - a European journal, ISSN 1521-3765. 27(2021), 10, Seite 3397-3406
DOI: 10.1002/chem.202003869
Scheurer, Maximilian: Modeling molecules under pressure with gaussian potentials / Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, Martin Head-Gordon, and Tim Stauch, 2021. - 15 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 17(2021), 1, Seite 583-597
DOI: 10.1021/acs.jctc.0c01212
Hendrich, Christoph: Gold catalysis meets materials science : a new approach to π-extended indolocarbazoles / Christoph M. Hendrich, Lukas M. Bongartz, Marvin T. Hoffmann, Ute Zschieschang, James W. Borchert, D… , 2021. - 9 S.
In: Advanced synthesis & catalysis, ISSN 1615-4169. 363(2021), 2, Seite 549-557
DOI: 10.1002/adsc.202001123
Baumgärtner, Kevin: Homoconjugation and intramolecular charge transfer in extended aromatic triptycenes with different π-planes / Kevin Baumgärtner, Marvin Hoffmann, Frank Rominger, Sven M. Elbert, Andreas Dreuw, and Michael Masta… , November 4, 2020. - 17 S.
In: The journal of organic chemistry, ISSN 1520-6904. 85(2020), 23, Seite 15256-15272
DOI: 10.1021/acs.joc.0c02100
Intorp, Sebastian: Quinoidal azaacenes : 99 % diradical character / Sebastian N. Intorp, Manuel Hodecker, Matthias Müller, Olena Tverskoy, Marco Rosenkranz, Evgenia Dmi… , 19 March 2020. - 6 S.
In: Angewandte Chemie, ISSN 1521-3757. 59(2020), 30, Seite 12496-12501
DOI: 10.1002/ange.201915977
Intorp, Sebastian: Quinoidal azaacenes : 99 % diradical character / Sebastian N. Intorp, Manuel Hodecker, Matthias Müller, Olena Tverskoy, Marco Rosenkranz, Evgenia Dmi… , 19 March 2020. - 6 S.
In: Angewandte Chemie, ISSN 1521-3773. 59(2020), 30, Seite 12396-12401
DOI: 10.1002/anie.201915977
Hodecker, Manuel: A doubly bridged bis(phenylethynyl)benzene : different from a twisted tolan / Manuel Hodecker, Yury Kozhemyakin, Svenja Weigold, Frank Rominger, Jan Freudenberg, Andreas Dreuw, a… , 2020. - 4 S.
In: Chemistry - a European journal, ISSN 1521-3765. 26(2020), 71, Seite 16990-16993
DOI: 10.1002/chem.202002552
Butscher, Julian: Dipolar hole-blocking layers for inverted perovskite solar cells : effects of aggregation and electron transport levels / Julian F. Butscher, Qing Sun, Yufeng Wu, Fabian Stuck, Marvin Hoffmann, Andreas Dreuw, Fabian Paulus… , 17 February 2020. - 8 S.
In: JPhys materials, ISSN 2515-7639. 3(2020), 2, Artikel-ID 025002, Seite 1-8
DOI: 10.1088/2515-7639/ab703b
Jahnke, Till: Interatomic and intermolecular Coulombic decay / Till Jahnke, Uwe Hergenhahn, Bernd Winter, Reinhard Dörner, Ulrike Frühling, Philipp V. Demekhin, Ki… , October 9, 2020. - 75 S.
In: Chemical reviews, ISSN 1520-6890. 120(2020), 20, Seite 11295-11369
DOI: 10.1021/acs.chemrev.0c00106
Han, Jie: Evaluation of single-reference DFT-based approaches for the calculation of spectroscopic signatures of excited states involved in singlet fission / Jie Han, Dirk Robert Rehn, Tiago Buckup, and Andreas Dreuw, September 21, 2020. - 15 S.
In: The journal of physical chemistry, ISSN 1520-5215. 124(2020), 41, Seite 8446-8460
DOI: 10.1021/acs.jpca.0c07236
Alagna, Nicolò: Ultrafast singlet fission in rigid azaarene dimers with negligible orbital overlap / Nicolò Alagna, Jose Luis Pérez Lustres, Ashkan Roozbeh, Jie Han, Sebastian Hahn, Felix J. Berger, Ja… , September 23, 2020. - 12 S.
In: The journal of physical chemistry, ISSN 1520-5207. 124(2020), 41, Seite 9163-9174
DOI: 10.1021/acs.jpcb.0c07096
Adak, Tapas: Visible light-enabled sp3-C-H functionalization with chloro- and bromoalkynes : chemoselective route to vinylchlorides or alkynes / Tapas Adak, Marvin Hoffmann, Sina Witzel, Matthias Rudolph, Andreas Dreuw, and A. Stephen K. Hashmi, May 29, 2020. - 8 S.
In: Chemistry - a European journal, ISSN 1521-3765. 26(2020), 67, Seite 15573-15580
DOI: 10.1002/chem.202001259
Hodecker, Manuel: Unitary coupled cluster ground- and excited-state molecular properties / Manuel Hodecker, Andreas Dreuw, 26 August 2020. - 10 S.
In: The journal of chemical physics, ISSN 1089-7690. 153(2020,8) Artikel-Nummer 084112, 10 Seiten
DOI: 10.1063/5.0019055
Scheurer, Maximilian: Complex excited state polarizabilities in the ADC/ISR framework / Maximilian Scheurer, Thomas Fransson, Patrick Norman, Andreas Dreuw, and Dirk R. Rehn, 21 August 2020. - 12 S.
In: The journal of chemical physics, ISSN 1089-7690. 153(2020,7) Artikel-Nummer 074112, 12 Seiten
DOI: 10.1063/5.0012120
Ajdari, Mohsen: Electronic properties of 6,13-diazapentacene adsorbed on Au(111) : a quantitative determination of transport, singlet and triplet states, and electronic spectra / Mohsen Ajdari, Tanja Schmitt, Marvin Hoffmann, Friedrich Maass, Hilmar Reiss, Uwe H.F. Bunz, Andreas… , May 21, 2020. - 10 S.
In: The journal of physical chemistry, ISSN 1932-7455. 124(2020), 24, Seite 13196-13205
DOI: 10.1021/acs.jpcc.0c02672
Scheurer, Maximilian: The rupture mechanism of rubredoxin is more complex than previously thought / Maximilian Scheurer, Andreas Dreuw, Martin Head-Gordon and Tim Stauch, 21 June 2020. - 9 S.
In: Chemical science, ISSN 2041-6539. 11(2020), 23, Seite 6036-6044
DOI: 10.1039/D0SC02164D
Hodecker, Manuel: Third-order unitary coupled cluster (UCC3) for excited electronic states : efficient implementation and benchmarking / Manuel Hodecker, Sebastian M. Thielen, Junzi Liu, Dirk R. Rehn, and Andreas Dreuw, 12 May 2020. - 10 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 16(2020), 6, Seite 3654-3663
DOI: 10.1021/acs.jctc.0c00335
Hodecker, Manuel: Twisting and bending photo-excited phenylethynylbenzenes : a theoretical analysis / Manuel Hodecker, Alexis M. Driscoll, Uwe H.F. Bunz and Andreas Dreuw, 24 Apr 2020. - 8 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 22(2020), 18, Seite 9974-9981
DOI: 10.1039/D0CP01662D
List, Nanna H.: Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy / Nanna H. List, Adrian L. Dempwolff, Andreas Dreuw, Patrick Norman, Todd J. Martínez, 25 Mar 2020. - 14 S.
In: Chemical science, ISSN 2041-6539. 11(2020), 16, Seite 4180-4193
DOI: 10.1039/D0SC00840K
Ajdari, Mohsen: Lightening up a dark state of a Pentacene derivative via N-introduction / Mohsen Ajdari, Arnulf Stein, Marvin Hoffmann, Matthias Müller, Uwe H.F. Bunz, Andreas Dreuw, and Pet… , March 6, 2020. - 9 S.
In: The journal of physical chemistry, ISSN 1932-7455. 124(2020), 13, Seite 7196-7204
DOI: 10.1021/acs.jpcc.9b11405
Ahrens, Alexander: Synthesis of fulvene vinyl ethers by gold catalysis / Alexander Ahrens, Julia Schwarz, Danilo M. Lustosa, Raheleh Pourkaveh, Marvin Hoffmann, Frank Roming… , April 6, 2020. - 8 S.
