| ADF2017, SCM, Theoretical Chemistry EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... Vrije Universiteit, 2017 | 276 | 2017 |
| ADF2017 EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... SCM, Theoretical Chemistry, 2017 | 180 | 2017 |
| Selective catalytic reduction of NO over Fe-ZSM-5: mechanistic insights by operando HERFD-XANES and valence-to-core X-ray emission spectroscopy A Boubnov, HWP Carvalho, DE Doronkin, T Günter, E Gallo, AJ Atkins, ... Journal of the American Chemical Society 136 (37), 13006-13015, 2014 | 150 | 2014 |
| Structural snapshots of the SCR reaction mechanism on Cu-SSZ-13 T Günter, HWP Carvalho, DE Doronkin, T Sheppard, P Glatzel, AJ Atkins, ... Chemical Communications 51 (44), 9227-9230, 2015 | 121 | 2015 |
| Origin-independent calculation of quadrupole intensities in X-ray spectroscopy S Bernadotte, AJ Atkins, CR Jacob Journal of Chemical Physics 137 (20), 204106, 2012 | 108 | 2012 |
| Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+ AJ Atkins, L González The Journal of Physical Chemistry Letters 8 (16), 3840-3845, 2017 | 94 | 2017 |
| Theoretical Chemistry EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ... Vrije Universiteit, Amsterdam, The Netherlands https://www. scm. com, 2014 | 89 | 2014 |
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| SHARC2. 1: Surface hopping including arbitrary couplings–program package for non-adiabatic dynamics S Mai, M Richter, M Heindl, M Menger, A Atkins, M Ruckenbauer, ... sharc-md. org, 2019 | 66 | 2019 |
| The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes AJ Atkins, M Bauer, CR Jacob Physical Chemistry Chemical Physics 15 (21), 8095-8105, 2013 | 58 | 2013 |
| Probing the Electronic Structure of Substituted Ferrocenes with High‐Resolution XANES Spectroscopy AJ Atkins, CR Jacob, M Bauer Chemistry-A European Journal 18 (23), 7021-7025, 2012 | 44 | 2012 |
| Assessing excited state energy gaps with time-dependent density functional theory on Ru (II) complexes AJ Atkins, F Talotta, L Freitag, M Boggio-Pasqua, L Gonzalez Journal of Chemical Theory and Computation 13 (9), 4123-4145, 2017 | 40 | 2017 |
| High-resolution X-ray absorption spectroscopy of iron carbonyl complexes AJ Atkins, M Bauer, CR Jacob Physical Chemistry Chemical Physics 17 (21), 13937-13948, 2015 | 34 | 2015 |
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| ADF2017, SCM EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, O Baseggio, D Bashford, ... Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands …, 2017 | 27 | 2017 |
| The influence of the electronic structure method on intersystem crossing dynamics. The case of thioformaldehyde S Mai, AJ Atkins, F Plasser, L González Journal of Chemical Theory and Computation 15 (6), 3470-3480, 2019 | 23 | 2019 |
| Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... | 19 | 2019 |
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