Xin Xu

California Institute of Technology — United States

Physics and Astronomy · Physical Sciences

68h-index23.8kcitations489works9.82yr avg
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Research Topics

Advanced Chemical Physics Studies(123), Catalytic Processes in Materials Science(63), Spectroscopy and Quantum Chemical Studies(54), Molecular Junctions and Nanostructures(38), Catalysis and Oxidation Reactions(38)

Publications487 total

Improved Absolute Polarization Calibrator for BICEP CMB Polarimeters
EPJ Web of Conferences·2026Open Access
Reductive Fischer‐Type Indole Synthesis Employing Carboxylic Acids as Surrogates of Aldehydes
Chinese Journal of Chemistry·2025
General Framework for Geometric Deep Learning on Tensorial Properties of Molecules and Crystals
Journal of the American Chemical Society·2025
Development of Shell-Space Electrostatic Potential Fitting Charges in a United-Atom Model for Amino Acids Simulations
Journal of Chemical Theory and Computation·2025
Development of Shell-Space Electrostatic Potential Fitting Charges in a United-Atom Model for Amino Acids Simulations
2025Open Access
Interlayer Space Confined-S Vacancy and Single Atom within Graphene/MoS2 Bilayers: Synergistic Adsorption and Active Site Switching for Enhanced Nitrogen Fixation
2025
Structure-Based Discovery of Active Pan-KRas Inhibitors Targeting G12D Mutants by Enhanced Sampling Simulations
The Journal of Physical Chemistry B·2025· 1 cited
Metabolite Fusion between Breath and Blood Enables More In-Depth Understanding of the Endogenous Metabolome
Analytical Chemistry·2025· 1 cited
Pulmonary arterial blowout syndrome as a serious adverse event in patients with advanced lung cancer: a 12-year retrospective study
European Radiology·2025
Plumbagin inhibits CYP2J/EETs metabolic pathway and leads to heart injury in cardiac organoids and rats
Biochemical Pharmacology·2025Open Access
Unveiling the Angstrom-Scale Interfacial Electron Spillover through the Metal/Electrolyte Interface
Journal of the American Chemical Society·2025· 3 cited
Reconstructing Pristine Molecular Orbitals from Scanning Tunneling Microscope Images via Artificial Intelligence Approaches
JACS Au·2025· 3 citedOpen Access
Pair-Density Functional Theory Based on the Spin-Projected Unrestricted Hartree–Fock Method
Journal of Chemical Theory and Computation·2025· 2 cited
Beyond Equilibrated Structures: Sequential Lattice Oxygen Evolution Shapes Mars–van Krevelen Catalytic Oxidation on β-MnO<sub>2</sub>(110)
ACS Catalysis·2025· 8 cited
Sustainable and cost-efficient hydrogen production using platinum clusters at minimal loading
Nature Communications·2025· 38 citedOpen Access
Boosting Photocatalytic H<sub>2</sub> and H<sub>2</sub>O<sub>2</sub> Evolution Enabled by Surface Non‐Uniform Pyroelectric Field Derived Dielectrophoresis Effect
Advanced Energy Materials·2025· 6 cited
Hemilabile Coordination in Single-Atom Catalyst: A Strategy To Overcome the Limitation of the Scaling Relationship
The Journal of Physical Chemistry Letters·2025· 4 cited
Boosting singlet oxygen generation for selective oxidation of 5-Hydroxymethylfurfural using Bi₂WO₆-coated amorphous BiOBr
Materials Today Communications·2025· 1 cited
Uncovering Interfacial Oxygen‐Bridged Binuclear Metal Centers of Heterogenized Molecular Catalyst for Water Electrolysis
Advanced Science·2025· 8 citedOpen Access
Molecular Dynamics Investigation into the Stability of KRas and CRaf Multimeric Complexes
The Journal of Physical Chemistry B·2025· 3 cited
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Frequent Co-authors

William A. Goddard(13), Zheng Chen(7), Igor Ying Zhang(6), Gengfeng Zheng(5), De‐Yin Wu(4), Bin Ren(4), Zhong‐Qun Tian(4), Carlo Adamo(3), Sai Duan(3), Sailong Xu(3), Fazhi Zhang(3), Xin Lü(3), Qingsong Zhang(2), Feng Gong(2), Gang Zhou(2), Zhong‐Sheng Wang(2), Zhengxiang Gu(2), Peng Chen(2), Tsun‐Kong Sham(2), Chao Yang(2)