In: Chemistry - a European journal, ISSN 1521-3765. 26(2020), 23, Seite 5280-5287
DOI: 10.1002/chem.202000338
Dempwolff, Adrian: Intermediate state representation approach to physical properties of molecular electron-detached states - II. Benchmarking / Adrian L. Dempwolff, Alexander C. Paul, Alexandra M. Belogolova, Alexander B. Trofimov, and Andreas … , 14 January 2020. - 12 S. : Illustrationen
In: The journal of chemical physics, ISSN 1089-7690. 152(2020,2) Artikel-Nummer 024125, Seite 1-12
DOI: 10.1063/1.5137794
Dempwolff, Adrian: Intermediate state representation approach to physical properties of molecular electron-detached states - I. Theory and implementation / Adrian L. Dempwolff, Alexander C. Paul, Alexandra M. Belogolova, Alexander B. Trofimov, and Andreas … , 10 January 2020. - 16 S. : Illustrationen
In: The journal of chemical physics, ISSN 1089-7690. 152(2020,2) Artikel-Nummer 024113, Seite 1-16
DOI: 10.1063/1.5137792
Rao, Vaishnavi J.: AFM-IR and IR-SNOM for the characterization of small molecule organic semiconductors / Vaishnavi J. Rao, Maik Matthiesen, Katelyn P. Goetz, Christian Huck, Chanyoung Yim, Rita Siris, Jie … , February 11, 2020. - 14 S. : Illustrationen
In: The journal of physical chemistry, ISSN 1932-7455. 124(2020), 9, Seite 5331-5344
DOI: 10.1021/acs.jpcc.9b11056
Hodecker, Manuel: Hermitian second-order methods for excited electronic states : unitary coupled cluster in comparison with algebraic-diagrammatic construction schemes / Manuel Hodecker, Dirk R. Rehn and Andreas Dreuw, 02 March 2020. - 12 S.
In: The journal of chemical physics, ISSN 1089-7690. 152(2020,9) Artikel-Nummer 094106, 12 Seiten
DOI: 10.1063/1.5142354
Thusek, Jean: Low‐energy electronic excitations of N‐substituted heteroacene molecules : matrix isolation spectroscopy in concert with quantum‐chemical calculations / Jean Thusek, Marvin Hoffmann, Olaf Hübner, Olena Tverskoy, Uwe H.F. Bunz, Andreas Dreuw, and Hans-Jö… , 04 September 2019. - 8 S.
In: Chemistry - a European journal, ISSN 1521-3765. 25(2019), 66, Seite 15147-15154
DOI: 10.1002/chem.201903371
Xie, Gaozhan: Stable radical cations of N,N′‐Diarylated Dihydrodiazapentacenes / Gaozhan Xie, Victor Brosius, Jie Han, Frank Rominger, Andreas Dreuw, Jan Freudenberg, and Uwe H.F. B… , 2020. - 5 S.
In: Chemistry - a European journal, ISSN 1521-3765. 26(2020), 1, Seite 160-164
DOI: 10.1002/chem.201904308
Hodecker, Manuel: Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties / Manuel Hodecker, Dirk R. Rehn, Andreas Dreuw, and Sebastian Höfener, 30 April 2019. - 15 S.
In: The journal of chemical physics, ISSN 1089-7690. 150(2019,16) Artikel-Nummer 164125, 15 Seiten
DOI: 10.1063/1.5093606
Alagna, Nicolò: Singlet fission in tetraaza-TIPS-pentacene oligomers : from fs excitation to μs triplet decay via the biexcitonic state / Nicolò Alagna, J. Luis Pérez Lustres, Nikolaus Wollscheid, Qingqing Luo, Jie Han, Andreas Dreuw, Flo… , November 21, 2019. - 14 S.
In: The journal of physical chemistry, ISSN 1520-5207. 123(2019), 50, Seite 10780-10793
DOI: 10.1021/acs.jpcb.9b08031
Fernández Galvan, Ignacio: OpenMolcas : from source code to Insight / Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autsc… , September 11, 2019. - 40 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 15(2019), 11, Seite 5925-5964
DOI: 10.1021/acs.jctc.9b00532
Leverenz, Malte: Lewis acid catalyzed enantioselective photochemical rearrangements on the singlet potential energy surface / Malte Leverenz, Christian Merten, Andreas Dreuw, Thorsten Bach, December 8, 2019. - 5 S.
In: Journal of the American Chemical Society, ISSN 1520-5126. 141(2019), 51, Seite 20053-20057
DOI: 10.1021/jacs.9b12068
Scheurer, Maximilian: CPPE : an open-source C++ and Python library for Polarizable Embedding / Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andrea… , October 3, 2019. - 10 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 15(2019), 11, Seite 6154-6163
DOI: 10.1021/acs.jctc.9b00758
Alagna, Nicolò: Tailoring ultrafast singlet fission by the chemical modification of phenazinothiadiazoles / Nicolò Alagna, Jie Han, Nikolaus Wollscheid, J. Luis Perez Lustres, Julia Herz, Sebastian Hahn, Silk… , May 7, 2019. - 12 S.
In: Journal of the American Chemical Society, ISSN 1520-5126. 141(2019), 22, Seite 8834-8845
DOI: 10.1021/jacs.9b01079
Müller, Stefan: Rapid multiple-quantum three-dimensional fluorescence spectroscopy disentangles quantum pathways / Stefan Mueller, Julian Lüttig, Pavel Malý, Lei Ji, Jie Han, Michael Moos, Todd B. Marder, Uwe H.F. B… , 18 October 2019. - 11 S.
In: Nature Communications, ISSN 2041-1723. 10(2019) Article number: 4735, 11 Seiten
DOI: 10.1038/s41467-019-12602-x
Hodecker, Manuel: Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities / Manuel Hodecker, Dirk R. Rehn, Patrick Norman, and Andreas Dreuw, 01 May 2019. - 11 S.
In: The journal of chemical physics, ISSN 1089-7690. 150(2019,17) Artikel-Nummer 174105, 11 Seiten
DOI: 10.1063/1.5081665
Hodecker, Manuel: Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies / Manuel Hodecker, Adrian L. Dempwolff, Dirk R. Rehn, and Andreas Dreuw, 01 May 2019. - 16 S.
In: The journal of chemical physics, ISSN 1089-7690. 150(2019,17) Artikel-Nummer 174104, 16 Seiten
DOI: 10.1063/1.5081663
Rehn, Dirk R.: Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory / Dirk R. Rehn, and Andreas Dreuw, 06 May 2019. - 17 S.
In: The journal of chemical physics, ISSN 1089-7690. 150(2019,17) Artikel-Nummer 174110, 17 Seiten
DOI: 10.1063/1.5085117
Hoffmann, Marvin: Electron-hole correlation as unambiguous and universal classification for the nature of low-lying ππ* states of nitrogen heterocycles / Marvin Hoffmann, Stefanie A. Mewes, Sonja Wieland, Christoph Popp, and Andreas Dreuw, 1 October 2019. - 6 S.
In: The journal of physical chemistry letters, ISSN 1948-7185. 10(2019), 20, Seite 6112-6117
DOI: 10.1021/acs.jpclett.9b02522
Ji, Lei: Mono- and dianion of a bis(benzobuta)tetraazapentacene derivative / Lei Ji, Sebastian Hahn, Phillip Biegger, Hilmar Reiss, Jie Han, Alexandra Friedrich, Ivo Krummenache… , July 25, 2019. - 6 S.
In: Chemistry - a European journal, ISSN 1521-3765. 25(2019), 42, Seite 9840-9845
DOI: 10.1002/chem.201901982
Nikoobakht, Behnam: Excited state dynamics of the s-trans-1, 3-butadiene cation : an ab initio quantum dynamical analysis / Behnam Nikoobakht, Andreas Dreuw, and Horst Köppel, 12 September 2019. - 12 S.
In: The journal of chemical physics, ISSN 1089-7690. 151(2019,10) Artikel-Nummer 104105, 12 Seiten
DOI: 10.1063/1.5108610
Modha, Sachin G.: [6π] photocyclization to cis-hexahydrocarbazol-4-ones : substrate modification, mechanism, and scope / Sachin G. Modha, Alexander Pöthig, Andreas Dreuw, and Thorsten Bach, January 16, 2019. - 15 S.
In: The journal of organic chemistry, ISSN 1520-6904. 84(2019), 3, Seite 1139-1153
DOI: 10.1021/acs.joc.8b03144
Zech, Alexander: Extension of frozen-density embedding theory for non-variational embedded wavefunctions / Alexander Zech, Andreas Dreuw, and Tomasz A. Wesolowski, 29 March 2019. - 6 S.
In: The journal of chemical physics, ISSN 1089-7690. 150(2019,12) Artikel-Nummer 121101
DOI: 10.1063/1.5089233
Dempwolff, Adrian: Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules / Adrian L. Dempwolff, Matthias Schneider, Manuel Hodecker, and Andreas Dreuw, 13 February 2019. - 10 S.
In: The journal of chemical physics, ISSN 1089-7690. 150(2019,6) Artikel-Nummer 064108, 10 Seiten
DOI: 10.1063/1.5081674
Dreuw, Andreas: Fundamentales Verständnis : Computerchemie statt „Trial and Error“ / Andreas Dreuw, 2019-07-02. - 8 S.
In: Ruperto Carola, ISSN 0035-998X. 14(2019), Seite 110-117
DOI: 10.17885/heiup.ruca.2019.14.23980
Mewes, Stefanie: Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited states / Stefanie A. Mewes and Andreas Dreuw, 28 Jan 2019. - 14 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 21(2019), 6, Seite 2843-2856
DOI: 10.1039/C8CP07191H
Sen, Reena: Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials / Reena Sen, Andreas Dreuw and Shirin Faraji, 2019. - 12 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 21(2019), 7, Seite 3683-3694
DOI: 10.1039/C8CP06527F
Herbst, Michael F.: Quantum chemistry with Coulomb Sturmians : construction and convergence of Coulomb Sturmian basis sets at the Hartree-Fock level / Michael F. Herbst, James Emil Avery, and Andreas Dreuw, 18 January 2019. - 14 S.
