Andreas Dreuw - Publications

Affiliations: 
2001 Ruprecht-Karls-Universität Heidelberg, Heidelberg, Baden-Württemberg, Germany 
Website:
https://wwwagdreuw.iwr.uni-heidelberg.de/andreas_dreuw.php

113 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
2021 Scott M, Rehn DR, Coriani S, Norman P, Dreuw A. Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order. The Journal of Chemical Physics. 154: 064107. PMID 33588544 DOI: 10.1063/5.0038315  0.32
2020 Hodecker M, Rehn DR, Dreuw A. Hermitian second-order methods for excited electronic states: Unitary coupled cluster in comparison with algebraic-diagrammatic construction schemes. The Journal of Chemical Physics. 152: 094106. PMID 33480727 DOI: 10.1063/1.5142354  0.32
2020 Scheurer M, Dreuw A, Epifanovsky E, Head-Gordon M, Stauch T. Modeling Molecules under Pressure with Gaussian Potentials. Journal of Chemical Theory and Computation. PMID 33350311 DOI: 10.1021/acs.jctc.0c01212  1
2020 Jahnke T, Hergenhahn U, Winter B, Dörner R, Frühling U, Demekhin PV, Gokhberg K, Cederbaum LS, Ehresmann A, Knie A, Dreuw A. Interatomic and Intermolecular Coulombic Decay. Chemical Reviews. PMID 33035051 DOI: 10.1021/acs.chemrev.0c00106  0.72
2020 Becker Y, Roth S, Scheurer M, Jakob A, Gacek D, Dreuw A, Wachtveitl J, Heckel A. Selective Modification for Red-Shifted Excitability - a Small Change in Structure, a Huge Change in the Photochemistry. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32955154 DOI: 10.1002/chem.202003672  0.56
2020 Han J, Rehn DR, Buckup T, Dreuw A. Evaluation of Single-reference DFT-based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission. The Journal of Physical Chemistry. A. PMID 32954733 DOI: 10.1021/acs.jpca.0c07236  0.32
2020 Scheurer M, Fransson T, Norman P, Dreuw A, Rehn DR. Complex excited state polarizabilities in the ADC/ISR framework. The Journal of Chemical Physics. 153: 074112. PMID 32828100 DOI: 10.1063/5.0012120  0.56
2020 Hodecker M, Thielen SM, Liu J, Rehn DR, Dreuw A. Third-Order Unitary Coupled Cluster (UCC3) for Excited Electronic States: Efficient Implementation and Benchmarking. Journal of Chemical Theory and Computation. PMID 32396348 DOI: 10.1021/acs.jctc.0c00335  0.32
2019 Scheurer M, Reinholdt P, Kjellgren ER, Olsen JMH, Dreuw A, Kongsted J. CPPE: An Open-Source C++ and Python Library for Polarizable Embedding. Journal of Chemical Theory and Computation. PMID 31580670 DOI: 10.1021/acs.jctc.9b00758  0.56
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 Hodecker M, Rehn DR, Norman P, Dreuw A. Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities. The Journal of Chemical Physics. 150: 174105. PMID 31067909 DOI: 10.1063/1.5081665  0.32
2019 Hodecker M, Dempwolff AL, Rehn DR, Dreuw A. Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies. The Journal of Chemical Physics. 150: 174104. PMID 31067906 DOI: 10.1063/1.5081663  0.32
2019 Rehn DR, Dreuw A. Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory. The Journal of Chemical Physics. 150: 174110. PMID 31067896 DOI: 10.1063/1.5085117  0.32
2019 Hodecker M, Rehn DR, Dreuw A, Höfener S. Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties. The Journal of Chemical Physics. 150: 164125. PMID 31042876 DOI: 10.1063/1.5093606  0.32
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 Scheurer M, Herbst MF, Reinholdt P, Olsen JMH, Dreuw A, Kongsted J. Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. Journal of Chemical Theory and Computation. PMID 30086234 DOI: 10.1021/acs.jctc.8b00576  0.56
2018 Slavov C, Yang C, Heindl AH, Stauch T, Wegner HA, Dreuw A, Wachtveitl J. Twist and Return - Induced Ring Strain Triggers Quick Relaxation of a (Z)-Stabilized Cyclobisazobenzene. The Journal of Physical Chemistry Letters. PMID 30063355 DOI: 10.1021/acs.jpclett.8b02159  0.56
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 Stauch T, Dreuw A. Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture. Chemical Science. 8: 5567-5575. PMID 30155228 DOI: 10.1039/c7sc01562c  0.56
