Deyu Lu
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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
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
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
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
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
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
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
Iterative calculations of dielectric eigenvalue spectra
HF Wilson, D Lu, F Gygi, G Galli
Physical Review B 79 (24), 245106, 2009
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
Excitation migration in trimeric cyanobacterial photosystem I
MK ¬ener, S Park, D Lu, A DamjanoviŠ, T Ritz, P Fromme, K Schulten
The Journal of chemical physics 120 (23), 11183-11195, 2004
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
Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy
MR Carbone, M Topsakal, D Lu, S Yoo
Phys. Rev. Lett. 124, 156401, 2020
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
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
Dielectric properties of ice and liquid water from first-principles calculations
D Lu, F Gygi, G Galli
Physical review letters 100 (14), 147601, 2008
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
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
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
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
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
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