D. Lu

发表

Glycerol conductance and physical asymmetry of the Escherichia coli glycerol facilitator GlpF.

K. Schulten, D. Lu, Paul Grayson, 2003, Biophysical journal.

Ab initio calculations of optical absorption spectra: solution of the Bethe-Salpeter equation within density matrix perturbation theory.

D. Lu, D. Rocca, G. Galli, 2010, The Journal of chemical physics.

Ab initio calculations of absorption spectra of semiconducting nanowires within many-body perturbation theory

Y. Ping, D. Lu, D. Rocca, 2012 .

Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles.

D. Lu, A. Frenkel, J. Timoshenko, 2017, The journal of physical chemistry letters.

The role of molecular modeling in bionanotechnology

Peter L. Freddolino, K. Schulten, D. Lu, 2006 .

Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure.

Janis Timoshenko, Deyu Lu, D. Lu, 2016, Physical chemistry chemical physics : PCCP.

Like-charge attraction

D. Lu, 2004 .

Valence-to-core X-ray emission spectroscopy of titanium compounds using energy dispersive detectors

D. Lu, B. Ravel, W. Doriese, 2020, X-ray spectrometry : XRS.

Uncertainty-aware predictions of molecular X-ray absorption spectra using neural network ensembles

D. Lu, M. Hybertsen, Fanchen Meng, 2022, 2210.00336.

Nonresonant valence-to-core x-ray emission spectroscopy of niobium.

D. Lu, B. Ravel, N. Hyatt, 2018, Physical review. B.

Quantum confinement of phonon modes in GaAs quantum dots

D. Lu, S. Ren, Z. Gu, 1999 .

Uncertainty-aware predictions of molecular X-ray absorption spectra using neural network ensembles

D. Lu, M. Hybertsen, Fanchen Meng, 2022, 2210.00336.

Monoethanolamine Adsorption on TiO2(110): Bonding, Structure and Implications for Use as a Model Solid Supported CO2 Capture Material

D. Lu, S. Senanayake, K. Müller, 2014 .

Probing ferroelectricity by x-ray absorption spectroscopy in molecular crystals

D. Lu, P. Dowben, Xifan Wu, 2019, Physical Review Materials.

Local Structure and Electronic State of Atomically Dispersed Pt Supported on Nanosized CeO2

D. Lu, R. Nuzzo, M. Balasubramanian, 2019, ACS Catalysis.

Kinetic Limitations in Single-Crystal High-Nickel Cathodes.

Zonghai Chen, M. Ge, D. Lu, 2020, Angewandte Chemie.

Deciphering phase evolution in complex metal oxide thin films via high-throughput materials synthesis and characterization

D. Lu, M. Hybertsen, D. Nykypanchuk, 2022, Nanotechnology.

Room-Temperature in Vacuo Chemisorption of Xenon Atoms on Ru(0001) under Interface Confinement

D. Lu, D. Stacchiola, J. Boscoboinik, 2019, The Journal of Physical Chemistry C.

Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions.

Giulia Galli, Deyu Lu, D. Lu, 2010, The Journal of chemical physics.

Oxygen Reduction on Gold Nanocrystal Surfaces in Alkaline Electrolyte: Evidence for Surface Proton Transfer Effects

D. Lu, Jia X Wang, Yu Zhang, 2018 .

Surface Proton Transfer Promotes Four-Electron Oxygen Reduction on Gold Nanocrystal Surfaces in Alkaline Solution.

D. Lu, Jia X Wang, Yu Zhang, 2017, Journal of the American Chemical Society.

Resolving the Evolution of Atomic Layer-Deposited Thin-Film Growth by Continuous In Situ X-Ray Absorption Spectroscopy

D. Lu, M. Hybertsen, J. Cen, 2021 .

Probing the pathway of an ultrafast structural phase transition to illuminate the transition mechanism in Cu2S

D. Lu, R. Cava, C. Swinson, 2018, Applied Physics Letters.

Rationalization of the Hubbard U parameter in CeO(x) from first principles: unveiling the role of local structure in screening.

D. Lu, Ping Liu, 2014, The Journal of chemical physics.

Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy.

Matthew R. Carbone, D. Lu, M. Topsakal, 2020, Physical review letters.

Unveiling two types of local order in liquid water using machine learning

D. Lu, Shinjae Yoo, M. Fern'andez-Serra, 2017, 1707.04593.

Ionization‐Facilitated Formation of 2D (Alumino)Silicate–Noble Gas Clathrate Compounds

D. Lu, D. Stacchiola, Taejin Kim, 2019, Advanced Functional Materials.

Machine learning of Kondo physics using variational autoencoders and symbolic regression

Kipton Barros, Cole Miles, Matthew R. Carbone, 2021, Physical Review B.