In: Physical review, ISSN 2469-9934. 99(2019,1) Artikel-Nummer 012512, 14 Seiten
DOI: 10.1103/PhysRevA.99.012512
Yang, Chong: Computational design of a molecular triple photoswitch for wavelength-selective control / Chong Yang, Chavdar Slavov, Hermann A. Wegner, Josef Wachtveitl, Andreas Dreuw, 21 Sep 2018. - 8 S.
In: Chemical science, ISSN 2041-6539. 9(2018), 46, Seite 8665-8672
DOI: 10.1039/C8SC03379J
Fletcher, Katharyn M.: The π-conjugation length determines the fluorescence quenching mechanism of aromatic aldehydes in water / Katharyn Fletcher, Maximilian Krämer, Uwe H.F. Bunz, Andreas Dreuw, 20 July 2018. - 9 S.
In: Chemical physics. 515(2018), Seite 710-718
DOI: 10.1016/j.chemphys.2018.07.008
Mewes, Stefanie: Benchmarking excited-state calculations using exciton properties / Stefanie A. Mewes, Felix Plasser, Anna Krylov, and Andreas Dreuw, January 11, 2018. - 16 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 14(2018), 2, Seite 710-725
DOI: 10.1021/acs.jctc.7b01145
Zech, Alexander: Benchmark of excitation energy shifts from frozen-density embedding theory : introduction of a density-overlap-based applicability threshold / Alexander Zech, Niccolò Ricardi, Stefan Prager, Andreas Dreuw, and Tomasz A. Wesolowski, June 15, 2018. - 13 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 14(2018), 8, Seite 4028-4040
DOI: 10.1021/acs.jctc.8b00201
Bartel, Yvonne: A red-shifted two-photon-only caging group for three-dimensional photorelease / Yvonne Becker, Erik Unger, Manuela A.H. Fichte, Daniel A. Gacek, Andreas Dreuw, Josef Wachtveitl, Pe… , 09 Feb 2018. - 6 S.
In: Chemical science, ISSN 2041-6539. 9(2018), 10, Seite 2797-2802
DOI: 10.1039/C7SC05182D
Nikoobakht, Behnam: An ab initio quantum dynamical analysis of the vibronic structure of the X2Bg photoelectron spectral band of s-trans-1, 3-butadiene / Behnam Nikoobakht, Andreas Dreuw, Horst Köppel, 23 July 2018. - 9 S.
In: Chemical physics. 515(2018), Seite 654-662
DOI: 10.1016/j.chemphys.2018.07.024
Paul, Nicholas: Substituting Coumarins for Quinolinones : altering the cycloreversion potential energy landscape / Nicholas Paul, Man Jiang, Nikolai Bieniek, J. Luis Pérez Lustres, Yang Li, Nikolaus Wollscheid, Tiag… , [2018]. - 11 S. : Illustrationen
In: The journal of physical chemistry, ISSN 1520-5215. 122(2018), 38, Seite 7587-7597
DOI: 10.1021/acs.jpca.8b07186
Norman, Patrick: Simulating X-ray spectroscopies and calculating core-excited states of molecules / Patrick Norman and Andreas Dreuw, June 12, 2018. - 41 S. : Illustrationen, Diagramme
In: Chemical reviews, ISSN 1520-6890. 118(2018), 15, Seite 7208-7248
DOI: 10.1021/acs.chemrev.8b00156
Kozhemyakin, Yury: A tethered tolane : twisting the excited state / Yury Kozhemyakin, Maximilian Krämer, Frank Rominger, Andreas Dreuw, and Uwe H. F. Bunz, 13 August 2018. - 4 S.
In: Chemistry - a European journal, ISSN 1521-3765. 24(2018), 57, Seite 15219-15222
DOI: 10.1002/chem.201804095
Reiß, Hilmar: Bromination improves the electron mobility of Tetraazapentacene / Hilmar Reiss, Lei Ji, Jie Han, Silke Koser, Olena Tverskoy, Jan Freudenberg, Felix Hinkel, Michael M… , 31 May 2018. - 5 S.
In: Angewandte Chemie, ISSN 1521-3773. 57(2018), 30, Seite 9543-9547
DOI: 10.1002/anie.201805728
Herbst, Michael F.: Toward quantum-chemical method development for arbitrary basis functions / Michael F. Herbst, Andreas Dreuw, James Emil Avery, 27 August 2018. - 15 S.
In: The journal of chemical physics, ISSN 1089-7690. 149(2018,8) Artikel-Nummer 084106, 15 Seiten
DOI: 10.1063/1.5044765
Setzer, Tobias: Meltdown! : Local heating by decaying excited host positive polarons triggers aggregation quenching in blue PhOLEDs / Tobias Setzer, Pascal Friederich, Velimir Meded, Wolfgang Wenzel, Christian Lennartz, and Andreas Dr… , September 4, 2018. - 6 S.
In: ChemPhysChem, ISSN 1439-7641. 19(2018), 21, Seite 2961-2966
DOI: 10.1002/cphc.201800250
Ganschow, Michael: Azaacenes bearing five-membered rings / Michael Ganschow, Silke Koser, Manuel Hodecker, Frank Rominger, Jan Freudenberg, Andreas Dreuw, and … , August10, 2018. - 9 S.
In: Chemistry - a European journal, ISSN 1521-3765. 24(2018), 51, Seite 13667-13675
DOI: 10.1002/chem.201802900
Hahn, Sebastian: Phenylene bridged cyclic azaacenes : dimers and trimers / Sebastian Hahn, Silke Koser, Manuel Hodecker, Pascal Seete, Frank Rominger, Ognjen Š Miljanić, Andre… , 31 January 2018. - 7 S.
In: Chemistry - a European journal, ISSN 1521-3765. 24(2018), 27, Seite 6968-6974
DOI: 10.1002/chem.201705704
Fransson, Thomas: Simulating X-ray emission spectroscopy with algebraic diagrammatic construction schemes for the polarization propagator / Thomas Fransson and Andreas Dreuw, 2019. - 11 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 15(2019), 1, Seite 546-556
DOI: 10.1021/acs.jctc.8b01046
Scheurer, Maximilian: Polarizable embedding combined with the algebraic diagrammatic construction : tackling excited states in biomolecular systems / Maximilian Scheurer, Michael F. Herbst, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw… , August 7, 2018. - 14 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 14(2018), 9, Seite 4870-7883
DOI: 10.1021/acs.jctc.8b00576
Dova, Davide: Helical push-pull systems for solar cells : electrochemical, computational, photovoltaic and NMR data / Davide Dova, Silvia Cauteruccio, Norberto Manfredi, Stefan Prager, Andreas Dreuw, Serena Arnaboldi, … , 17 November 2018. - 11 S.
In: Data in Brief, ISSN 2352-3409. 21(2018), Seite 2339-2349
DOI: 10.1016/j.dib.2018.11.074
Slavov, Chavdar: Twist and return-induced ring strain triggers quick relaxation of a (Z)-stabilized cyclobisazobenzene / Chavdar Slavov,Chong Yang, Andreas H. Heindl, Tim Stauch, Hermann A. Wegner, Andreas Dreuw, and Jose… , July 31, 2018. - 6 S.
In: The journal of physical chemistry letters, ISSN 1948-7185. 9(2018), 16, Seite 4776-4781
DOI: 10.1021/acs.jpclett.8b02159
Dova, Davide: An unconventional helical push-pull system for solar cells / Davide Dova, Silvia Cauteruccio, Norberto Manfredi, Stefan Prager, Andreas Dreuw, Serena Arnaboldi, … . - 7 S.
In: Dyes and pigments, ISSN 0143-7208. 161(2019), S. 382-388
DOI: 10.1016/j.dyepig.2018.09.050
Pusch, Stefan: Mechanism and cis/trans Selectivity of Vinylogous Nazarov-type [6π] Photocyclizations / Stefan Pusch, Andreas Tröster, Daniel Lefrancois, Pooria Farahani, Andreas Dreuw, Thorsten Bach, and… , 2018. - 9 S.
In: The journal of organic chemistry, ISSN 1520-6904. 83(2018), 2, Seite 964-972
DOI: 10.1021/acs.joc.7b02982
Orms, Natalie: Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis : a uniform approach / Natalie Orms, Dirk R. Rehn, Andreas Dreuw, and Anna I. Krylov, [2018]. - 11 S. : Illustrationen
In: Journal of chemical theory and computation, ISSN 1549-9626. 14(2018), 2, Seite 638-648
DOI: 10.1021/acs.jctc.7b01012
Kozhemyakin, Yury: Synthesis and properties of functional twisted tolanes / Yury Kozhemyakin, Andreas Kretzschmar, Maximilian Krämer, Frank Rominger, Andreas Dreuw, and Uwe H. … , 2017. - 11 S.
