Artikel dengan mandat akses publik - You LuPelajari lebih lanjut
Tidak tersedia di mana pun: 2
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
Mandat: German Research Foundation
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
Mandat: National Natural Science Foundation of China, UK Engineering and Physical …
Tersedia di suatu tempat: 14
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
Mandat: UK Engineering and Physical Sciences Research Council
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
Mandat: European Commission
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
Mandat: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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
Mandat: UK Engineering and Physical Sciences Research Council
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
Mandat: UK Engineering and Physical Sciences Research Council
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
Mandat: German Research Foundation
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
Mandat: UK Engineering and Physical Sciences Research Council
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
Mandat: UK Engineering and Physical Sciences Research Council, UK Medical Research …
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
Mandat: UK Engineering and Physical Sciences Research Council
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
Mandat: UK Engineering and Physical Sciences Research Council
Overcoming the compensation of acceptors in GaN: Mg by defect complex formation
Z Xie, J Buckeridge, CRA Catlow, A Zhang, TW Keal, P Sherwood, Y Lu, ...
APL Materials 11 (8), 2023
Mandat: UK Engineering and Physical Sciences Research Council
Origins of intrinsic p-type conductivity, p–n transition and substoichiometry in SrO
T Liu, X Zhang, J Guan, X Chen, Y Lu, TW Keal, J Buckeridge, ...
Journal of Materials Chemistry A 13 (10), 7176-7186, 2025
Mandat: UK Engineering and Physical Sciences Research Council
Environment-driven variability in absolute band edge positions and work functions of reduced ceria
X Zhang, C Blackman, RG Palgrave, S Ashraf, A Dey, MO Blunt, X Zhang, ...
Journal of the American Chemical Society 146 (24), 16814-16829, 2024
Mandat: UK Engineering and Physical Sciences Research Council
Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques
L Zhu, X Zhang, Q Hou, Y Lu, TW Keal, J Buckeridge, CRA Catlow, ...
Journal of Materials Chemistry A 12 (37), 25449-25464, 2024
Mandat: UK Engineering and Physical Sciences Research Council
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