Andreas Dreuw - Publications

2001 Ruprecht-Karls-Universität Heidelberg, Heidelberg, Baden-Württemberg, Germany 

50 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Nikoobakht B, Dreuw A, Köppel H. Excited state dynamics of the s-trans-1, 3-butadiene cation: An ab initio quantum dynamical analysis. The Journal of Chemical Physics. 151: 104105. PMID 31521078 DOI: 10.1063/1.5108610  0.44
2019 Sen R, Dreuw A, Faraji S. Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials. Physical Chemistry Chemical Physics : Pccp. PMID 30632554 DOI: 10.1039/c8cp06527f  0.32
2018 Miteva T, Kryzhevoi NV, Sisourat N, Nicolas C, Pokapanich W, Saisopa T, Songsiriritthigul P, Rattanachai Y, Dreuw A, Wenzel J, Palaudoux J, Öhrwall G, Puettner R, Cederbaum LS, Rueff JP, et al. The All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-rays. The Journal of Physical Chemistry Letters. PMID 30020787 DOI: 10.1021/acs.jpclett.8b01783  0.72
2018 Mulks FF, Faraji S, Rominger F, Dreuw A, Hashmi ASK. Highly Strained Organogold Complexes and Their Gold- or Rhodium-Catalyzed Isomerizations. Chemistry (Weinheim An Der Bergstrasse, Germany). 24: 71-76. PMID 28976042 DOI: 10.1002/chem.201704652  0.32
2017 Pusch S, Tröster A, Lefrancois D, Farahani P, Dreuw A, Bach T, Opatz T. Mechanism and cis/trans Selectivity of Vinylogous Nazarov-Type [6π] Photocyclizations. The Journal of Organic Chemistry. PMID 29272118 DOI: 10.1021/acs.joc.7b02982  0.32
2017 Orms N, Rehn D, Dreuw A, Krylov AI. Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach. Journal of Chemical Theory and Computation. PMID 29268010 DOI: 10.1021/acs.jctc.7b01012  0.68
2017 Gustmann H, Lefrancois D, Reuss AJ, Gophane DB, Braun M, Dreuw A, Sigurdsson ST, Wachtveitl J. Spin the light off: rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label. Physical Chemistry Chemical Physics : Pccp. 19: 26255-26264. PMID 28933471 DOI: 10.1039/c7cp03975a  0.32
2017 Lefrancois D, Tuna D, Martínez TJ, Dreuw A. The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections. Journal of Chemical Theory and Computation. PMID 28742963 DOI: 10.1021/acs.jctc.7b00634  0.32
2017 Kirschner S, Mewes JM, Bolte M, Lerner HW, Dreuw A, Wagner M. How boron doping shapes the optoelectronic properties of canonical and phenylene-containing oligoacenes - a combined experimental and theoretical investigation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28177163 DOI: 10.1002/chem.201700056  0.6
2017 Faraji S, Dreuw A. Insights into Light-driven DNA Repair by Photolyases: Challenges and Opportunities for Electronic Structure Theory. Photochemistry and Photobiology. 93: 37-50. PMID 27925218 DOI: 10.1111/php.12679  0.32
2016 Mewes JM, Herbert JM, Dreuw A. On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution. Physical Chemistry Chemical Physics : Pccp. PMID 27995259 DOI: 10.1039/c6cp05986d  0.6
2016 Ma J, Mewes JM, Harris KT, Dore TM, Phillips DL, Dreuw A. Unravelling the early photochemical behavior of (8-substituted-7-hydroxyquinolinyl)methyl acetates through electronic structure theory and ultrafast transient absorption spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 27942621 DOI: 10.1039/c6cp05499d  0.6
2016 Lefrancois D, Rehn DR, Dreuw A. Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator. The Journal of Chemical Physics. 145: 084102. PMID 27586899 DOI: 10.1063/1.4961298  0.32
2016 Faraji S, Zhong D, Dreuw A. Characterization of the Intermediate in and Identification of the Repair Mechanism of (6-4) Photolesions by Photolyases. Angewandte Chemie (International Ed. in English). PMID 26996356 DOI: 10.1002/anie.201511950  0.48
2016 Mewes SA, Mewes JM, Dreuw A, Plasser F. Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations. Physical Chemistry Chemical Physics : Pccp. 18: 2548-63. PMID 26700493 DOI: 10.1039/c5cp07077e  0.6