In: Chemistry - a European journal, ISSN 1521-3765. 23(2017), 41, Seite 9908-9918
DOI: 10.1002/chem.201701519
Neudecker, Tim: Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture / Tim Stauch and Andreas Dreuw. - 9 S.
In: Chemical science, ISSN 2041-6539. 8(2017), 8, S. 5567-5575
DOI: 10.1039/C7SC01562C
Baumgärtner, Kevin: K-Region-Extended [c]-Heteroannulated Pyrenes / Kevin Baumgärtner, Tobias Kirschbaum, Fabian Krutzek, Andreas Dreuw, Frank Rominger, Michael Mastale… , 04 October 2017. - 6 S.
In: Chemistry - a European journal, ISSN 1521-3765. 23(2017), 70, Seite 17817-17822
DOI: 10.1002/chem.201703988
Setzer, Tobias: A theoretical study on the mechanistic highlights behind the Brønsted-acid dependent mer-fac isomerization of homoleptic carbenic iridium complexes for PhOLEDs / Tobias Setzer, Christian Lennartz and Andreas Dreuw. - 16 S.
In: Dalton transactions, ISSN 1477-9234. 46(2017), 22, S. 7194-7209
DOI: 10.1039/C7DT01201B
Mulks, Florian: Highly strained organogold complexes and their gold- or rhodium-catalyzed isomerizations / Florian F. Mulks, Shirin Faraji, Frank Rominger, Andreas Dreuw, and A. Stephen K. Hashmi, 2018. - 6 S.
In: Chemistry - a European journal, ISSN 1521-3765. 24(2018), 1, Seite 71-76
DOI: 10.1002/chem.201704652
Hahn, Sebastian: Alkyne-substituted N-heterophenes / Sebastian Hahn, Silke Koser, Manuel Hodecker, Olena Tverskoy, Frank Rominger, Andreas Dreuw, and Uwe… . - 4 S.
In: Chemistry - a European journal, ISSN 1521-3765. 23(2017), 34, S. 8148-8151
DOI: 10.1002/chem.201701304
Scheurer, Maximilian: Molecular mechanism of flavin photoprotection by archaeal dodecin : photoinduced electron transfer and Mg2+-promoted proton transfer / Maximilian Scheurer, Daria Brisker-Klaiman, and Andreas Dreuw. - 10 S.
In: The journal of physical chemistry, ISSN 1520-5207. 121(2017), 46, S. 10457-10466
DOI: 10.1021/acs.jpcb.7b08597
Ji, Lei: Preparation, properties, and structures of the radical anions and dianions of azapentacenes / Lei Ji, Alexandra Friedrich, Ivo Krummenacher, Antonius Eichhorn, Holger Braunschweig, Michael Moos,… . - 9 S.
In: Journal of the American Chemical Society, ISSN 1520-5126. 139(2017), 44, S. 15968-15976
DOI: 10.1021/jacs.7b09460
Lefrancois, Daniel: The spin-flip variant of the algebraic-diagrammatic construction yields the correct topology of S1/S0 conical intersections / Daniel Lefrancois, Deniz Tuna, Todd J. Martínez, and Andreas Dreuw. - 6 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 13(2017), 9, S. 4436-4441
DOI: 10.1021/acs.jctc.7b00634
Prager, Stefan: Implementation and application of the frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator up to third order / Stefan Prager, Alexander Zech, Tomasz A. Wesolowski, and Andreas Dreuw. - 15 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 13(2017), 10, S. 4711-4725
DOI: 10.1021/acs.jctc.7b00461
Rehn, Dirk R.: Resonant inelastic X-ray scattering amplitudes and cross sections in the algebraic diagrammatic construction/intermediate state representation (ADC/ISR) approach / Dirk R. Rehn, Andreas Dreuw, and Patrick Norman. - 8 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 13(2017), 11, S. 5552-5559
DOI: 10.1021/acs.jctc.7b00636
Plasser, Felix: Detailed wave function analysis for multireference methods : implementation in the Molcas program package and applications to tetracene / Felix Plasser, Stefanie A. Mewes, Andreas Dreuw, and Leticia González. - 11 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 13(2017), 11, S. 5343-5353
DOI: 10.1021/acs.jctc.7b00718
Yang, Chong: Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations / Chong Yang and Andreas Dreuw. - 10 S.
In: Journal of computational chemistry, ISSN 1096-987X. 38(2017), 17, S. 1528-1537
DOI: 10.1002/jcc.24794
Slavov, Chavdar: Ultrafast excited-state deactivation dynamics of cyclotrisazobenzene : a novel type of UV-B absorber / Chavdar Slavov, Chong Yang, Luca Schweighauser, Hermann A. Wegner, Andreas Dreuw, and Josef Wachtvei… . - 5 S.
In: ChemPhysChem, ISSN 1439-7641. 18(2017), 16, S. 2137-2141
DOI: 10.1002/cphc.201700384
Neudecker, Tim: Quantum chemical strain analysis for mechanochemical processes / Tim Stauch and Andreas Dreuw. - 8 S.
In: Accounts of chemical research, ISSN 1520-4898. 50(2017), 4, S. 1041-1048
DOI: 10.1021/acs.accounts.7b00038
Fransson, Thomas: Static polarizabilities and C6 dispersion coefficients using the algebraicdiagrammatic construction scheme for the complex polarization propagator / Thomas Fransson, Dirk R. Rehn, Andreas Dreuw, and Patrick Norman
In: The journal of chemical physics, ISSN 1089-7690. 146(2017,9) Artikelnummer 094301, 13 Seiten
DOI: 10.1063/1.4977039
Kirschner, Sven: How boron doping shapes the optoelectronic properties of canonical and phenylene-containing oligoacenes : a combined experimental and theoretical investigation / Sven Kirschner, Jan-Michael Mewes, Michael Bolte, Hans-Wolfram Lerner, Andreas Dreuw, and Matthias W… . - 13 S.
In: Chemistry - a European journal, ISSN 1521-3765. 23(2017), 21, S. 5104-5116
DOI: 10.1002/chem.201700056
Faraji, Shirin: Insights into light-driven DNA repair by photolyases : challenges and opportunities for electronic structure theory / Shirin Faraji and Andreas Dreuw. - 14 S.
In: Photochemistry and photobiology, ISSN 1751-1097. 93(2017), 1, S. 37-50
DOI: 10.1111/php.12679
Mewes, Stefanie: Universal exciton size in organic polymers is determined by nonlocal orbital exchange in time-dependent density functional theory / Stefanie A. Mewes, Felix Plasser, and Andreas Dreuw. - 6 S.
In: The journal of physical chemistry letters, ISSN 1948-7185. 8(2017), 6, S. 1205-1210
DOI: 10.1021/acs.jpclett.7b00157
Bohnwagner, Mercedes V.: Regular fluorescence of 4-Fluoro-N,N-dimethylaniline : no charge transfer and no twisting / Mercedes Vanessa Bohnwagner, Andreas Dreuw. - 8 S.
In: The journal of physical chemistry, ISSN 1520-5215. 121(2017), 31, S. 5834-5841
DOI: 10.1021/acs.jpca.7b05939
Krämer, Maximilian: Comprehensive look at the photochemistry of Tolane / Maximilian Krämer, Uwe H.F. Bunz, and Andreas Dreuw. - 8 S.
In: The journal of physical chemistry, ISSN 1520-5215. 121(2017), 5, S. 946-953
DOI: 10.1021/acs.jpca.6b09596
Mewes, Jan-Michael: On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution / Jan-Michael Mewes, John M. Herbert and Andreas Dreuw. - 11 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 19(2017), 2, S. 1644-1654
DOI: 10.1039/C6CP05986D
Bohnwagner, Mercedes V.: 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 / Mercedes V. Bohnwagner, Irene Burghardt and Andreas Dreuw. - 9 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 19(2017), 21, S. 13951-13959
DOI: 10.1039/C7CP01460K
Gustmann, Henrik: Spin the light off : rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label / Henrik Gustmann, Daniel Lefrancois, Andreas J. Reuss, Dnyaneshwar B. Gophane, Markus Braun, Andreas … . - 10 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 19(2017), 38, S. 26255-26264
DOI: 10.1039/C7CP03975A
Ma, Jiani: Unravelling the early photochemical behavior of (8-substituted-7-hydroxyquinolinyl)methyl acetates through electronic structure theory and ultrafast transient absorption spectroscopy / Jiani Ma, Jan-Michael Mewes, Kyle T. Harris, Timothy M. Dore, David Lee Phillips and Andreas Dreuw. - 8 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 19(2017), 2, S. 1089-1096
DOI: 10.1039/C6CP05499D
Osiak, Jaroslaw: Twist it! : The acid-dependent isomerization of homoleptic carbenic iridium(III) complexes / Jaroslaw G. Osiak, Tobias Setzer, Peter G. Jones, Christian Lennartz, Andreas Dreuw, Wolfgang Kowals… . - 4 S.
In: Chemical communications, ISSN 1364-548X. 53(2017), 23, S. 3295-3298
DOI: 10.1039/C7CC00697G
Krauter, Caroline M.: Algebraic diagrammatic construction for the polarization propagator with spin-orbit coupling / Caroline M. Krauter, Bernd Schimmelpfennig, Markus Pernpointner, Andreas Dreuw. - 8 S.