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 Scheurer M, Brisker-Klaiman D, Dreuw A. Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg-Promoted Proton Transfer. The Journal of Physical Chemistry. B. 121: 10457-10466. PMID 29069901 DOI: 10.1021/acs.jpcb.7b08597  0.56
2017 Rehn DR, Dreuw A, Norman P. Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach. Journal of Chemical Theory and Computation. 13: 5552-5559. PMID 28937757 DOI: 10.1021/acs.jctc.7b00636  0.32
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 Stauch T, Dreuw A. Quantum Chemical Strain Analysis For Mechanochemical Processes. Accounts of Chemical Research. 50: 1041-1048. PMID 28339186 DOI: 10.1021/acs.accounts.7b00038  0.56
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 Schmidt N, Wenzel J, Dreuw A, Fink RH, Hieringer W. Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene. The Journal of Chemical Physics. 145: 234307. PMID 28010107 DOI: 10.1063/1.4972013  0.32
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 Stauch T, Dreuw A. Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis. Chemical Reviews. 116: 14137-14180. PMID 27767298 DOI: 10.1021/acs.chemrev.6b00458  0.56
2016 Knippenberg S, Gieseking RL, Rehn DR, Mukhopadhyay S, Dreuw A, Bredas JL. Benchmarking Post-Hartree Fock Methods to Describe the Nonlinear Optical Properties of Polymethines: An investigation of the accuracy of Algebraic Diagrammatic Construction (ADC) approaches. Journal of Chemical Theory and Computation. PMID 27715035 DOI: 10.1021/acs.jctc.6b00615  0.32
2016 Stauch T, Dreuw A. 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. Physical Chemistry Chemical Physics : Pccp. 18: 26994-26997. PMID 27711656 DOI: 10.1039/c6cp05876k  0.56
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 Stauch T, Günther B, Dreuw A. Can Strained Hydrocarbons Be "Forced" To Be Stable? The Journal of Physical Chemistry. A. 120: 7198-204. PMID 27580048 DOI: 10.1021/acs.jpca.6b05461  0.56
2016 Stauch T, Dreuw A. Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating. Physical Chemistry Chemical Physics : Pccp. PMID 27228965 DOI: 10.1039/c6cp02395a  0.56
2016 Stauch T, Dreuw A. Predicting the Efficiency of Photoswitches Using Force Analysis. The Journal of Physical Chemistry Letters. 7: 1298-302. PMID 27003338 DOI: 10.1021/acs.jpclett.6b00455  0.56
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 Stauch T, Hoffmann MT, Dreuw A. Spectroscopic Monitoring of Mechanical Forces during Protein Folding by using Molecular Force Probes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26928925 DOI: 10.1002/cphc.201600016  0.56
2016 Wenzel J, Dreuw A. Physical Properties, Exciton Analysis, and Visualization of Core-Excited States: An Intermediate State Representation Approach. Journal of Chemical Theory and Computation. 12: 1314-30. PMID 26845396 DOI: 10.1021/acs.jctc.5b01161  0.32
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
2016 Stauch T, Dreuw A. Knots "Choke Off" Polymers upon Stretching. Angewandte Chemie (International Ed. in English). 55: 811-4. PMID 26629964 DOI: 10.1002/anie.201508706  0.56
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 Journal of Chemical Physics. 145. DOI: 10.1063/1.4961298  0.92
2016 Wenzel J, Dreuw A. Physical Properties, Exciton Analysis, and Visualization of Core-Excited States: An Intermediate State Representation Approach Journal of Chemical Theory and Computation. 12: 1314-1330. DOI: 10.1021/acs.jctc.5b01161  0.92
2016 Kohl B, Bohnwagner MV, Rominger F, Wadepohl H, Dreuw A, Mastalerz M. Attractive Dispersion Interactions Versus Steric Repulsion of tert-Butyl groups in the Crystal Packing of a D3h-Symmetric Tris(quinoxalinophenanthrophenazine) Chemistry - a European Journal. 22: 646-655. DOI: 10.1002/chem.201503863  0.48
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  0.92