Robustness and Optimality of Light Harvesting in Cyanobacterial Photosystem I

K. Schulten, T. Ritz, D. Lu, 2002, physics/0207070.

Stabilization of Oxidized Copper Nanoclusters in Confined Spaces

D. Lu, Zongyuan Liu, D. Stacchiola, 2018, Topics in Catalysis.

Classification of local chemical environments from x-ray absorption spectra using supervised machine learning

Shinjae Yoo, Mehmet Topsakal, Matthew R. Carbone, 2019, Physical Review Materials.

Screening of Water Dipoles Inside Finite-Length Armchair Carbon Nanotubes

Klaus Schulten, Slava V. Rotkin, Umberto Ravaioli, 2004, 2004 Abstracts 10th International Workshop on Computational Electronics.

Electronic structure and dielectric behavior of finite-length single-walled carbon nanotubes

K. Schulten, D. Lu, Umberto Ravaioli, 2004, 4th IEEE Conference on Nanotechnology, 2004..

Uncertainty-aware predictions of molecular x-ray absorption spectra using neural network ensembles

Matthew R. Carbone, D. Lu, M. Hybertsen, 2022, Physical Review Research.

The predictability limit of the amplitude and phase of the Madden‐Julian oscillation

D. Lu, Jianping Li, R. Ding, 2020, Atmospheric Science Letters.

Evaluation of model exchange-correlation kernels in the adiabatic connection fluctuation-dissipation theorem for inhomogeneous systems.

D. Lu, 2014, The Journal of chemical physics.

Geometric quantum adiabatic methods for quantum chemistry

D. Lu, T. Wei, Hongye Yu, 2021, Physical Review Research.

Excitation migration in trimeric cyanobacterial photosystem I.

Klaus Schulten, Petra Fromme, Ana Damjanovic, 2004, The Journal of chemical physics.

Phonon modes in InAs quantum dots

D. Lu, S. Ren, G. Qin, 2001 .

Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints.

Esther S. Takeuchi, Christopher J. Pelliccione, Lijun Wu, 2017, Journal of the American Chemical Society.

Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes

Matthew R. Carbone, D. Lu, Nongnuch Artrith, 2023, Scientific data.

Measuring Charge Transfer between Adsorbate and Metal Surfaces.

D. Lu, Guangwen Zhou, Jianyu Wang, 2020, The journal of physical chemistry letters.

Water Formation Reaction under Interfacial Confinement: Al0.25Si0.75O2 on O-Ru(0001)

Ashley R. Head, D. Lu, P. Concepción, 2022, Nanomaterials.

Exfoliating silica bilayers via intercalation at the silica/transition metal interface

D. Lu, J. Boscoboinik, Mengen Wang, 2021, Nanotechnology.

Mechanism of the Accelerated Water Formation Reaction under Interfacial Confinement

D. Lu, W. Tysoe, J. Boscoboinik, 2020 .

First-Principles Study of Interface Structures and Charge Rearrangement at the Aluminosilicate/Ru(0001) Heterojunction

D. Lu, D. Stacchiola, J. Boscoboinik, 2018, The Journal of Physical Chemistry C.

Synchrotron-based ambient pressure X-ray photoelectron spectroscopy of hydrogen and helium

D. Lu, J. Boscoboinik, M. V. Spronsen, 2018 .

Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems

D. Lu, D. Stacchiola, Taejin Kim, 2017, Nature Communications.

Energy Level Shifts at the Silica/Ru(0001) Heterojunction Driven by Surface and Interface Dipoles

D. Lu, D. Stacchiola, I. Waluyo, 2017, Topics in Catalysis.

Reversible structure manipulation by tuning carrier concentration in metastable Cu2S

D. Lu, R. Cava, Jin-Cheng Zheng, 2017, Proceedings of the National Academy of Sciences.

Kinetic pathways of ionic transport in fast-charging lithium titanate

G. Ceder, D. Lu, Feng Wang, 2020, Science.

Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111).

D. Lu, G. Galli, Yan Li, 2009, Journal of chemical theory and computation.

Iterative calculations of dielectric eigenvalue spectra

F. Gygi, D. Lu, G. Galli, 2009 .

Microscopic Characterization of the Interface between Aromatic Isocyanides and Au(111): A First-Principles Investigation

D. Lu, G. Galli, S. Swanson, 2008 .

Insights into the spurious long-range nature of local r-dependent non-local exchange-correlation kernels.

D. Lu, 2016, The Journal of chemical physics.

Determination of the structure and geometry of N-heterocyclic carbenes on Au(111) using high-resolution spectroscopy† †Electronic supplementary information (ESI) available: Synthetic details for the NHC precursors. Additional details regarding the preparation of the samples, high-resolution XPS meas

M. Steigerwald, D. Lu, M. Hybertsen, 2018, Chemical science.

Operando structural and chemical evolutions of TiS2 in Na-ion batteries

D. Lu, K. Sun, J. Bai, 2020, Journal of Materials Chemistry A.

Ab initio calculation of van der Waals bonded molecular crystals.

