| QM/MM Nonadiabatic Decay Dynamics of 9H‐Adenine in Aqueous Solution Z Lan, Y Lu, E Fabiano, W Thiel ChemPhysChem 12 (10), 1989-1998, 2011 | 110 | 2011 |
| Hydrogen bonding regulates the monomeric nonradiative decay of adenine in DNA strands Y Lu, Z Lan, W Thiel Angewandte Chemie International Edition 50 (30), 6864-6867, 2011 | 106 | 2011 |
| Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment Y Lu, MR Farrow, P Fayon, AJ Logsdail, AA Sokol, CRA Catlow, ... Journal of chemical theory and computation 15 (2), 1317-1328, 2018 | 94 | 2018 |
| Semiempirical quantum-chemical orthogonalization-corrected methods: benchmarks of electronically excited states D Tuna, Y Lu, A Koslowski, W Thiel Journal of Chemical Theory and Computation 12 (9), 4400-4422, 2016 | 67 | 2016 |
| Monomeric adenine decay dynamics influenced by the DNA environment Y Lu, Z Lan, W Thiel Journal of computational chemistry 33 (13), 1225-1235, 2012 | 60 | 2012 |
| Efficient calculation of electronic absorption spectra by means of intensity-selected time-dependent density functional tight binding R Ruger, E Van Lenthe, Y Lu, J Frenzel, T Heine, L Visscher Journal of chemical theory and computation 11 (1), 157-167, 2015 | 58 | 2015 |
| Nonadiabatic decay dynamics of a benzylidene malononitrile Z Lan, Y Lu, O Weingart, W Thiel The Journal of Physical Chemistry A 116 (6), 1510-1518, 2012 | 45 | 2012 |
| Electronic excitation energies, three-state intersections, and photodissociation mechanisms of benzaldehyde and acetophenone G Cui, Y Lu, W Thiel Chemical Physics Letters 537, 21-26, 2012 | 40 | 2012 |
| Multiscale QM/MM modelling of catalytic systems with ChemShell Y Lu, K Sen, C Yong, DSD Gunn, JA Purton, J Guan, A Desmoutier, ... Physical Chemistry Chemical Physics 25 (33), 21816-21835, 2023 | 30 | 2023 |
| Influence of solvent on selective catalytic reduction of nitrogen oxides with ammonia over Cu-CHA zeolite J Abdul Nasir, J Guan, TW Keal, AW Desmoutier, Y Lu, AM Beale, ... Journal of the American Chemical Society 145 (1), 247-259, 2022 | 30 | 2022 |
| Toward a Consistent Prediction of Defect Chemistry in CeO2 X Zhang, L Zhu, Q Hou, J Guan, Y Lu, TW Keal, J Buckeridge, ... Chemistry of Materials 35 (1), 207-227, 2022 | 28 | 2022 |
| Fluorophores as optical sensors for local forces S Marawske, D Dörr, D Schmitz, A Koslowski, Y Lu, H Ritter, W Thiel, ... ChemPhysChem 10 (12), 2041-2048, 2009 | 18 | 2009 |
| Computational modeling of photoexcitation in DNA single and double strands Y Lu, Z Lan, W Thiel Photoinduced Phenomena in Nucleic Acids II: DNA Fragments and …, 2014 | 16 | 2014 |
| The interplay of interstitial and substitutional copper in zinc oxide Q Hou, J Buckeridge, A Walsh, Z Xie, Y Lu, TW Keal, J Guan, SM Woodley, ... Frontiers in Chemistry 9, 780935, 2021 | 8 | 2021 |
| Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems J Guan, Y Lu, K Sen, J Abdul Nasir, AW Desmoutier, Q Hou, X Zhang, ... Philosophical Transactions of the Royal Society A 381 (2250), 20220234, 2023 | 7 | 2023 |
| Revealing the Mechanism of Isethionate Sulfite-Lyase by QM/MM Calculations WH Deng, Y Lu, RZ Liao Journal of Chemical Information and Modeling 61 (12), 5871-5882, 2021 | 7 | 2021 |
| Bulk and surface contributions to ionisation potentials of metal oxides X Zhang, T Liu, L Zhu, J Guan, Y Lu, TW Keal, J Buckeridge, CRA Catlow, ... Angewandte Chemie 135 (40), e202308411, 2023 | 6 | 2023 |
| The rôle of iron in zeolite beta for deNOx catalysis JA Nasir, J Guan, TW Keal, Y Lu, AA Sokol, CRA Catlow Journal of Catalysis 438, 115696, 2024 | 5 | 2024 |
| W. Thiel in Conical Intersections: Theory, Computation and Experiment (Adv. Ser. Phys. Chem. Vol. 17) E Fabiano, Z Lan, Y Lu World Scientific, Singapore, 2011 | 5 | 2011 |
| Correction to Efficient calculation of electronic absorption spectra by means of intensity-selected time-dependent density functional tight binding R Ruger, E van Lenthe, Y Lu, J Frenzel, T Heine, L Visscher Journal of Chemical Theory and Computation 13 (7), 3424-3425, 2017 | 3 | 2017 |
Alexey A. SokolUniversity College LondonEmail yang diverifikasi di ucl.ac.uk