| 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 | 841 | 2021 |
| r2SCAN-3c: A “Swiss army knife” composite electronic-structure method S Grimme, A Hansen, S Ehlert, JM Mewes The Journal of Chemical Physics 154 (6), 2021 | 519 | 2021 |
| Best‐practice DFT protocols for basic molecular computational chemistry M Bursch, JM Mewes, A Hansen, S Grimme Angewandte Chemie International Edition 61 (42), e202205735, 2022 | 481 | 2022 |
| Extension and evaluation of the D4 London-dispersion model for periodic systems E Caldeweyher, JM Mewes, S Ehlert, S Grimme Physical Chemistry Chemical Physics 22 (16), 8499-8512, 2020 | 269 | 2020 |
| Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution JM Mewes, ZQ You, M Wormit, T Kriesche, JM Herbert, A Dreuw The Journal of Physical Chemistry A 119 (21), 5446-5464, 2015 | 146 | 2015 |
| On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory JM Mewes, V Jovanović, CM Marian, A Dreuw Physical Chemistry Chemical Physics 16 (24), 12393-12406, 2014 | 92 | 2014 |
| On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground-and excited states in solution JM Mewes, JM Herbert, A Dreuw Physical Chemistry Chemical Physics 19 (2), 1644-1654, 2017 | 78 | 2017 |
| Excitons in poly (para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations SA Mewes, JM Mewes, A Dreuw, F Plasser Physical Chemistry Chemical Physics 18 (4), 2548-2563, 2016 | 75 | 2016 |
| Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models ZQ You, JM Mewes, A Dreuw, JM Herbert The Journal of Chemical Physics 143 (20), 2015 | 66 | 2015 |
| BNB-doped phenalenyls: modular synthesis, optoelectronic properties, and one-electron reduction AS Scholz, JG Massoth, M Bursch, JM Mewes, T Hetzke, B Wolf, M Bolte, ... Journal of the American Chemical Society 142 (25), 11072-11083, 2020 | 62 | 2020 |
| Modeling TADF in organic emitters requires a careful consideration of the environment and going beyond the Franck–Condon approximation JM Mewes Physical Chemistry Chemical Physics 20 (18), 12454-12469, 2018 | 61 | 2018 |
| Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures A Dreuw, PHP Harbach, JM Mewes, M Wormit Theoretical Chemistry Accounts 125, 419-426, 2010 | 58 | 2010 |
| How Boron Doping Shapes the Optoelectronic Properties of Canonical and Phenylene‐Containing Oligoacenes: A Combined Experimental and Theoretical Investigation S Kirschner, JM Mewes, M Bolte, HW Lerner, A Dreuw, M Wagner Chemistry–A European Journal 23 (21), 5104-5116, 2017 | 56 | 2017 |
| PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet–Triplet Gaps with Chemical Accuracy from Open-Shell Kohn–Sham Reaction-Field Calculations L Kunze, A Hansen, S Grimme, JM Mewes The Journal of Physical Chemistry Letters 12 (35), 8470-8480, 2021 | 42 | 2021 |
| Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory L Trombach, S Ehlert, S Grimme, P Schwerdtfeger, JM Mewes Physical Chemistry Chemical Physics 21 (33), 18048-18058, 2019 | 36 | 2019 |
| Mechanism of the photoinduced uncaging reaction of puromycin protected by a 6-nitroveratryloxycarbonyl group J Kohl-Landgraf, F Buhr, D Lefrancois, JM Mewes, H Schwalbe, A Dreuw, ... Journal of the American Chemical Society 136 (9), 3430-3438, 2014 | 34 | 2014 |
| Copernicium: a relativistic noble liquid JM Mewes, OR Smits, G Kresse, P Schwerdtfeger Angewandte Chemie International Edition 58 (50), 17964-17968, 2019 | 30 | 2019 |
| Excitation energy transfer and carotenoid radical cation formation in light harvesting complexes—A theoretical perspective M Wormit, PHP Harbach, JM Mewes, S Amarie, J Wachtveitl, A Dreuw Biochimica et Biophysica Acta (BBA)-Bioenergetics 1787 (6), 738-746, 2009 | 30 | 2009 |
| Exploring Structure–Property Relations of B, S-Doped Polycyclic Aromatic Hydrocarbons through the Trinity of Synthesis, Spectroscopy, and Theory T Jin, L Kunze, S Breimaier, M Bolte, HW Lerner, F Jäkle, RF Winter, ... Journal of the American Chemical Society 144 (30), 13704-13716, 2022 | 28 | 2022 |
| Solid oganesson via a many-body interaction expansion based on relativistic coupled-cluster theory and from plane-wave relativistic density functional theory P Jerabek, OR Smits, JM Mewes, KA Peterson, P Schwerdtfeger The Journal of Physical Chemistry A 123 (19), 4201-4211, 2019 | 27 | 2019 |
Stefan GrimmeProfessor Universität Bonnایمیل تأیید شده در thch.uni-bonn.de
