| ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ... ADF. Available online: http://www. scm. com (accessed on 20 April 2020), 2014 | 480 | 2014 |
| ADF2017, SCM, theoretical chemistry EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... Vrije Universiteit, 2017 | 388 | 2017 |
| ADF2017 EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... SCM, Theoretical Chemistry, 2017 | 196 | 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 | 167 | 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 | 134 | 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 | 123 | 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 | 120 | 2017 |
| Theoretical Chemistry EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ... Vrije Universiteit, Amsterdam, The Netherlands https://www. scm. com, 2014 | 100 | 2014 |
| 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 30, 2019 | 83 | 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 | 66 | 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 | 48 | 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 González Journal of Chemical Theory and Computation 13 (9), 4123-4145, 2017 | 46 | 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 | 43 | 2015 |
| Polynuclear nickel (II) complexes of N 4 O 2-and N 4 S 2-compartmental macrocycles: the structures of a Ni 4 O 4 cubane cluster and the binuclear nickel (II) complex of a … AJ Atkins, AJ Blake, M Schröder Journal of the Chemical Society, Chemical Communications, 1662-1665, 1993 | 43 | 1993 |
| ADF2014. SCM. Theoretical Chemistry. Vrije Universiteit. Amsterdam EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, O Baseggio, D Bashford, ... The Netherlands, 2014 | 41 | 2014 |
| SHARC2. 1: Surface Hopping Including Arbitrary Couplings—Program Package for Non-Adiabatic Dynamics, 2019 S Mai, M Richter, M Heindl, M Menger, A Atkins, M Ruckenbauer, ... Google Scholar There is no corresponding record for this reference, 0 | 38 | |
| 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 | 36 | 2019 |
| L. kuiz-Ramirezc, M. Schröder AJ Atkins, D Black, AJ Blake, A Marin-Becerra, S Parsons J. Chem. Soc., Chem. Commun 457, 1996 | 34 | 1996 |
| ADF2016, SCM EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands, 2016 | 31 | 2016 |
| SM, M EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... Swart, D. Swerhone, G. te Velde, V. Tognetti, P. Vernooijs, L. Versluis, L …, 2017 | 27 | 2017 |
