| Three-bladed rylene propellers with three-dimensional network assembly for organic electronics D Meng, H Fu, C Xiao, X Meng, T Winands, W Ma, W Wei, B Fan, L Huo, ... Journal of the American Chemical Society 138 (32), 10184-10190, 2016 | 480 | 2016 |
| New generalized gradient approximation functionals AD Boese, NL Doltsinis, NC Handy, M Sprik The Journal of Chemical Physics 112 (4), 1670-1678, 2000 | 458 | 2000 |
| Nonadiabatic car-parrinello molecular dynamics NL Doltsinis, D Marx Physical review letters 88 (16), 166402, 2002 | 295 | 2002 |
| Arylazopyrazoles as light-responsive molecular switches in cyclodextrin-based supramolecular systems L Stricker, EC Fritz, M Peterlechner, NL Doltsinis, BJ Ravoo Journal of the American Chemical Society 138 (13), 4547-4554, 2016 | 280 | 2016 |
| Ballbot-type motion of N-heterocyclic carbenes on gold surfaces G Wang, A Rühling, S Amirjalayer, M Knor, JB Ernst, C Richter, HJ Gao, ... Nature Chemistry 9 (2), 152-156, 2017 | 217 | 2017 |
| First principles molecular dynamics involving excited states and nonadiabatic transitions NL Doltsinis, D Marx Journal of Theoretical and Computational Chemistry 1 (02), 319-349, 2002 | 205 | 2002 |
| Molecular adsorbates switch on heterogeneous catalysis: induction of reactivity by N-heterocyclic carbenes JB Ernst, C Schwermann, G Yokota, M Tada, S Muratsugu, NL Doltsinis, ... Journal of the American Chemical Society 139 (27), 9144-9147, 2017 | 158 | 2017 |
| Estimating pKa Values for Pentaoxyphosphoranes JE Davies, NL Doltsinis, AJ Kirby, CD Roussev, M Sprik Journal of the American Chemical Society 124 (23), 6594-6599, 2002 | 153 | 2002 |
| Perylene diimide-embedded double [8] helicenes B Liu, M Böckmann, W Jiang, NL Doltsinis, Z Wang Journal of the American Chemical Society 142 (15), 7092-7099, 2020 | 145 | 2020 |
| Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environment M Böckmann, NL Doltsinis, D Marx The Journal of Physical Chemistry A 114 (2), 745-754, 2010 | 143 | 2010 |
| Turn‐on fluorescence in tetra‐NHC ligands by rigidification through metal complexation: an alternative to aggregation‐induced emission N Sinha, L Stegemann, TTY Tan, NL Doltsinis, CA Strassert, FE Hahn Angewandte Chemie International Edition 56 (10), 2785-2789, 2017 | 139 | 2017 |
| Arylazopyrazole photoswitches in aqueous solution: substituent effects, photophysical properties, and host-guest chemistry L Stricker, M Böckmann, TM Kirse, NL Doltsinis, BJ Ravoo Chem. Eur. J 24 (34), 8639-8647, 2018 | 123 | 2018 |
| Unraveling a chemically enhanced photoswitch: bridged azobenzene M Böckmann, NL Doltsinis, D Marx Angew Chem 122, 3454-3456, 2010 | 101 | 2010 |
| Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means R Turanský, M Konôpka, NL Doltsinis, I Štich, D Marx Physical Chemistry Chemical Physics 12 (42), 13922-13932, 2010 | 87 | 2010 |
| Azobenzene photoswitches in bulk materials M Böckmann, NL Doltsinis, D Marx Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 78 (3 …, 2008 | 86 | 2008 |
| Nanographene imides featuring dual‐core sixfold [5] helicenes G Liu, T Koch, Y Li, NL Doltsinis, Z Wang Angewandte Chemie International Edition 58 (1), 178-183, 2019 | 84 | 2019 |
| Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis M Böckmann, T Schemme, DH de Jong, C Denz, A Heuer, NL Doltsinis Physical Chemistry Chemical Physics 17 (43), 28616-28625, 2015 | 81 | 2015 |
| Ultrafast repair of irradiated DNA: Nonadiabatic ab initio simulations of the guanine-cytosine photocycle PRL Markwick, NL Doltsinis The Journal of chemical physics 126 (17), 2007 | 81 | 2007 |
| Excited‐State Dynamics and Coupled Proton–Electron Transfer of Guanine H Langer, NL Doltsinis, D Marx ChemPhysChem 6 (9), 1734-1737, 2005 | 77 | 2005 |
| Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: effects of regular and “T-Stacked” hydrogen bonds JR Asher, NL Doltsinis, M Kaupp Journal of the American Chemical Society 126 (31), 9854-9861, 2004 | 77 | 2004 |