In: Chemical physics. 482(2017), S. 286-293
DOI: 10.1016/j.chemphys.2016.09.018
Komainda, Adrian: Theoretical study of the initial non-radiative 1 Bu → 2 Ag transition in the fluorescence quenching of s-trans-butadine : electronic structure methods and quantum dynamics / A. Komainda, D. Lefrancois, A. Dreuw, H. Köppel, 12 January 2017. - 12 S.
In: Chemical physics. 482(2017), Seite 27-38
DOI: 10.1016/j.chemphys.2016.09.031
Dreuw, Andreas: Electrons and nuclei in motion : correlation and dynamics in molecules / Andreas Dreuw, Thomas Sommerfeld, Nimrod Moiseyev, Horst Köppel, 12 January 2017. - 2 S.
In: Chemical physics. 482(2017), Seite 1-2
DOI: 10.1016/j.chemphys.2016.10.011
Bohnwagner, Mercedes V.: Solvent polarity tunes the barrier height for twisted intramolecular charge transfer in N-pyrrolobenzonitrile (PBN) / Mercedes V. Bohnwagner, Irene Burghardt, and Andreas Dreuw. - 14 S.
In: The journal of physical chemistry, ISSN 1520-5215. 120(2016), 1, S. 14-27
DOI: 10.1021/acs.jpca.5b09115
Neudecker, Tim: Can strained hydrocarbons be “forced” to be stable? / Tim Stauch, Benjamin Günther, and Andreas Dreuw. - 7 S.
In: The journal of physical chemistry, ISSN 1520-5215. 120(2016), 36, S. 7198-7204
DOI: 10.1021/acs.jpca.6b05461
Neudecker, Tim: Advances in quantum mechanochemistry : electronic structure methods and force analysis / Tim Stauch and Andreas Dreuw. - 44 S.
In: Chemical reviews, ISSN 1520-6890. 116(2016), 22, S. 14137-14180
DOI: 10.1021/acs.chemrev.6b00458
Miteva, Tsveta: X-Ray absorption spectra of microsolvated metal cations / T. Miteva, J. Wenzel, S. Klaiman, A. Dreuw and K. Gokhberg. - 11 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 18(2016), 25, S. 16671-16681
DOI: 10.1039/C6CP02606K
Neudecker, Tim: Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating / Tim Stauch and Andreas Dreuw. - 6 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 18(2016), 23, S. 15848-15853
DOI: 10.1039/C6CP02395A
Neudecker, Tim: Response to comment on T. Stauch, A. Dreuw, “Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating”, Phys. Chem. Chem. Phys., 2016, 18, 15848 / Tim Stauch and Andreas Dreuw. - 4 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 18(2016), 38, S. 26994-26997
DOI: 10.1039/C6CP05876K
Neudecker, Tim: Spectroscopic monitoring of mechanical forces during protein folding by using molecular force probes / Tim Stauch, Marvin T. Hoffmann, and Andreas Dreuw, 1 March 2016. - 7 S.
In: ChemPhysChem, ISSN 1439-7641. 17(2016), 10, Seite 1486-1492
DOI: 10.1002/cphc.201600016
Fletcher, Katharyn M.: Fluorescence quenching of benzaldehyde in water by hydrogen atom abstraction / Katharyn Fletcher, Uwe H. F. Bunz, and Andreas Dreuw. - 4 S.
In: ChemPhysChem, ISSN 1439-7641. 17(2016), 17, S. 2650-2653
DOI: 10.1002/cphc.201501059
Neudecker, Tim: Knots “choke off” polymers upon stretching / Tim Stauch and Andreas Dreuw. - 4 S.
In: Angewandte Chemie, ISSN 1521-3773. 55(2016), 2, S. 811-814
DOI: 10.1002/anie.201508706
Ji, Lei: The radical anion and dianion of tetraazapentacene / Lei Ji, Martin Haehnel, Ivo Krummenacher, Philipp Biegger, Florian L. Geyer, Olena Tverskoy, Manuel … . - 4 S.
In: Angewandte Chemie, ISSN 1521-3773. 55(2016), 35, S. 10498-10501
DOI: 10.1002/anie.201603177
Baumgärtner, Kevin: A conformationally stable contorted hexabenzoovalene / Kevin Baumgärtner, Ana Lucia Meza Chincha, Andreas Dreuw, Frank Rominger, and Michael Mastalerz. - 5 S.
In: Angewandte Chemie, ISSN 1521-3757. 128(2016), 50, S. 15823-15827
DOI: 10.1002/ange.201607740
Prager, Stefan: First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order / Stefan Prager, Alexander Zech, Francesco Aquilante, Andreas Dreuw, and Tomasz A. Wesolowski
In: The journal of chemical physics, ISSN 1089-7690. 144(2016,20) Artikelnummer 204103, 14 Seiten
DOI: 10.1063/1.4948741
Schmidt, Norman Anja: Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene / Norman Schmidt, Jan Wenzel, Andreas Dreuw, Rainer H. Fink, Wolfgang Hieringer
In: The journal of chemical physics, ISSN 1089-7690. 145(2016,23) Artikelnummer 234307, 8 Seiten
DOI: 10.1063/1.4972013
Lefrancois, Daniel: Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator / Daniel Lefrancois, Dirk R. Rehn, and Andreas Dreuw
In: The journal of chemical physics, ISSN 1089-7690. 145(2016,8) Artikelnummer 084102, 8 Seiten
DOI: 10.1063/1.4961298
Dova, Davide: Tetrathia[7]helicene phosphorus derivatives : experimental and theoretical investigations of electronic properties, and preliminary applications as organocatalysts / Davide Dova, Lucia Viglianti, Patrizia R. Mussini, Stefan Prager, Andreas Dreuw, Arnaud Voituriez, E… . - 13 S.
In: Asian journal of organic chemistry, ISSN 2193-5815. 5(2016), 4, S. 537-549
DOI: 10.1002/ajoc.201600025
Meyer, Kristina: Excited-state phase control in strong laser fields : from fundamental to complex systems / Kristina Meyer, Zuoye Liu, Niklas Müller, Jan-Michael Mewes, Andreas Dreuw, Tiago Buckup, Marcus Mot…
In: International Conference on Ultrafast Phenomena 2016, Santa Fe, New Mexico United States, 17-22 July 2016. (2016) Artikel-Nummer UF2A.4
DOI: 10.1364/UP.2016.UF2A.4
Slavov, Chavdar: Ultrafast isomerization dynamics of bisazobenzenes / Chavdar Slavov, Chong Yang, Luca Schweighauser, Chokri Boumrifak, Hermann A. Wegner, Andreas Dreuw, …
In: International Conference on Ultrafast Phenomena 2016, Santa Fe, New Mexico United States, 17-22 July 2016. (2016) Artikel-Nummer UTh3B.3
DOI: 10.1364/UP.2016.UTh3B.3
Mewes, Stefanie: Excitons in poly(para phenylene vinylene) : a quantum-chemical perspective based on high-level ab initio calculations / Stefanie A. Mewes, Jan-Michael Mewes, Andreas Dreuw and Felix Plasser. - 16 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 18(2016), 4, S. 2548-2563
DOI: 10.1039/C5CP07077E
Slavov, Chavdar: Connectivity matters : ultrafast isomerization dynamics of bisazobenzene photoswitches / Chavdar Slavov, Chong Yang, Luca Schweighauser, Andreas Dreuw, Hermann A. Wegner and Josef Wachtveit… . - 10 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 18(2016), 22, S. 14795-14804
DOI: 10.1039/C6CP00603E
Kohl, Bernd: Attractive dispersion interactions versus steric repulsion of tert-butyl groups in the crystal packing of a D3h-symmetric tris(quinoxalinophenanthrophenazine) / Bernd Kohl, Mercedes V. Bohnwagner, Frank Rominger, Hubert Wadepohl, Andreas Dreuw, and Michael Mast… . - 10 S.
In: Chemistry - a European journal, ISSN 1521-3765. 22(2016), 2, S. 646-655
DOI: 10.1002/chem.201503863
Neudecker, Tim: Rational design of improved dienophiles for in vivo tetrazine-trans-cyclooctene ligation / Tim Stauch, Jan Felix Scholtes, Andreas Dreuw, 16 June 2016. - 3 S.
In: Chemical physics letters. 654(2016), Supplement C, Seite 6-8
DOI: 10.1016/j.cplett.2016.04.044
Faraji, Shirin: Characterization of the intermediate in and identification of the repair mechanism of (6-4) photolesions by photolyases / Shirin Faraji, Dongping Zhong, and Andreas Dreuw. - 4 S.