2015 Meyer K, Liu Z, Müller N, Mewes JM, Dreuw A, Buckup T, Motzkus M, Pfeifer T. Signatures and control of strong-field dynamics in a complex system. Proceedings of the National Academy of Sciences of the United States of America. PMID 26647182 DOI: 10.1073/pnas.1509201112  0.48
2015 Tuna D, Lefrancois D, Wolański Ł, Gozem S, Schapiro I, Andruniów T, Dreuw A, Olivucci M. Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model. Journal of Chemical Theory and Computation. 11: 5758-81. PMID 26642989 DOI: 10.1021/acs.jctc.5b00022  0.52
2015 You ZQ, Mewes JM, Dreuw A, Herbert JM. Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models. The Journal of Chemical Physics. 143: 204104. PMID 26627947 DOI: 10.1063/1.4936357  0.48
2015 Lefrancois D, Wormit M, Dreuw A. Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz. The Journal of Chemical Physics. 143: 124107. PMID 26428996 DOI: 10.1063/1.4931653  0.52
2015 Plasser F, Thomitzni B, Bäppler SA, Wenzel J, Rehn DR, Wormit M, Dreuw A. Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation. Journal of Computational Chemistry. 36: 1609-20. PMID 26119286 DOI: 10.1002/jcc.23975  0.52
2015 Wenzel J, Holzer A, Wormit M, Dreuw A. Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states. The Journal of Chemical Physics. 142: 214104. PMID 26049476 DOI: 10.1063/1.4921841  0.52
2015 Dova D, Cauteruccio S, Prager S, Dreuw A, Graiff C, Licandro E. Chiral thiahelicene-based alkyl phosphine-borane complexes: synthesis, X-ray characterization, and theoretical and experimental investigations of optical properties. The Journal of Organic Chemistry. 80: 3921-8. PMID 25774697 DOI: 10.1021/acs.joc.5b00243  0.52
2015 Mewes JM, You ZQ, Wormit M, Kriesche T, Herbert JM, Dreuw A. Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution. The Journal of Physical Chemistry. A. 119: 5446-64. PMID 25629414 DOI: 10.1021/jp511163y  0.52
2015 Schelkle KM, Becht S, Faraji S, Petzoldt M, Müllen K, Buckup T, Dreuw A, Motzkus M, Hamburger M. Emission turn-on and solubility turn-off in conjugated polymers: one- and two-photon-induced removal of fluorescence-quenching solubilizing groups. Macromolecular Rapid Communications. 36: 31-7. PMID 25451983 DOI: 10.1002/marc.201400562  0.48
2014 Wenzel J, Wormit M, Dreuw A. Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator. Journal of Chemical Theory and Computation. 10: 4583-98. PMID 26588152 DOI: 10.1021/ct5006888  0.52
2014 Dreuw A, Beran GJ, Neugebauer J. Calculation of complex bio- and organic systems: from ground-state reactivity and spectroscopy to excited-state dynamics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3139-40. PMID 25302818 DOI: 10.1002/cphc.201402644  0.52
2014 Harbach PH, Wormit M, Dreuw A. The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking. The Journal of Chemical Physics. 141: 064113. PMID 25134557 DOI: 10.1063/1.4892418  0.52
2014 Wenzel J, Wormit M, Dreuw A. Calculating core-level excitations and X-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator. Journal of Computational Chemistry. 35: 1900-15. PMID 25130619 DOI: 10.1002/jcc.23703  0.52
2014 Plasser F, Bäppler SA, Wormit M, Dreuw A. New tools for the systematic analysis and visualization of electronic excitations. II. Applications. The Journal of Chemical Physics. 141: 024107. PMID 25027999 DOI: 10.1063/1.4885820  0.52
2014 Plasser F, Wormit M, Dreuw A. New tools for the systematic analysis and visualization of electronic excitations. I. Formalism. The Journal of Chemical Physics. 141: 024106. PMID 25027998 DOI: 10.1063/1.4885819  0.52
2014 Menning S, Krämer M, Duckworth A, Rominger F, Beeby A, Dreuw A, Bunz UH. Bridged tolanes: a twisted tale. The Journal of Organic Chemistry. 79: 6571-8. PMID 24937689 DOI: 10.1021/jo5010235  0.52
2014 Mewes JM, Jovanović V, Marian CM, Dreuw A. On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory. Physical Chemistry Chemical Physics : Pccp. 16: 12393-406. PMID 24827580 DOI: 10.1039/c4cp01232a  0.6