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 Powis I, Holland DM, Antonsson E, Patanen M, Nicolas C, Miron C, Schneider M, Soshnikov DY, Dreuw A, Trofimov AB. The influence of the bromine atom Cooper minimum on the photoelectron angular distributions and branching ratios of the four outermost bands of bromobenzene. The Journal of Chemical Physics. 143: 144304. PMID 26472376 DOI: 10.1063/1.4931642  0.48
2015 Schneider M, Soshnikov DY, Holland DM, Powis I, Antonsson E, Patanen M, Nicolas C, Miron C, Wormit M, Dreuw A, Trofimov AB. A fresh look at the photoelectron spectrum of bromobenzene: A third-order non-Dyson electron propagator study. The Journal of Chemical Physics. 143: 144103. PMID 26472359 DOI: 10.1063/1.4931643  0.48
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 Stauch T, Dreuw A. On the use of different coordinate systems in mechanochemical force analyses. The Journal of Chemical Physics. 143: 074118. PMID 26298126 DOI: 10.1063/1.4928973  0.56
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  0.92
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  0.92
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
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 Journal of Chemical Physics. 142. DOI: 10.1063/1.4921841  0.92
2015 Krauter CM, Bernadotte S, Jacob CR, Pernpointner M, Dreuw A. Identification of Plasmons in Molecules with Scaled Ab Initio Approaches Journal of Physical Chemistry C. 119: 24564-24573. DOI: 10.1021/acs.jpcc.5b07659  0.48
2015 Holland DMP, Seddon EA, Trofimov AB, Gromov EV, Wormit M, Dreuw A, Korona T, De Oliveira N, Archer LE, Joyeux D. A study of the excited electronic states of normal and fully deuterated furan by photoabsorption spectroscopy and high-level ab initio calculations Journal of Molecular Spectroscopy. 315: 184-195. DOI: 10.1016/j.jms.2015.03.002  0.92
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: 1609-1620. DOI: 10.1002/jcc.23975  0.92
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  0.92
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  0.92
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 Stauch T, Dreuw A. A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules. The Journal of Chemical Physics. 140: 134107. PMID 24712780 DOI: 10.1063/1.4870334  0.56
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 Stauch T, Dreuw A. Force-spectrum relations for molecular optical force probes. Angewandte Chemie (International Ed. in English). 53: 2759-61. PMID 24482267 DOI: 10.1002/anie.201309794  0.56
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  0.92
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  0.92
2014 Wormit M, Rehn DR, Harbach PHP, Wenzel J, Krauter CM, Epifanovsky E, Dreuw A. Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator Molecular Physics. 112: 774-784. DOI: 10.1080/00268976.2013.859313  0.92
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: 4583-4598. DOI: 10.1021/ct5006888  0.92
2014 Fletcher K, Dreuw A, Faraji S. Potential energy surfaces and approximate kinetic model for the excited state dynamics of Pigment Yellow 101 Computational and Theoretical Chemistry. 1040: 177-185. DOI: 10.1016/j.comptc.2014.04.003  0.92
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: 1900-1915. DOI: 10.1002/jcc.23703  0.92
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  0.92
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  0.92
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  0.92
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  0.92
2013 Staudt H, Hoesl MG, Dreuw A, Serdjukow S, Oesterhelt D, Budisa N, Wachtveitl J, Grininger M. Directed manipulation of a flavoprotein photocycle. Angewandte Chemie (International Ed. in English). 52: 8463-6. PMID 23818044 DOI: 10.1002/anie.201302334  0.92
2013 Cauteruccio S, Loos A, Bossi A, Blanco Jaimes MC, Dova D, Rominger F, Prager S, Dreuw A, Licandro E, Hashmi AS. Gold(I) complexes of tetrathiaheterohelicene phosphanes. Inorganic Chemistry. 52: 7995-8004. PMID 23815095 DOI: 10.1021/ic4005533  0.92
2013 Krauter CM, Pernpointner M, Dreuw A. Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order. The Journal of Chemical Physics. 138: 044107. PMID 23387568 DOI: 10.1063/1.4776675  0.32