In: Angewandte Chemie, ISSN 1521-3773. 55(2016), 17, S. 5175-5178
DOI: 10.1002/anie.201511950
Knippenberg, Stefan: Benchmarking post-hartree-fock methods to describe the nonlinear optical properties of polymethines : an investigation of the accuracy of algebraic diagrammatic construction (ADC) approaches / Stefan Knippenberg, Rebecca L. Gieseking, Dirk R. Rehn, Sukrit Mukhopadhyay, Andreas Dreuw, and Jean… . - 12 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 12(2016), 11, S. 5465-5476
DOI: 10.1021/acs.jctc.6b00615
Hodecker, Manuel: Simulation of vacuum UV absorption and electronic circular dichroism spectra of methyl oxirane : the role of vibrational effects / Manuel Hodecker, Malgorzata Biczysko, Andreas Dreuw, and Vincenzo Barone. - 14 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 12(2016), 6, S. 2820-2833
DOI: 10.1021/acs.jctc.6b00121
Wenzel, Jan: Physical properties, exciton analysis, and visualization of core-excited states : an intermediate state representation approach / Jan Wenzel and Andreas Dreuw. - 17 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 12(2016), 3, S. 1314-1330
DOI: 10.1021/acs.jctc.5b01161
Neudecker, Tim: Predicting the efficiency of photoswitches using force analysis / Tim Stauch and Andreas Dreuw. - 5 S.
In: The journal of physical chemistry letters, ISSN 1948-7185. 7(2016), 7, S. 1298-1302
DOI: 10.1021/acs.jpclett.6b00455
Tuna, Deniz: 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 / Deniz Tuna, Daniel Lefrancois, Łukasz Wolański, Samer Gozem, Igor Schapiro, Tadeusz Andruniów, Andre… . - 24 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 11(2015), 12, S. 5758-5781
DOI: 10.1021/acs.jctc.5b00022
Krauter, Caroline M.: Identification of plasmons in molecules with scaled ab initio approaches / Caroline M. Krauter, Stephan Bernadotte, Christoph R. Jacob, Markus Pernpointner, and Andreas Dreuw. - 10 S.
In: The journal of physical chemistry, ISSN 1932-7455. 119(2015), 43, S. 24564-24573
DOI: 10.1021/acs.jpcc.5b07659
Shao, Yihan: Advances in molecular quantum chemistry contained in the Q-Chem 4 program package / Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T.B. Gilbert, Michael Wormit, Joerg Kussmann, … , 2015. - 32 S.
In: Molecular physics, ISSN 1362-3028. 113(2015), 2, Seite 184-215
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Schelkle, Korwin: Emission turn-on and solubility turn-off in conjugated polymers : one- and two-photon-induced removal of fluorescence-quenching solubilizing groups / Korwin M. Schelkle, Steffy Becht, Shirin Faraji, Martin Petzoldt, Klaus Müllen, Tiago Buckup, Andrea… . - 7 S.
In: Macromolecular rapid communications, ISSN 1521-3927. 36(2015), 1, S. 31-37
DOI: 10.1002/marc.201400562
Plasser, Felix: Statistical analysis of electronic excitation processes : spatial location, compactness, charge transfer, and electron-hole correlation / Felix Plasser, Benjamin Thomitzni, Stefanie A. Bäppler, Jan Wenzel, Dirk R. Rehn, Michael Wormit, an… , 29 June 2015. - 12 S.
In: Journal of computational chemistry, ISSN 1096-987X. 36(2015), 21, Seite 1609-1620
DOI: 10.1002/jcc.23975
Holland, David M.P.: A study of the excited electronic states of normal and fully deuterated furan by photoabsorption spectroscopy and high-level ab initio calculations / D.M.P. Holland, E.A. Seddon, A.B. Trofimov, E.V. Gromov, M. Wormit, A. Dreuw, T. Korona, N. de Olive… . - 12 S.
In: Journal of molecular spectroscopy, ISSN 0022-2852. 315(2015), Supplement C, S. 184-195
DOI: 10.1016/j.jms.2015.03.002
Dreuw, Andreas: The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states / Andreas Dreuw and Michael Wormit. - 14 S.
In: Wiley interdisciplinary reviews, ISSN 1759-0884. 5(2015), 1, S. 82-95
DOI: 10.1002/wcms.1206
Mewes, Jan-Michael: Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution / Jan-Michael Mewes, Zhi-Qiang You, Michael Wormit, Thomas Kriesche, John M. Herbert, Andreas Dreuw, January 28, 2015. - 19 S.
In: The journal of physical chemistry, ISSN 1520-5215. 119(2015), 21, Seite 5446-5464
DOI: 10.1021/jp511163y
Knippenberg, Stefan: Strong electronic coupling dominates the absorption and fluorescence spectra of covalently bound BisBODIPYs / S. Knippenberg, M.V. Bohnwagner, P.H.P. Harbach, and A. Dreuw, January 30, 2015. - 9 S.
In: The journal of physical chemistry, ISSN 1520-5215. 119(2015), 8, Seite 1323-1331
DOI: 10.1021/acs.jpca.5b00637
Neudecker, Tim: On the use of different coordinate systems in mechanochemical force analyses / Tim Stauch and Andreas Dreuw
In: The journal of chemical physics, ISSN 1089-7690. 143(2015,7) Artikelnummer 074118, 8 Seiten
DOI: 10.1063/1.4928973
Schneider, Matthias: A fresh look at the photoelectron spectrum of bromobenzene : a third-order non-Dyson electron propagator study / M. Schneider, D. Yu. Soshnikov, D.M.P. Holland, I. Powis, E. Antonsson, M. Patanen, C. Nicolas, C. M… , 9 October 2015. - 12 S.
In: The journal of chemical physics, ISSN 1089-7690. 143(2015,14) Artikelnummer 144103, 12 Seiten
DOI: 10.1063/1.4931643
Wenzel, Jan: Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states / Jan Wenzel, Andre Holzer, Michael Wormit, Andreas Dreuw
In: The journal of chemical physics, ISSN 1089-7690. 142(2015,21) Artikelnummer 214104, 18 Seiten
DOI: 10.1063/1.4921841
Lefrancois, Daniel: Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz / Daniel Lefrancois, Michael Wormit, and Andreas Dreuw, 28 September 2015. - 10 S.
In: The journal of chemical physics, ISSN 1089-7690. 143(2015,12) Artikelnummer 124107, 10 Seiten
DOI: 10.1063/1.4931653
Dova, Davide: Chiral thiahelicene-based alkyl phosphine-borane complexes : synthesis, x-ray characterization, and theoretical and experimental investigations of optical properties / Davide Dova, Silvia Cauteruccio, Stefan Prager, Andreas Dreuw, Claudia Graiff, and Emanuela Licandro. - 8 S.
In: The journal of organic chemistry, ISSN 1520-6904. 80(2015), 8, S. 3921-3928
DOI: 10.1021/acs.joc.5b00243
Plasser, Felix: High-level ab initio computations of the absorption spectra of organic iridium complexes / Felix Plasser and Andreas Dreuw. - 14 S.
In: The journal of physical chemistry, ISSN 1520-5215. 119(2015), 6, S. 1023-1036
DOI: 10.1021/jp5122917
Brisker-Klaiman, Daria: Explaining level inversion of the La and Lb states of indole and indole derivatives in polar solvents / Daria Brisker-Klaiman and Andreas Dreuw. - 8 S.
In: ChemPhysChem, ISSN 1439-7641. 16(2015), 8, S. 1695-1702
DOI: 10.1002/cphc.201500073
Powis, Ivan: The influence of the bromine atom Cooper minimum on the photoelectron angular distributions and branching ratios of the four outermost bands of bromobenzene / I. Powis, D.M.P. Holland, E. Antonsson, M. Patanen, C. Nicolas, C. Miron, M. Schneider, D. Yu. Soshn… , 9 October 2015. - 13 S.
In: The journal of chemical physics, ISSN 1089-7690. 143(2015,14) Artikelnummer 144304, 13 Seiten
DOI: 10.1063/1.4931642
Mewes, Stefanie: Exciton analysis in time-dependent density functional theory : how functionals shape excited-state characters / Stefanie A. Mewes, Felix Plasser, and Andreas Dreuw
In: The journal of chemical physics, ISSN 1089-7690. 143(2015,17) Artikelnummer 171101, 5 Seiten
DOI: 10.1063/1.4935178
You, Zhi-Qiang: Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models / Zhi-Qiang You, Jan-Michael Mewes, Andreas Dreuw, and John M. Herbert
In: The journal of chemical physics, ISSN 1089-7690. 143(2015,20) Artikelnummer 204104, 14 Seiten
DOI: 10.1063/1.4936357
Meyer, Kristina: Signatures and control of strong-field dynamics in a complex system / Kristina Meyer, Zuoye Liu, Niklas Müller, Jan-Michael Mewes, Andreas Dreuw, Tiago Buckup, Marcus Mot… . - 6 S.
In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 1091-6490. 112(2015), 51, S. 15613-15618
DOI: 10.1073/pnas.1509201112
Neudecker, Tim: Force-spectrum relations for molecular optical force probes / Tim Stauch and Andreas Dreuw. - 3 S.
In: Angewandte Chemie, ISSN 1521-3773. 53(2014), 10, S. 2759-2761
DOI: 10.1002/anie.201309794
Faraji, Shirin: Physicochemical mechanism of light-driven DNA repair by (6-4) photolyases / Shirin Faraji and Andreas Dreuw. - 18 S.