2014 Kohl-Landgraf J, Buhr F, Lefrancois D, Mewes JM, Schwalbe H, Dreuw A, Wachtveitl J. Mechanism of the photoinduced uncaging reaction of puromycin protected by a 6-nitroveratryloxycarbonyl group. Journal of the American Chemical Society. 136: 3430-8. PMID 24517286 DOI: 10.1021/ja410594y  0.6
2014 Prager S, Burghardt I, Dreuw A. Ultrafast C(Spiro)-O dissociation via a conical intersection drives spiropyran to merocyanine photoswitching. The Journal of Physical Chemistry. A. 118: 1339-49. PMID 24467195 DOI: 10.1021/jp4088942  0.52
2014 Faraji S, Dreuw A. Physicochemical mechanism of light-driven DNA repair by (6-4) photolyases Annual Review of Physical Chemistry. 65: 275-292. PMID 24364918 DOI: 10.1146/annurev-physchem-040513-103626  0.52
2013 Harbach PH, Schneider M, Faraji S, Dreuw A. Intermolecular Coulombic Decay in Biology: The Initial Electron Detachment from FADH(-) in DNA Photolyases. The Journal of Physical Chemistry Letters. 4: 943-9. PMID 26291360 DOI: 10.1021/jz400104h  0.32
2013 Epifanovsky E, Wormit M, Ku? T, Landau A, Zuev D, Khistyaev K, Manohar P, Kaliman I, Dreuw A, Krylov AI. New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. Journal of Computational Chemistry. 34: 2293-2309. PMID 24159628 DOI: 10.1002/jcc.23377  0.52
2013 Dreuw A, Faraji S. A quantum chemical perspective on (6-4) photolesion repair by photolyases Physical Chemistry Chemical Physics. 15: 19957-19969. PMID 24145385 DOI: 10.1039/c3cp53313a  0.52
2013 Faraji S, Groenhof G, Dreuw A. Combined QM/MM investigation on the light-driven electron-induced repair of the (6-4) thymine dimer catalyzed by DNA photolyase Journal of Physical Chemistry B. 117: 10071-10079. PMID 23915283 DOI: 10.1021/jp401662z  0.52
2013 Faraji S, Wirz L, Dreuw A. Quantum chemical study of the enzymatic repair of T(6-4)C/C(6-4)T UV-photolesions by DNA photolyases Chemphyschem. 14: 2817-2824. PMID 23821498 DOI: 10.1002/cphc.201300223  0.52
2010 Dutoi AD, Cederbaum LS, Wormit M, Starcke JH, Dreuw A. Tracing molecular electronic excitation dynamics in real time and space. The Journal of Chemical Physics. 132: 144302. PMID 20405991 DOI: 10.1063/1.3353161  0.52
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Dreuw A, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/b517914a  0.52
2005 Dreuw A, Head-Gordon M. Single-reference ab initio methods for the calculation of excited states of large molecules. Chemical Reviews. 105: 4009-37. PMID 16277369 DOI: 10.1021/cr0505627  1
2005 Dreuw A, Fleming GR, Head-Gordon M. Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants. Biochemical Society Transactions. 33: 858-62. PMID 16042614 DOI: 10.1042/BST0330858  0.52
2004 Dreuw A, Head-Gordon M. Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes. Journal of the American Chemical Society. 126: 4007-16. PMID 15038755 DOI: 10.1021/ja039556n  1
2002 Dreuw A, Dunietz BD, Head-Gordon M. Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin. Journal of the American Chemical Society. 124: 12070-1. PMID 12371827 DOI: 10.1021/ja026916i  0.52
2002 Dreuw A, Zint N, Cederbaum LS. Dianionic tetraborates do exist as stable entities. Journal of the American Chemical Society. 124: 10903-10. PMID 12207546 DOI: 10.1021/ja020682l  0.72
2002 Zint N, Dreuw A, Cederbaum LS. Gas-phase stability of derivatives of the closo-hexaborate dianion B(6)H(6)(2-). Journal of the American Chemical Society. 124: 4910-7. PMID 11971742 DOI: 10.1021/ja012681j  0.72
2002 Feuerbacher S, Dreuw A, Cederbaum LS. Cyclic carbon cluster dianions and their aromaticity. Journal of the American Chemical Society. 124: 3163-8. PMID 11902905 DOI: 10.1021/ja0123002  0.72
2002 Dreuw A, Cederbaum LS. Multiply charged anions in the gas phase. Chemical Reviews. 102: 181-200. PMID 11782132  0.72
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