{"id":1612,"date":"2021-11-11T19:43:12","date_gmt":"2021-11-11T11:43:12","guid":{"rendered":"https:\/\/xuxlab.com\/?page_id=1612"},"modified":"2025-04-02T12:38:42","modified_gmt":"2025-04-02T04:38:42","slug":"publications","status":"publish","type":"page","link":"http:\/\/xuxlab.com\/index.php\/research\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"<div class=\"fusion-fullwidth fullwidth-box fusion-builder-row-1 fusion-flex-container nonhundred-percent-fullwidth non-hundred-percent-height-scrolling\" style=\"background-color: rgba(255,255,255,0);background-position: center center;background-repeat: no-repeat;border-width: 0px 0px 0px 0px;border-color:#eae9e9;border-style:solid;\" ><div class=\"fusion-builder-row fusion-row fusion-flex-align-items-flex-start\" style=\"max-width:1331.2px;margin-left: calc(-4% \/ 2 );margin-right: calc(-4% \/ 2 );\"><div class=\"fusion-layout-column fusion_builder_column fusion-builder-column-0 fusion_builder_column_1_1 1_1 fusion-flex-column\"><div class=\"fusion-column-wrapper fusion-flex-justify-content-flex-start fusion-content-layout-column\" style=\"background-position:left top;background-repeat:no-repeat;-webkit-background-size:cover;-moz-background-size:cover;-o-background-size:cover;background-size:cover;padding: 0px 0px 0px 0px;\"><ul class=\"fusion-checklist fusion-checklist-1\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-calendar-check fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p><strong>2025<\/strong><\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-2\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, P.; <strong>Xu, X.*<\/strong>, <em><i>Langmuir<\/i><\/em>\u00a0<strong>2025<\/strong>, 41, 5, 3675\u20133683.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1021\/acs.langmuir.4c05004\">https:\/\/doi.org\/10.1021\/acs.langmuir.4c05004<\/a><\/p>\n<p>Propensity of Water Self-Ions at Air(Oil)\u2013Water Interfaces Revealed by Deep Potential Molecular Dynamics with Enhanced Sampling.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhao, X.; Zhang, R. M., <strong>Xu, X.*<\/strong>, Xu, H.*; <em>The Astrophysical Journal<\/em> <strong>2025,<\/strong> 981, 112.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.3847\/1538-4357\/adb1df\">10.3847\/1538-4357\/adb1df<\/a><\/p>\n<p>Unimolecular Chemical Kinetics in the Interstellar Environment: Competition of Infrared Radiation and Collision Activation Mechanisms.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhao, X.; Shu, Y., Meng, Q., Bao, J. J., <strong>Xu, X.*<\/strong>, Truhlar, D. G.*; <em>J. Phys. Chem. A <\/em><strong>2025<\/strong>.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1021\/acs.jpca.5c00464\">https:\/\/doi.org\/10.1021\/acs.jpca.5c00464<\/a><\/p>\n<p>Improvement of Fourteen Coupled Global Potential Energy Surfaces of 3A\u2032 States of O + O2.<\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-3\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-calendar-check fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p><strong>2024<\/strong><\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-4\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, P.; Chen, C.; Feng, M.; Sun, C.*; <strong>Xu, X.*<\/strong>, <em>J. Am. Chem. Soc.<\/em>\u00a0<strong>2024<\/strong>.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1021\/jacs.4c06641\">https:\/\/doi.org\/10.1021\/jacs.4c06641<\/a><\/p>\n<p>Hydroxide and Hydronium Ions Modulate the Dynamic Evolution of Nitrogen Nanobubbles in Water.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, P.; Feng, M.; <strong>Xu, X.*<\/strong>, <em>ACS Phys. Chem Au<\/em>\u00a0<strong>2024<\/strong>.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1021\/acsphyschemau.3c00076\">https:\/\/doi.org\/10.1021\/acsphyschemau.3c00076<\/a><\/p>\n<p>Double-Layer Distribution of Hydronium and Hydroxide Ions in the Air\u2013Water Interface.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, P.; Gardini, A.T.; <strong>Xu, X.*<\/strong>, Parrinello, M.*; <em>J. Chem. Inf. Model.<\/em>\u00a0<strong>2024,<\/strong> 64, 3599-3604.