• 2024

  • Zhang, P.; Chen, C.; Feng, M.; Sun, C.*; Xu, X.*, J. Am. Chem. Soc. 2024.

    DOL: https://doi.org/10.1021/jacs.4c06641

    Hydroxide and Hydronium Ions Modulate the Dynamic Evolution of Nitrogen Nanobubbles in Water.

  • Zhang, P.; Feng, M.; Xu, X.*, ACS Phys. Chem Au 2024.

    DOL: https://doi.org/10.1021/acsphyschemau.3c00076

    Double-Layer Distribution of Hydronium and Hydroxide Ions in the Air–Water Interface.

  • Zhang, P.; Gardini, A.T.; Xu, X.*, Parrinello, M.*; J. Chem. Inf. Model. 2024, 64, 3599-3604.

    DOL: https://doi.org/10.1021/acs.jcim.4c00273

    Intramolecular and Water Mediated Tautomerism of Solvated Glycine.

  • Meana-Pañeda, R.; Zheng, J.; Bao, J.L. et al. Comput. Phys. Commun. 2024, 294, 108933.

    DOL: https://doi.org/10.1016/j.cpc.2023.108933

    Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement.

  • Huang, Y.; Fu, T.*; Xu, X.; Wang, N.; Acta Materialia. 2024, 266, 119655.

    DOL: https://doi.org/10.1016/j.actamat.2024.119655

    A kinetic model of diffusional phase transformations in ternary line compounds and determination of diffusion coefficients: Application to the Nb–Mo–Si system.

  • Chen, W.; Trabelsi, T; Xu, X., Franciso, J.S.*; Mol. Phys. 2024, 122, e2292166.

    DOL: https://doi.org/10.1080/00268976.2023.2292166

    Spectroscopy of triatomic [Si, P, O] molecules.

  • 2023

  • Zhang, Z.; Xu, X.*, Energy Environ. Mater. 2023, 6, e12348.

    DOL: https://doi.org/10.1002/eem2.12348

    Mechanistic insights into electrocatalytic nitrogen reduction reaction on the Pd‐W heteronuclear diatom supported on C2N monolayer.

  • Han, X.; Xu, X.*, J. Mater. Chem. A 2023, 11, 18922–18932.

    DOL: https://doi.org/10.1039/D3TA03366J

    Mechanistic insights into trisulfur radical generation in lithium–sulfur batteries.

  • Ma, X.; Li, M.*; Xu, X.; Sun, C., Appl. Surf. Sci. 2023, 608, 155232.

    DOI: https://doi.org/10.1016/j.apsusc.2022.155232

    On the role of surface charge and surface tension tuned by surfactant in stabilizing bulk nanobubbles.

  • Su, L.; Zhuo, J.; Liu, H.; Yao, Z.; Xu, X.; Li, S.*, Fuel. 2023, 335, 126919.

    DOI: https://doi.org/10.1016/j.fuel.2022.126919

    Fragmentation modeling of gas-phase ionic liquid clusters in high-voltage electric field.

  • Zhao, X.; Shu, Y.; Zhang, L.*; Xu, X.*; Truhlar, D. G.*, J. Chem. Theory Comput. 2023, 19, 1672–1685.

    DOL: https://doi.org/10.1021/acs.jctc.2c01260

    Direct nonadiabatic dynamics of ammonia with curvature-driven coherent switching with decay of mixing and with fewest switches with time uncertainty: An illustration of population leaking in trajectory surface hopping due to frustrated hops.

  • Chen, W.; Zheng, J.*; Bao, J. L.; Truhlar, D. G.*; Xu, X.*, Comput. Phys. Commun. 2023, 288, 108740.

    DOL: https://doi.org/10.1016/j.cpc.2023.108740

    MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates.

  • Li, Y.; Wang, Y.; Zhang, R. M.; He, X.*; Xu, X.*, J. Chem. Theory Comput. 2023, 19, 3284–3302.

    DOL: https://doi.org/10.1021/acs.jctc.3c00033

    Comprehensive theoretical study on four typical intramolecular hydrogen shift reactions of peroxy radicals: Multireference character, recommended model chemistry, and kinetics.

  • Chen, W.; Zheng, J.*; Bao, J.L.; Truhlar D.G.*; Xu, X.*, Comput. Phys. Commun. 2023, 288, 108740.

    DOL: https://doi.org/10.1016/j.cpc.2023.108740

    MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates.

  • Han, X.; Xu, X.*, ACS Mater. Lett. 2023, 5, 2114–2120.