In: Annual review of physical chemistry, ISSN 1545-1593. 65(2014), S. 275-292
DOI: 10.1146/annurev-physchem-040513-103626
Mewes, Stefanie: Exciton analysis of many-body wave functions : bridging the gap between the quasiparticle and molecular orbital pictures / Stefanie A. Bäppler, Felix Plasser, Michael Wormit, and Andreas Dreuw, 26 November 2014. - 12 S.
In: Physical review, ISSN 1094-1622. 90(2014,5) Artikelnummer 052521, 12 Seiten
DOI: 10.1103/PhysRevA.90.052521
Neudecker, Tim: A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules / Tim Stauch and Andreas Dreuwa
In: The journal of chemical physics, ISSN 1089-7690. 140(2014,13) Artikelnummer 134107, 10 Seiten
DOI: 10.1063/1.4870334
Harbach, Philipp H. P.: The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules : efficient implementation and benchmarking / Philipp H.P. Harbach, Michael Wormit, and Andreas Dreuw, 13 August 2014. - 17 S.
In: The journal of chemical physics, ISSN 1089-7690. 141(2014,17) Artikelnummer 064113, 17 Seiten
DOI: 10.1063/1.4892418
Wormit, Michael: Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator / Michael Wormit, Dirk R. Rehn, Philipp H.P. Harbach, Jan Wenzel, Caroline M. Krauter, Evgeny Epifanov… , 04 Mar 2014. - 11 S.
In: Molecular physics, ISSN 1362-3028. 112(2014), 5-6, Seite 774-784
DOI: 10.1080/00268976.2013.859313
Fletcher, Katharyn M.: Potential energy surfaces and approximate kinetic model for the excited state dynamics of Pigment Yellow 101 / Katharyn Fletcher, Andreas Dreuw, Shirin Faraji. - 9 S.
In: Computational and theoretical chemistry, ISSN 2210-271X. 1040-1041(2014), Supplement C, S. 177-185
DOI: 10.1016/j.comptc.2014.04.003
Mewes, Jan-Michael: On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory / Jan-M. Mewes, Vladimir Jovanović, Christel M. Marian and Andreas Dreuw, 2nd May 2014. - 14 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 16(2014), 24, Seite 12393-12406
DOI: 10.1039/C4CP01232A
Dreuw, Andreas: Calculation of complex bio- and organic systems : from ground-state reactivity and spectroscopy to excited-state dynamics / Andreas Dreuw, Gregory J.O. Beran, and Johannes Neugebauer. - 2 S.
In: ChemPhysChem, ISSN 1439-7641. 15(2014), 15, S. 3139-3140
DOI: 10.1002/cphc.201402644
Kohl-Landgraf, Jörg: Mechanism of the photoinduced uncaging reaction of puromycin protected by a 6-nitroveratryloxycarbonyl group / Jörg Kohl-Landgraf, Florian Buhr, Daniel Lefrancois, Jan-Michael Mewes, Harald Schwalbe, Andreas Dre… . - 9 S.
In: Journal of the American Chemical Society, ISSN 1520-5126. 136(2014), 9, S. 3430-3438
DOI: 10.1021/ja410594y
Wenzel, Jan: Calculating X-ray absorption spectra of open-shell molecules with the unrestricted algebraic-diagrammatic construction scheme for the polarization propagator / Jan Wenzel, Michael Wormit, and Andreas Dreuw. - 16 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 10(2014), 10, S. 4583-4598
DOI: 10.1021/ct5006888
Wenzel, Jan: 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 / Jan Wenzel, Michael Wormit, and Andreas Dreuw. - 16 S.
In: Journal of computational chemistry, ISSN 1096-987X. 35(2014), 26, S. 1900-1915
DOI: 10.1002/jcc.23703
Prager, Stefan: Ultrafast CSpiro-O dissociation via a conical intersection drives spiropyran to merocyanine photoswitching / Stefan Prager, Irene Burghardt, and Andreas Dreuw, January 27, 2014. - 11 S.
In: The journal of physical chemistry, ISSN 1520-5215. 118(2014), 8, Seite 1339-1349
DOI: 10.1021/jp4088942
Plasser, Felix: New tools for the systematic analysis and visualization of electronic excitations : II. Applications / Felix Plasser, Stefanie A. Bäppler, Michael Wormit, and Andreas Dreuw
In: The journal of chemical physics, ISSN 1089-7690. 141(2014,2) Artikelnummer 024107, 12 Seiten
DOI: 10.1063/1.4885820
Plasser, Felix: New tools for the systematic analysis and visualization of electronic excitations : I. Formalism / Felix Plasser, Michael Wormit, and Andreas Dreuw
In: The journal of chemical physics, ISSN 1089-7690. 141(2014,13) Artikelnummer 024106, 13 Seiten
DOI: 10.1063/1.4885819
Krauter, Caroline M.: Plasmons in molecules : microscopic characterization based on orbital transitions and momentum conservation / Caroline M. Krauter, Jochen Schirmer, Christoph R. Jacob, Markus Pernpointner, and Andreas Dreuw
In: The journal of chemical physics, ISSN 1089-7690. 141(2014,10) Artikelnummer 104101, 11 Seiten
DOI: 10.1063/1.4894266
Menning, Sebastian: Bridged tolanes : a twisted tale / Sebastian Menning, Maximilian Krämer, Andrew Duckworth, Frank Rominger, Andrew Beeby, Andreas Dreuw,… . - 8 S.
In: The journal of organic chemistry, ISSN 1520-6904. 79(2014), 14, S. 6571-6578
DOI: 10.1021/jo5010235
Kumpf, Jan: Detection of amines with extended distyrylbenzenes by strip assays / Jan Kumpf, Jan Freudenberg, Katharyn Fletcher, Andreas Dreuw, and Uwe H. F. Bunz. - 12 S.
In: The journal of organic chemistry, ISSN 1520-6904. 79(2014), 14, S. 6634-6645
DOI: 10.1021/jo501129d
Plasser, Felix: New tools for the systematic analysis and visualization of electronic excitations : II. Applications / F. Plasser, S. A. Bäppler, M. Wormit, A. Dreuw. - 12 S.
In: The journal of chemical physics, ISSN 0021-9606. 141(2014), S. 024107/1-024107/12
Plasser, Felix: New tools for the systematic analysis and visualization of electronic excitations : I. Formalism / F. Plasser, M. Wormit, A. Dreuw. - 13 S.
In: The journal of chemical physics, ISSN 0021-9606. 141(2014), S. 024106/1-024106/13
Krauter, Caroline M.: Plasmons in molecules : Microscopic characterization based on orbital transitions and momentum conservation / C. M. Krauter, J. Schirmer, C. R. Jacob, M. Pernpointner and A. Dreuw. - 11 S.
In: The journal of chemical physics, ISSN 0021-9606. 141(2014), S. 104101/1-104101/11
Faraji, Shirin: Combined QM/MM investigation on the light-driven electron-induced repair of the (6-4) thymine dimer catalyzed by DNA photolyase / Shirin Faraji, Gerrit Groenhof, and Andreas Dreuw. - 9 S.
In: The journal of physical chemistry, ISSN 1520-5207. 117(2013), 35, S. 10071-10079
DOI: 10.1021/jp401662z
Cauteruccio, Silvia: Gold(I) complexes of tetrathiaheterohelicene phosphanes / Silvia Cauteruccio, Annette Loos, Alberto Bossi, Maria Camila Blanco Jaimes, Davide Dova, Frank Romi… . - 10 S.
In: Inorganic chemistry, ISSN 1520-510X. 52(2013), 14, S. 7995-8004
DOI: 10.1021/ic4005533
Harbach, Philipp H. P.: Intermolecular coulombic decay in biology : the initial electron detachment from FADH- in DNA photolyases / Philipp H.P. Harbach, Matthias Schneider, Shirin Faraji, and Andreas Dreuw, March 5, 2013. - 7 S.
In: The journal of physical chemistry letters, ISSN 1948-7185. 4(2013), 6, Seite 943-949
DOI: 10.1021/jz400104h
García-Fernández, Pablo: A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory / Pablo García-Fernández, Ljubica Andjelković, Matija Zlatar, Maja Gruden-Pavlović, and Andreas Dreuw
In: The journal of chemical physics, ISSN 1089-7690. 139(2013,17) Artikelnummer 174101, 11 Seiten
DOI: 10.1063/1.4827398
Staudt, Heike: Directed manipulation of a flavoprotein photocycle / Heike Staudt, Michael Georg Hoesl, Andreas Dreuw, Sascha Serdjukow, Dieter Oesterhelt, Nediljko Budi… . - 4 S.
In: Angewandte Chemie, ISSN 1521-3773. 52(2013), 32, S. 8463-8466
DOI: 10.1002/anie.201302334
Epifanovsky, Evgeny: New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations / Evgeny Epifanovsky, Michael Wormit, Tomasz Kuś, Arie Landau, Dmitry Zuev, Kirill Khistyaev, Prashant… . - 17 S.