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1021\/acs.jcim.4c00273\">https:\/\/doi.org\/10.1021\/acs.jcim.4c00273<\/a><\/p>\n<p>Intramolecular and Water Mediated Tautomerism of Solvated Glycine.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Meana-Pa\u00f1eda, R.; Zheng, J.; Bao, J.L. et al. <em>Comput. Phys. Commun.<\/em>\u00a0<strong>2024, <\/strong>294, 108933.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1016\/j.cpc.2023.108933\">https:\/\/doi.org\/10.1016\/j.cpc.2023.108933<\/a><\/p>\n<p>Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Huang, Y.; Fu, T.*; <strong>Xu, X.<\/strong>; Wang, N.; <em>Acta Materialia.<\/em>\u00a0<strong>2024, <\/strong>266, 119655.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1016\/j.actamat.2024.119655\">https:\/\/doi.org\/10.1016\/j.actamat.2024.119655<\/a><\/p>\n<p>A kinetic model of diffusional phase transformations in ternary line compounds and determination of diffusion coefficients: Application to the Nb\u2013Mo\u2013Si system.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Chen, W.; Trabelsi, T; <strong>Xu, X.<\/strong>, Franciso, J.S.*; <em>Mol. Phys.<\/em>\u00a0<strong>2024,<\/strong> 122, e2292166.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1080\/00268976.2023.2292166\">https:\/\/doi.org\/10.1080\/00268976.2023.2292166<\/a><\/p>\n<p>Spectroscopy of triatomic [Si, P, O] molecules.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhao, X.; <strong>Xu, X.*<\/strong>, Xu, H.*; <em>J. Chem. Phys.<\/em>\u00a0\u00a0<strong>2024,<\/strong> 161, 231101.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1063\/5.0241219\">https:\/\/doi.org\/10.1063\/5.0241219<\/a><\/p>\n<p>High-temperature non-equilibrium atom\u2013diatom collisional energy transfer.<\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-5\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-calendar-check fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p><strong>2023<\/strong><\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-6\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, Z.; <strong>Xu, X.*<\/strong>, <em>Energy Environ. Mater.<\/em>\u00a0<strong>2023<\/strong>, 6, e12348.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1002\/eem2.12348\">https:\/\/doi.org\/10.1002\/eem2.12348<\/a><\/p>\n<p>Mechanistic insights into electrocatalytic nitrogen reduction reaction on the Pd\u2010W heteronuclear diatom supported on C2N monolayer.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Han, X.; <strong>Xu, X.*<\/strong>, <em><strong>J. Mater. Chem. A<\/strong><\/em>\u00a0<strong>2023<\/strong>, 11, 18922\u201318932.<\/p>\n<p>DOL:\u00a0<a href=\"https:\/\/doi.org\/10.1039\/D3TA03366J\">https:\/\/doi.org\/10.1039\/D3TA03366J<\/a><\/p>\n<p>Mechanistic insights into trisulfur radical generation in lithium\u2013sulfur batteries.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Ma, X.; Li, M.*; <strong>Xu, X.<\/strong>; Sun, C., <em>Appl. Surf. Sci.<\/em> <strong>2023<\/strong>, 608, 155232.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1016\/j.apsusc.2022.155232\">https:\/\/doi.org\/10.1016\/j.apsusc.2022.155232<\/a><\/p>\n<p>On the role of surface charge and surface tension tuned by surfactant in stabilizing bulk nanobubbles.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Su, L.; Zhuo, J.; Liu, H.; Yao, Z.; <strong>Xu, X.<\/strong>; Li, S.*, <em>Fuel.<\/em> <strong>2023<\/strong>, 335, 126919.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1016\/j.fuel.2022.126919\">https:\/\/doi.org\/10.1016\/j.fuel.2022.126919<\/a><\/p>\n<p>Fragmentation modeling of gas-phase ionic liquid clusters in high-voltage electric field.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhao, X.; Shu, Y.; Zhang, L.*; <strong>Xu, X.*<\/strong>; Truhlar, D. G.*, <em>J. Chem. Theory Comput.<\/em>\u00a0<strong>2023<\/strong>, 19, 1672\u20131685.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.2c01260\">https:\/\/doi.org\/10.1021\/acs.jctc.2c01260<\/a><\/p>\n<p>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.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Li, Y.; Wang, Y.; Zhang, R. M.; He, X.*; <strong>Xu, X.