    DOL: https://doi.org/10.1021/acsmaterialslett.3c00457

    Indirect modulation of Cu atoms supported on black phosphorus for fast kinetic Li–S batteries: A theoretical study.

  • Zhao, X.; Merritt, I.C.D.; Lei R.; Shu, Y.; Jacquemin, D.; Zhang, L.*; Xu, X.*, Vacher, M.*; Truhlar D.G.*;  J. Chem. Theory Comput. 2023, 19, 6577-6588.

    DOL: https://pubs.acs.org/doi/abs/10.1021/acs.jctc.3c00813

    Nonadiabatic coupling in trajectory surface hopping: accurate time derivative couplings by the curvature-driven approximation.

  • Zhang, R.; Xu, X.*, Truhlar D.G.*; Comput. Phys. Commun. 2023, 293, 108894.

    DOL: https://doi.org/10.1016/j.cpc.2023.108894

    TUMME 2023: Tsinghua University Minnesota Master Equation program. New version announcement.

  • 2022

  • Chen, W.; Zhang, P.; Truhlar, D. G.; Zheng, J.*; Xu, X.*, J. Chem. Theory Comput. 2022, 18 (12), 7671-7682.

    DOI: https://doi.org/10.1021/acs.jctc.2c00952

    Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions.

  • Ma, X.; Li, M.*; Xu, X.; Sun, C., Nanomaterials, 2022, 12(19): 3450

    DOI: https://doi.org/10.3390/nano12193450

    Coupling Effects of Ionic Surfactants and Electrolytes on the Stability of Bulk Nanobubbles.

  • Zhang, Z.; Xu, X.*, ACS Appl. Mater. Interfaces 2022, 14 (25), 28900–28910.

    DOI: https://doi.org/10.1021/acsami.2c05649

    Mechanistic Study on Enhanced Electrocatalytic Nitrogen Reduction Reaction by Mo Single Clusters Supported on MoS2.

  • Zhang, R. M.; Xu, X.*; Truhlar, D. G.*.

    DOI: https://doi.org/10.1021/acs.jpca.1c09905

    Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform.

  • Feng, M.; Ma, X.; Zhang, Z.; Luo, K. H.; Sun, C.*; Xu, X.*, Soft Matter 2022, 18 (15), 2968-2978.

    DOI: https://doi.org/10.1039/D2SM00181K

    How Sodium Chloride Extends Lifetime of Bulk Nanobubbles in Water.

  • Zhang, Z.; Xu, X.*, Advanced Theory and Simulations 2022

    DOI: https://doi.org/10.1002/adts.202100579

    g-C3N4-Supported Metal-Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation.

  • Zhang, R. M.; Chen, W.; Truhlar, D. G.*; Xu, X.*, Faraday Discuss. 2022

    DOI: https://doi.org/10.1039/D2FD00024E

    Master Equation Study of Hydrogen Abstraction from HCHO by OH Via a Chemically Activated Intermediate.

  • Zhang, Z.; Xu, X.*, Energy & Environmental Materials. 2022

    DOI: https://doi.org/10.1002/eem2.12348

    Mechanistic Insights into Electrocatalytic Nitrogen Reduction Reaction on the Pd‐W Heteronuclear Diatom Supported on C2N Monolayer: Role of H Pre‐Adsorption.

  • Li, Y.; Guo, X.; Zhang, R. M.; Zhang, H.; Zhang, X.*; Xu, X.*, Phys. Chem. Chem. Phys. 2022, 24 (15), 8672-8682.

    DOI: https://doi.org/10.1039/D2CP00396A

    Pressure-Dependent Kinetics of o-Xylene Reaction with OH Radical.

  • Zhang, R. M.; Xu, X.*; Truhlar, D. G.*, Comput. Phys. Commun. 2022, 270, 108140.

    DOI: https://doi.org/10.1016/j.cpc.2021.108140

    TUMME: Tsinghua University Minnesota Master Equation program.

  • 2021

  • Huang, Y.; Fu, T.*; Xu, X.; Wang, N.,  J Phys Condens Matter 2021, 33 (46), 465402.

    DOI: https://doi.org/10.1088/1361-648X/ac1ec7

    Self-diffusion mechanisms based defect complexes in MoSi2.

  • Zhang, R. M.; Xu, X.*; Truhlar, D. G.*,  J. Phys. Chem. A 2021, 125 (28), 6303–6313.

    DOI: https://doi.org/10.1021/acs.jpca.1c03845

    Energy Dependence of Ensemble-Averaged Energy Transfer Moments and Its Effect on Competing Decomposition Reactions.