Yan Li, Giulia Galli, Dario Rocca, 2009, Physical review letters.

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

D. Lu, M. Hybertsen, C. Draxl, 2023, Physical Review Materials.

Decoding Structure-Spectrum Relationships with Physically Organized Latent Spaces

Matthew R. Carbone, D. Lu, M. Hybertsen, 2023, Physical Review Materials.

Identification of dopant site and its effect on electrochemical activity in Mn-doped lithium titanate.

Mehmet Topsakal, Klaus Attenkofer, John Vinson, 2018, Physical review materials.

Finite-Size Effect and Wall Polarization in a Carbon Nanotube Channel

Klaus Schulten, Yan Li, Umberto Ravaioli, 2004 .

Machine-Learning Assisted Structure Determination of Metallic Nanoparticles: A Benchmark

D. Lu, A. Frenkel, J. Timoshenko, 2020, Handbook on Big Data and Machine Learning in the Physical Sciences.

Confinement Effects on Furfuryl Alcohol Reactions over Porous Bilayer Silica-Modified Pd(111)

D. Lu, D. Stacchiola, C. Eads, 2020 .

Key Structure–Property Relationships in CO2 Capture by Supported Alkanolamines

D. Lu, U. Perera, P. Sutter, 2014 .

Geometric quantum adiabatic methods for quantum chemistry

D. Lu, T. Wei, Hongye Yu, 2021, Physical Review Research.

Impact of Perturbation Schemes on the Ensemble Prediction in a Coupled Lorenz Model

D. Lu, Jianping Li, R. Ding, 2023, Advances in Atmospheric Sciences.

Predicting impurity spectral functions using machine learning

Matthew R. Carbone, Erica J. Sturm, D. Lu, 2020, 2011.10719.

Reaction paths based on mean first-passage times

Klaus Schulten, Melih Sener, Deyu Lu, 2003 .

Accurate, Uncertainty-Aware Classification of Molecular Chemical Motifs from Multimodal X-ray Absorption Spectroscopy.

Matthew R. Carbone, Phillip M. Maffettone, D. Lu, 2023, The journal of physical chemistry. A.

Optical-phonon modes and Fröhlich potential in quantum dots

D. Lu, Bang-fen Zhu, 2000 .

Molecular polarizability of water from local dielectric response theory

D. Lu, Xiaochuan Ge, 2017, 1706.01075.

Empirical Nanotube Model: Applications to Water Channels and Nano -Oscillators

Deyu Lu, D. Lu, 2005 .

The role of molecular modeling in bionanotechnology.

Peter L. Freddolino, K. Schulten, D. Lu, 2006, Physical Biology.

Ultrathin Amorphous Titania on Nanowires: Optimization of Conformal Growth and Elucidation of Atomic-Scale Motifs.

D. Lu, M. Hybertsen, Qiyuan Wu, 2019, Nano letters.

Ion-nanotube terahertz oscillator.

Klaus Schulten, Yan Li, Umberto Ravaioli, 2005, Physical review letters.

Empirical nanotube model for biological applications.

Klaus Schulten, Yan Li, Umberto Ravaioli, 2005, The journal of physical chemistry. B.

Van der waals interactions in molecular assemblies from first-principles calculations.

Yan Li, Giulia Galli, Deyu Lu, 2010, The journal of physical chemistry. A.

Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files

Matthew R. Carbone, D. Lu, C. Ambrosch-Draxl, 2022, J. Open Source Softw..

Harnessing Neural Networks for Elucidating X-ray Absorption Structure–Spectrum Relationships in Amorphous Carbon

Matthew R. Carbone, D. Lu, T. Pham, 2023, The Journal of Physical Chemistry C.

Dirac nodal arc in 1T-VSe2

A. V. Matetskiy, D. Lu, I. Vobornik, 2023, Communications Materials.

Importance of nuclear quantum effects on the hydration of chloride ion

M. Klein, D. Lu, Xifan Wu, 2020, Physical Review Materials.

Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats

Matthew R. Carbone, Austin R. Clyde, D. Lu, 2023, 2023 International Conference on Machine Learning and Applications (ICMLA).

Identification of dopant site and its effect on electrochemical activity in Mn-doped lithium titanate.

D. Lu, A. Frenkel, Feng Wang, 2018, Physical review materials.

Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure.

D. Lu, A. Frenkel, J. Timoshenko, 2016, Physical chemistry chemical physics : PCCP.

Temperature-Dependent Optical and Structural Properties of Chiral Two-Dimensional Hybrid Lead-Iodide Perovskites

D. Lu, M. Cotlet, M. Terban, 2023, The Journal of Physical Chemistry C.

First-Principles Study of n-Butane Monomolecular Cracking and Dehydrogenation on Two-Dimensional-Zeolite Model Systems: Reaction Mechanisms and Effects of Spatial Confinement

D. Lu, J. Boscoboinik, Mengen Wang, 2023, The Journal of Physical Chemistry C.