2013 Menning S, Krämer M, Coombs BA, Rominger F, Beeby A, Dreuw A, Bunz UH. Twisted tethered tolanes: unanticipated long-lived phosphorescence at 77 K. Journal of the American Chemical Society. 135: 2160-3. PMID 23346929 DOI: 10.1021/ja400416r  0.92
2013 Wenzel J, Dreuw A, Burghardt I. Charge and energy transfer in a bithiophene perylenediimide based donor-acceptor-donor system for use in organic photovoltaics Physical Chemistry Chemical Physics. 15: 11704-11716. DOI: 10.1039/c3cp51402a  0.92
2013 Harbach PHP, Schneider M, Faraji S, Dreuw A. Intermolecular coulombic decay in biology: The initial electron detachment from FADH- in DNA photolyases Journal of Physical Chemistry Letters. 4: 943-949. DOI: 10.1021/jz400104h  0.92
2012 Knippenberg S, Rehn DR, Wormit M, Starcke JH, Rusakova IL, Trofimov AB, Dreuw A. Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: two-photon absorption spectra. The Journal of Chemical Physics. 136: 064107. PMID 22360169 DOI: 10.1063/1.3682324  0.92
2012 Gard MN, Zucchero AJ, Kuzmanich G, Oelsner C, Guldi D, Dreuw A, Bunz UH, Garcia-Garibay MA. Cruciforms' polarized emission confirms disjoint molecular orbitals and excited states. Organic Letters. 14: 1000-3. PMID 22304697 DOI: 10.1021/ol203321m  0.92
2012 Faraji S, Dreuw A. Proton-transfer-steered mechanism of photolesion repair by (6-4)-photolyases Journal of Physical Chemistry Letters. 3: 227-230. DOI: 10.1021/jz201587v  0.92
2011 Liu W, Settels V, Harbach PH, Dreuw A, Fink RF, Engels B. Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates. Journal of Computational Chemistry. 32: 1971-81. PMID 21484836 DOI: 10.1002/jcc.21781  0.92
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  0.92
2010 Dreuw A, Plötner J, Wormit M, Head-Gordon M, Dean Dutoi A. An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory Zeitschrift Fur Physikalische Chemie. 224: 311-324. DOI: 10.1524/zpch.2010.6107  0.92
2010 Liu F, Gan Z, Shao Y, Hsu CP, Dreuw A, Head-Gordon M, Miller BT, Brooks BR, Yu JG, Furlani TR, Kong J. A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation Molecular Physics. 108: 2791-2800. DOI: 10.1080/00268976.2010.526642  0.92
2010 Plötner J, Tozer DJ, Dreuw A. Dependence of excited state potential energy surfaces on the spatial overlap of the kohn-sham orbitals and the amount of nonlocal hartree-fock exchange in time-dependent density functional theory Journal of Chemical Theory and Computation. 6: 2315-2324. DOI: 10.1021/ct1001973  0.92
2009 Zakharov M, Masunov AE, Dreuw A. Water deficient environment accelerates proton exchange: Acetone-water reaction catalyzed by calix[4]hydroquinone nanotubes Journal of Physical Chemistry C. 113: 10395-10401. DOI: 10.1021/jp900223n  0.92
2008 Zakharov M, Masunov AE, Dreuw A. Catalytic role of calix[4]hydroquinone in acetone-water proton exchange: A quantum chemical study of proton transfer via keto-enol tautomerism Journal of Physical Chemistry A. 112: 10405-10412. PMID 18800781 DOI: 10.1021/jp8049813  0.92
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  0.92
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  0.92
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
2004 Ugalde JM, Dunietz B, Dreuw A, Head-Gordon M, Boyd RJ. The spin dependence of the spatial size of Fe(II) and of the structure of Fe(II)-porphyrins Journal of Physical Chemistry A. 108: 4653-4657. DOI: 10.1021/jp0489119  0.92
2003 Dreuw A, Weisman JL, Head-Gordon M. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange Journal of Chemical Physics. 119: 2943-2946. DOI: 10.1063/1.1590951  0.92
2003 Dreuw A, Fleming GR, Head-Gordon M. Chlorophyll fluorescence quenching by xanthophylls Physical Chemistry Chemical Physics. 5: 3247-3256. DOI: 10.1039/b304944b  0.92
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  0.92
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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