| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3249 | 2015 |
| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 3082 | 2006 |
| Single-reference ab initio methods for the calculation of excited states of large molecules A Dreuw, M Head-Gordon Chemical reviews 105 (11), 4009-4037, 2005 | 3046 | 2005 |
| Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin− bacteriochlorin and bacteriochlorophyll− spheroidene … A Dreuw, M Head-Gordon Journal of the American Chemical Society 126 (12), 4007-4016, 2004 | 1944 | 2004 |
| Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange A Dreuw, JL Weisman, M Head-Gordon The Journal of chemical physics 119 (6), 2943-2946, 2003 | 1816 | 2003 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 927 | 2021 |
| Openmolcas: From source code to insight IF Galván, M Vacher, A Alavi, C Angeli, J Autschbach, JJ Bao, SI Bokarev, ... Journal of Chemical Theory and Computation, 2019 | 881 | 2019 |
| The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states A Dreuw, M Wormit Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (1), 82-95, 2015 | 630 | 2015 |
| New tools for the systematic analysis and visualization of electronic excitations. I. Formalism F Plasser, M Wormit, A Dreuw The Journal of chemical physics 141 (2), 2014 | 528 | 2014 |
| Simulating X-ray spectroscopies and calculating core-excited states of molecules P Norman, A Dreuw Chemical reviews 118 (15), 7208-7248, 2018 | 291 | 2018 |
| Multiply charged anions in the gas phase A Dreuw, LS Cederbaum Chemical reviews 102 (1), 181-200, 2002 | 283 | 2002 |
| New tools for the systematic analysis and visualization of electronic excitations. II. Applications F Plasser, SA Bäppler, M Wormit, A Dreuw The Journal of chemical physics 141 (2), 2014 | 267 | 2014 |
| How much double excitation character do the lowest excited states of linear polyenes have? JH Starcke, M Wormit, J Schirmer, A Dreuw Chemical physics 329 (1-3), 39-49, 2006 | 244 | 2006 |
| The third-order algebraic diagrammatic construction method (ADC (3)) for the polarization propagator for closed-shell molecules: Efficient implementation and benchmarking PHP Harbach, M Wormit, A Dreuw The Journal of Chemical Physics 141 (6), 2014 | 225 | 2014 |
| Investigating Excited Electronic States using the Algebraic Diagrammatic Construction (ADC) Approach of the Polarisation Propagator M Wormit, DR Rehn, PHP Harbach, J Wenzel, CM Krauter, E Epifanovsky, ... Molecular Physics, 1-21, 2014 | 201 | 2014 |
| Advances in quantum mechanochemistry: electronic structure methods and force analysis T Stauch, A Dreuw Chemical Reviews 116 (22), 14137-14180, 2016 | 191 | 2016 |
| Calculating core‐level excitations and X‐ray absorption spectra of medium‐sized closed‐shell molecules with the algebraic‐diagrammatic construction scheme for the polarization … J Wenzel, M Wormit, A Dreuw Journal of computational chemistry 35 (26), 1900-1915, 2014 | 190 | 2014 |
| Interatomic and intermolecular Coulombic decay T Jahnke, U Hergenhahn, B Winter, R Dörner, U Frühling, ... Chemical reviews 120 (20), 11295-11369, 2020 | 181 | 2020 |
| Charge-transfer state as a possible signature of a zeaxanthin− chlorophyll dimer in the non-photochemical quenching process in green plants A Dreuw, GR Fleming, M Head-Gordon The Journal of Physical Chemistry B 107 (27), 6500-6503, 2003 | 173 | 2003 |
| Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures SA Bäppler, F Plasser, M Wormit, A Dreuw Physical Review A 90 (5), 052521, 2014 | 172 | 2014 |
Uwe BunzChair of Organic Chemistry, Ruprecht-Karls-Universität HeidelbergVerified email at oci.uni-heidelberg.de