  • Gao, L. G.; Fleming, D. G.; Truhlar, D. G.; Xu, X.*,  J. Phys. Chem. Lett. 2021, 4154-4159.

    DOI: https://doi.org/10.1021/acs.jpclett.1c01229

    Large Anharmonic Effects on Tunneling and Kinetics: Reaction of Propane with Muonium.

  • Chen, W.; Guo, X.; Chen, L.; Zhang, R.; Li, Y.; Feng, H.; Xu, X.; Zhang, X.*,  Phys. Chem. Chem. Phys. 2021, 23 (12), 7333-7342.

    DOI: https://doi.org/10.1039/D1CP00386K

    A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals.

  • Han, X.; Zhang, Z.; Xu, X.*, J. Mater. Chem. A 2021, 9 (20), 12225-12235.

    DOI: https://doi.org/10.1039/D1TA01948A

    Single atom catalysts supported on N-doped graphene toward fast kinetics in Li–S batteries: a theoretical study.

  • Yan, L.; Javoy, S.; Mevel, R.*; Xu, X.*, Phys. Chem. Chem. Phys. 2021, 23, 585-596.

    DOI: https://dx.doi.org/10.1039/d0cp05131d

    A Chemically Consistent Rate Constant for the Reaction of Nitrogen Dioxide with the Oxygen Atom.

  • 2020

  • Zhang, Z.; Xu, X.*,  ACS Appl Mater Interfaces 2020, 12 (51), 56987-56994.

    DOI: https://doi.org/10.1021/acsami.0c16362

    Efficient Heteronuclear Diatom Electrocatalyst for Nitrogen Reduction Reaction: Pd-Nb Diatom Supported on Black Phosphorus.

  • Bao, J. L.*; Welch, B. K.; Ulusoy, I. S.; Zhang, X.; Xu, X.; Wilson, A. K.*; Truhlar, D. G.*, J. Phys. Chem. A 2020, 124 (47), 9757–9770.

    DOI: https://dx.doi.org/10.1021/acs.jpca.0c06519

    Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds.

  • Zhang, R. M.; Xu, X.*; Truhlar, D. G.*, J. Am. Chem. Soc. 2020, 142 (37), 16064-16071.

    DOI: https://doi.org/10.1021/jacs.0c07692

    Low-Pressure Limit of Competitive Unimolecular Reactions.

  • Wu, J.; Gao, L. G.; Varga, Z.; Xu, X.*; Ren, W.*; Truhlar, D. G.*,  Angew. Chem. Int. Ed. Engl. 2020, 59 (27), 10826-10830.

    DOI: https://doi.org/10.1002/ange.202001065

    Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible.

  • 2019

  • Zhang, Z.; Yang, K. R.; Xu, X.*,  J. Phys. Chem. C 2019, 124 (1), 256-266.

    DOI: https://doi.org/10.1021/acs.jpcc.9b04872

    Understanding the Separation Mechanism of C2H6/C2H4 on Zeolitic Imidazolate Framework ZIF-7 by Periodic DFT Investigations.

  • Gao, L. G.; Zhang, R. M.; Xu, X.*; Truhlar, D. G.*,  J. Am. Chem. Soc 2019, 141, 13635−13642.

    DOI: https://doi.org/10.1021/jacs.9b06506

    Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving.

  • Zhang, R. M.; Truhlar, D. G.; Xu, X.*,  Research 2019, 2019, 5373785.

    DOI: https://doi.org/10.34133/2019/5373785

    Kinetics of the Toluene Reaction with OH Radical.

  • Guo, X.; Zhang, R. M.; Gao, L. G.; Zhang, X.*; Xu, X.*,  Phys. Chem. Chem. Phys. 2019, 21 (44), 24458-24468.

    DOI: https://doi.org/10.1039/C9CP04809J

    Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical.

  • Wu, J.; Ning, H.; Xu, X.; Ren, W.*,  Phys. Chem. Chem. Phys. 2019, 21 (19), 10003-10010.

    DOI: https://doi.org/10.1039/C9CP00191C

    Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method.

  • Before 2018

  • Gao, L. G.; Zheng, J.; Fernandez-Ramos, A.; Truhlar, D. G.*; Xu, X.*,  J. Am. Chem. Soc. 2018, 140 (8), 2906-2918.

    DOI: https://doi.org/10.1021/jacs.7b12773

    Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures.

  • …

    For more details and papers, please see Google Scholar: Xuefei Xu