*<\/strong>, <em>J. Chem. Theory Comput.<\/em>\u00a0<strong>2023<\/strong>, 19, 3284\u20133302.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.3c00033\">https:\/\/doi.org\/10.1021\/acs.jctc.3c00033<\/a><\/p>\n<p>Comprehensive theoretical study on four typical intramolecular hydrogen shift reactions of peroxy radicals: Multireference character, recommended model chemistry, and kinetics.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Chen, W.; Zheng, J.*; Bao, J.L.; Truhlar D.G.*; <strong>Xu, X.*<\/strong>, <em>Comput. Phys. Commun.<\/em>\u00a0<strong>2023<\/strong>, 288, 108740.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1016\/j.cpc.2023.108740\">https:\/\/doi.org\/10.1016\/j.cpc.2023.108740<\/a><\/p>\n<p>MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Han, X.; <strong>Xu, X.*<\/strong>, <em>ACS Mater. Lett.<\/em>\u00a0<strong>2023<\/strong>, 5, 2114\u20132120.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1021\/acsmaterialslett.3c00457\">https:\/\/doi.org\/10.1021\/acsmaterialslett.3c00457<\/a><\/p>\n<p>Indirect modulation of Cu atoms supported on black phosphorus for fast kinetic Li\u2013S batteries: A theoretical study.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhao, X.; Merritt, I.C.D.; Lei R.; Shu, Y.; Jacquemin, D.; Zhang, L.*; <strong>Xu, X.*<\/strong>, Vacher, M.*; Truhlar D.G.*; \u00a0<em>J. Chem. Theory Comput.<\/em>\u00a0<strong>2023<\/strong>, 19, 6577-6588.<\/p>\n<p>DOL: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jctc.3c00813\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jctc.3c00813<\/a><\/p>\n<p>Nonadiabatic coupling in trajectory surface hopping: accurate time derivative couplings by the curvature-driven approximation.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, R.; <strong>Xu, X.*<\/strong>, Truhlar D.G.*; <em>Comput. Phys. Commun.<\/em>\u00a0<strong>2023<\/strong>, 293, 108894.<\/p>\n<p>DOL: <a href=\"https:\/\/doi.org\/10.1016\/j.cpc.2023.108894\">https:\/\/doi.org\/10.1016\/j.cpc.2023.108894<\/a><\/p>\n<p>TUMME 2023: Tsinghua University Minnesota Master Equation program. New version announcement.<\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-7\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-calendar-check fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p><strong>2022<\/strong><\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-8\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Chen, W.; Zhang, P.; Truhlar, D. G.; Zheng, J.*; <strong>Xu, X.*<\/strong>, <em>J. Chem. Theory Comput.<\/em> <strong>2022<\/strong>, 18 (12), 7671-7682.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.2c00952\">https:\/\/doi.org\/10.1021\/acs.jctc.2c00952<\/a><\/p>\n<p>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.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Ma, X.; Li, M.*; <strong>Xu, X.<\/strong>; Sun, C., <em>Nanomaterials<\/em>, <strong>2022<\/strong>, 12(19): 3450<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.3390\/nano12193450\">https:\/\/doi.org\/10.3390\/nano12193450<\/a><\/p>\n<p>Coupling Effects of Ionic Surfactants and Electrolytes on the Stability of Bulk Nanobubbles.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, Z.; <strong>Xu, X.<\/strong>*, <em>ACS Appl. Mater. Interfaces<\/em> <strong>2022<\/strong>, 14 (25), 28900\u201328910.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1021\/acsami.2c05649\">https:\/\/doi.org\/10.1021\/acsami.2c05649<\/a><\/p>\n<p>Mechanistic Study on Enhanced Electrocatalytic Nitrogen Reduction Reaction by Mo Single Clusters Supported on MoS2.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, R. M.; <strong>Xu, X.<\/strong>*; Truhlar, D. G.*.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1021\/acs.jpca.1c09905\">https:\/\/doi.org\/10.1021\/acs.jpca.1c09905<\/a><\/p>\n<p>Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Feng, M.; Ma, X.; Zhang, Z.; Luo, K. H.; Sun, C.*; <strong>Xu, X.<\/strong>*, <em>Soft Matter<\/em> <strong>2022<\/strong>, 18 (15), 2968-2978.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1039\/D2SM00181K\">https:\/\/doi.org\/10.1039\/D2SM00181K<\/a><\/p>\n<p>How Sodium Chloride Extends Lifetime of Bulk Nanobubbles in Water.