| Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles J Timoshenko, D Lu, Y Lin, AI Frenkel J. Phys. Chem. Lett. 8, 5091–5098, 2017 | 295 | 2017 |
| Kinetic pathways of ionic transport in fast-charging lithium titanate W Zhang, DH Seo, T Chen, L Wu, M Topsakal, Y Zhu, D Lu, G Ceder, ... Science 367 (6481), 1030-1034, 2020 | 261 | 2020 |
| Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory D Rocca, D Lu, G Galli The Journal of chemical physics 133 (16), 164109, 2010 | 182 | 2010 |
| Ab initio calculation of van der Waals bonded molecular crystals D Lu, Y Li, D Rocca, G Galli Physical review letters 102 (20), 206411, 2009 | 176 | 2009 |
| Robustness and optimality of light harvesting in cyanobacterial photosystem I MK Sener, D Lu, T Ritz, S Park, P Fromme, K Schulten The Journal of Physical Chemistry B 106 (32), 7948-7960, 2002 | 175 | 2002 |
| Kinetic Limitations in Single‐Crystal High‐Nickel Cathodes M Ge, S Wi, X Liu, J Bai, S Ehrlich, D Lu, WK Lee, Z Chen, F Wang Angewandte Chemie International Edition 60, 17350, 2020 | 126 | 2020 |
| Iterative calculations of dielectric eigenvalue spectra HF Wilson, D Lu, F Gygi, G Galli Physical Review B 79 (24), 245106, 2009 | 115 | 2009 |
| The role of molecular modeling in bionanotechnology D Lu, A Aksimentiev, AY Shih, E Cruz-Chu, PL Freddolino, A Arkhipov, ... Physical biology 3 (1), S40, 2006 | 113 | 2006 |
| Classification of local chemical environments from x-ray absorption spectra using supervised machine learning MR Carbone, S Yoo, M Topsakal, D Lu Physical Review Materials 3, 033604, 2019 | 105 | 2019 |
| Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy MR Carbone, M Topsakal, D Lu, S Yoo Phys. Rev. Lett. 124, 156401, 2020 | 103 | 2020 |
| Reaction paths based on mean first-passage times S Park, MK Sener, D Lu, K Schulten The Journal of chemical physics 119 (3), 1313-1319, 2003 | 103 | 2003 |
| Excitation migration in trimeric cyanobacterial photosystem I MK Şener, S Park, D Lu, A Damjanović, T Ritz, P Fromme, K Schulten The Journal of chemical physics 120 (23), 11183-11195, 2004 | 102 | 2004 |
| Local Structure and Electronic State of Atomically Dispersed Pt Supported on Nanosized CeO2 M Kottwitz, Y Li, RM Palomino, Z Liu, G Wang, Q Wu, J Huang, ... ACS Catalysis 9, 8738-8748, 2019 | 95 | 2019 |
| Dielectric properties of ice and liquid water from first-principles calculations D Lu, F Gygi, G Galli Physical review letters 100 (14), 147601, 2008 | 90 | 2008 |
| Finite-size effect and wall polarization in a carbon nanotube channel D Lu, Y Li, SV Rotkin, U Ravaioli, K Schulten Nano Letters 4 (12), 2383-2387, 2004 | 89 | 2004 |
| Glycerol conductance and physical asymmetry of the Escherichia coli glycerol facilitator GlpF D Lu, P Grayson, K Schulten Biophysical journal 85 (5), 2977-2987, 2003 | 84 | 2003 |
| Determination of the structure and geometry of N-heterocyclic carbenes on Au (111) using high-resolution spectroscopy G Lovat, EA Doud, D Lu, G Kladnik, MS Inkpen, ML Steigerwald, D Cvetko, ... Chemical Science 10, 930-935, 2019 | 81 | 2019 |
| Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints W Zhang, M Topsakal, C Cama, CJ Pelliccione, H Zhao, S Ehrlich, L Wu, ... J. Am. Chem. Soc 139 (46), 16591–16603, 2017 | 76 | 2017 |
| Empirical nanotube model for biological applications D Lu, Y Li, U Ravaioli, K Schulten The Journal of Physical Chemistry B 109 (23), 11461-11467, 2005 | 69 | 2005 |
| van der Waals interactions in molecular assemblies from first-principles calculations Y Li, D Lu, HV Nguyen, G Galli The Journal of Physical Chemistry A 114 (4), 1944-1952, 2010 | 68 | 2010 |
Giulia GalliLiew Family Professor of Molecular Engineering, Professor of Chemistry,University of ChicagoVerified email at uchicago.edu