In: Journal of computational chemistry, ISSN 1096-987X. 34(2013), 26, S. 2293-2309
DOI: 10.1002/jcc.23377
Krauter, Caroline M.: Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order / Caroline M. Krauter, Markus Pernpointner, and Andreas Dreuw
In: The journal of chemical physics, ISSN 1089-7690. 138(2013,4) Artikelnummer 044107, 12 Seiten
DOI: 10.1063/1.4776675
Mewes, Jan-Michael: On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds / Jan-Michael Mewes and Andreas Dreuw. - 8 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 15(2013), 18, S. 6691-6698
DOI: 10.1039/C3CP44338H
Wenzel, Jan: Charge and energy transfer in a bithiophene perylenediimide based donor-acceptor-donor system for use in organic photovoltaics / Jan Wenzel, Andreas Dreuw and Irene Burghardt. - 13 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 15(2013), 28, S. 11704-11716
DOI: 10.1039/C3CP51402A
Dreuw, Andreas: A quantum chemical perspective on (6-4) photolesion repair by photolyases / Andreas Dreuw and Shirin Faraji. - 13 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 15(2013), 46, S. 19957-19969
DOI: 10.1039/C3CP53313A
Faraji, Shirin: Quantum chemical study of the enzymatic repair of T(6-4)C/C(6-4)T UV-photolesions by DNA photolyases / Shirin Faraji, Lukas Wirz, and Andreas Dreuw. - 8 S.
In: ChemPhysChem, ISSN 1439-7641. 14(2013), 12, S. 2817-2824
DOI: 10.1002/cphc.201300223
Menning, Sebastian: Twisted tethered tolanes : unanticipated long-lived phosphorescence at 77 K / Sebastian Menning, Maximilian Krämer, Benjamin A. Coombs, Frank Rominger, Andrew Beeby, Andreas Dreu… . - 4 S.
In: Journal of the American Chemical Society, ISSN 1520-5126. 135(2013), 6, S. 2160-2163
DOI: 10.1021/ja400416r
Freudenberg, Jan: Water-soluble cruciforms and distyrylbenzenes : synthesis, characterization, and pH-dependent amine-sensing properties / Jan Freudenberg, Jan Kumpf, Vera Schäfer, Eric Sauter, Svenja J. Wörner, Kerstin Brödner, Andreas Dr… . - 11 S.
In: The journal of organic chemistry, ISSN 1520-6904. 78(2013), 10, S. 4949-4959
DOI: 10.1021/jo400576y
Cauteruccio, Silvia: Gold(I) complexes of tetrathiaheterohelicene phosphanes / Silvia Cauteruccio ... Maria Camila Blanco Jaimes ... Frank Rominger, Prager, Stefan, Andreas Dreuw … , 2013. - 10 S.
In: Inorganic chemistry, ISSN 0020-1669. 52(2013), 14, Seite 7995-8004
Gard, Matthew N.: Cruciforms’ polarized emission confirms disjoint molecular orbitals and excited states / Matthew N. Gard, Anthony J. Zucchero, Gregory Kuzmanich, Christian Oelsner, Dirk Guldi, Andreas Dreu… . - 4 S.
In: Organic letters, ISSN 1523-7052. 14(2012), 4, S. 1000-1003
DOI: 10.1021/ol203321m
Faraji, Shirin: Proton-transfer-steered mechanism of photolesion repair by (6-4)-photolyases / Shirin Faraji and Andreas Dreuw. - 4 S.
In: The journal of physical chemistry letters, ISSN 1948-7185. 3(2012), 2, S. 227-230
DOI: 10.1021/jz201587v
Knippenberg, Stefan: Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach : two-photon absorption spectra / S. Knippenberg, D.R. Rehn, M. Wormit, J.H. Starcke, I.L. Rusakova, A.B. Trofimov, and A. Dreuw
In: The journal of chemical physics, ISSN 1089-7690. 136(2012,15) Artikelnummer 064107, 15 Seiten
DOI: 10.1063/1.3682324
Lieblein, Anna Lena: The nature of hydrogen bonds in cytidine⋅⋅⋅H+⋅⋅⋅cytidine DNA base pairs / Anna Lena Lieblein, Maximilian Krämer, Andreas Dreuw, Boris Fürtig, and Harald Schwalbe. - 4 S.
In: Angewandte Chemie, ISSN 1521-3773. 51(2012), 17, S. 4067-4070
DOI: 10.1002/anie.201200549
Dreuw, Andreas: Computational design of improved two-photon active caging compounds based on nitrodibenzofuran / Andreas Dreuw, Matthias A. Polkehn, Robert Binder, Alexander Heckel, Stefan Knippenberg. - 9 S.
In: Journal of computational chemistry, ISSN 1096-987X. 33(2012), 22, S. 1797-1805
DOI: 10.1002/jcc.23007
Mewes, Jan-Michael: Combined theoretical and experimental investigation of the photodecarboxylation of nitrophenylacetates and its implications for the design of improved ortho-nitrobenzylic caging groups / Jan-M. Mewes, Elena Pepler, Josef Wachtveitl, and Andreas Dreuw. - 17 S.
In: The journal of physical chemistry, ISSN 1520-5215. 116(2012), 48, S. 11846-11862
DOI: 10.1021/jp3071629
Knippenberg, Stefan: The molecular mechanism of photochromism in photo-enolizable quinoline and napthyridine derivatives / S. Knippenberg, M. Schneider, P. Mangal, and A. Dreuw, November 27, 2012. - 9 S.
In: The journal of physical chemistry, ISSN 1520-5215. 116(2012), 50, Seite 12321-12329
DOI: 10.1021/jp3097692
Harbach, Philipp H. P.: The art of choosing the right quantum chemical excited-state method for large molecular systems / Philipp H.P. Harbach and Andreas Dreuw, 19 Sep 2011. - 19 S.
In: Modeling of molecular properties. (2011), Seite 29-47
DOI: 10.1002/9783527636402.ch3
Knippenberg, Stefan: Large amplitude motions in cyclopentene and 1-butene : quantum chemical insights into the ground- and excited state potential energy surfaces / Stefan Knippenberg, Maksim Kunitski, Andreas Dreuw. - 15 S.
In: Zeitschrift für physikalische Chemie, ISSN 2196-7156. 225(2011), 5, S. 525-539
DOI: 10.1524/zpch.2011.0096
Kunitski, Maksim: The conformational stability of gaseous 1-butene studied by femtosecond nonlinear spectroscopy and ab initio calculations / Maksim Kunitski, Stefan Knippenberg, Andreas Dreuw, Bernhard Brutschy. - 6 S.
In: Vibrational spectroscopy, ISSN 0924-2031. 56(2011), 1, S. 13-18
DOI: 10.1016/j.vibspec.2010.07.006
Liu, Wenlan: 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 / Wenlan Liu, Volker Settels, Philipp H.P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels. - 11 S.
In: Journal of computational chemistry, ISSN 1096-987X. 32(2011), 9, S. 1971-1981
DOI: 10.1002/jcc.21781
Neumann, Karsten: Investigating the CO2 uncaging mechanism of nitrophenylacetates by means of fs-IR spectroscopy and quantum chemical calculations / Karsten Neumann, Mirka-Kristin Verhoefen, Jan-Michael Mewes, Andreas Dreuw and Josef Wachtveitl. - 11 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 13(2011), 38, S. 17367-17377
DOI: 10.1039/C1CP21721F
Mewes, Jan-Michael: Molecular mechanism of uncaging CO2 from nitrophenylacetate provides general guidelines for improved ortho-nitrobenzyl cages / Jan-Michael Mewes, Karsten Neumann, Mirka-Kristin Verhoefen, Georg Wille, Josef Wachtveitl, and Andr… . - 4 S.
In: ChemPhysChem, ISSN 1439-7641. 12(2011), 11, S. 2077-2080
DOI: 10.1002/cphc.201100322
Knippenberg, Stefan: Simulation of photoelectron spectra using the reflection principle in combination with unrestricted excitation ADC(2) to assess the accuracy of excited-state calculations / Stefan Knippenberg, Pierre Eisenbrandt, Lukáš Šištík, Petr Slavíček, and Andreas Dreuw. - 12 S.
In: ChemPhysChem, ISSN 1439-7641. 12(2011), 17, S. 3180-3191
DOI: 10.1002/cphc.201100485
Dreuw, Andreas: An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory / Andreas Dreuw, Jürgen Plötner, Michael Wormit, Martin Head-Gordon, Anthony Dean Dutoi, 10. Mai 2010. - 14 S.
In: Zeitschrift für physikalische Chemie, ISSN 2196-7156. 224(2010), 3/4, Seite 311-324
DOI: 10.1524/zpch.2010.6107
Dreuw, Andreas: Ungewöhnliche durch Elektrostatik und Spin stabilisierte anionische Systeme / [vorgelegt von Andreas Dreuw], 2001. - 175 S. : graph. Darst.
Irngartinger, Hermann: The Cubane cage - a sensitive probe for assessing substituent effects on a four-membered ring, part II / Hermann Irngartinger, Stefan Strack, Frank Gredel, Andreas Dreuw, and Ernest W. Delle. - 5 S.
In: European journal of organic chemistry, ISSN 1099-0690. (1999), 5, S. 1253-1257
DOI: 10.1002/(SICI)1099-0690(199905)1999:5<1253AID-EJOC1253>3.0.CO;2-M

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