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, Z.; <strong>Xu, X<\/strong>.*, <em>Advanced Theory and Simulations<\/em> <strong>2022<\/strong><\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1002\/adts.202100579\">https:\/\/doi.org\/10.1002\/adts.202100579<\/a><\/p>\n<p>g-C3N4-Supported Metal-Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, R. M.; Chen, W.; Truhlar, D. G.*; <strong>Xu, X.<\/strong>*, <em>Faraday Discuss<\/em>. <strong>2022<\/strong><\/p>\n<p><strong>DOI<\/strong>: <a class=\"text--small\" title=\"Link to landing page via DOI\" href=\"https:\/\/doi.org\/10.1039\/D2FD00024E\">https:\/\/doi.org\/10.1039\/D2FD00024E<\/a><\/p>\n<p>Master Equation Study of Hydrogen Abstraction from HCHO by OH Via a Chemically Activated Intermediate.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, Z.; <strong>Xu, X<\/strong>.*, <em>Energy &amp; Environmental Materials.<\/em> <strong>2022<\/strong><\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1002\/eem2.12348\">https:\/\/doi.org\/10.1002\/eem2.12348<\/a><\/p>\n<p>Mechanistic Insights into Electrocatalytic Nitrogen Reduction Reaction on the Pd\u2010W Heteronuclear Diatom Supported on C2N Monolayer: Role of H Pre\u2010Adsorption.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Li, Y.; Guo, X.; Zhang, R. M.; Zhang, H.; Zhang, X.*; <strong>Xu, X<\/strong>.*, <em>Phys. Chem. Chem. Phys.<\/em> <strong>2022<\/strong>, 24 (15), 8672-8682.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1039\/D2CP00396A\">https:\/\/doi.org\/10.1039\/D2CP00396A<\/a><\/p>\n<p>Pressure-Dependent Kinetics of o-Xylene Reaction with OH Radical.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, R. M.; <strong>Xu, X.*<\/strong>; Truhlar, D. G.*, <em>Comput. Phys. Commun.<\/em> <strong>2022<\/strong>, 270, 108140.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1016\/j.cpc.2021.108140\">https:\/\/doi.org\/10.1016\/j.cpc.2021.108140<\/a><\/p>\n<p>TUMME: Tsinghua University Minnesota Master Equation program.<\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-9\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-calendar-check fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p><strong>2021<\/strong><\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-10\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Huang, Y.; Fu, T.*; <strong>Xu, X.<\/strong>; Wang, N.,\u00a0 <em>J Phys Condens Matter<\/em> <strong>2021<\/strong>, 33 (46), 465402.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1088\/1361-648X\/ac1ec7\">https:\/\/doi.org\/10.1088\/1361-648X\/ac1ec7<\/a><\/p>\n<p>Self-diffusion mechanisms based defect complexes in MoSi2.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, R. M.; <strong>Xu, X.*<\/strong>; Truhlar, D. G.*,\u00a0 <em>J. Phys. Chem. A<\/em> <strong>2021<\/strong>, 125 (28), 6303\u20136313.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1021\/acs.jpca.1c03845\">https:\/\/doi.org\/10.1021\/acs.jpca.1c03845<\/a><\/p>\n<p>Energy Dependence of Ensemble-Averaged Energy Transfer Moments and Its Effect on Competing Decomposition Reactions.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Gao, L. G.; Fleming, D. G.; Truhlar, D. G.; <strong>Xu, X.*<\/strong>,\u00a0 <em>J. Phys. Chem. Lett.<\/em> <strong>2021<\/strong>, 4154-4159.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.1c01229\">https:\/\/doi.org\/10.1021\/acs.jpclett.1c01229<\/a><\/p>\n<p>Large Anharmonic Effects on Tunneling and Kinetics: Reaction of Propane with Muonium.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Chen, W.; Guo, X.; Chen, L.; Zhang, R.; Li, Y.; Feng, H.; <strong>Xu, X.<\/strong>; Zhang, X.*,\u00a0 <em>Phys. Chem. Chem. Phys.<\/em> <strong>2021<\/strong>, 23 (12), 7333-7342.<\/p>\n<p><strong>DOI<\/strong>: <a class=\"text--small\" title=\"Link to landing page via DOI\" href=\"https:\/\/doi.org\/10.1039\/D1CP00386K\">https:\/\/doi.org\/10.1039\/D1CP00386K<\/a><\/p>\n<p>A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Han, X.; Zhang, Z.; <strong>Xu, X.*<\/strong>, <em>J. Mater. Chem. A<\/em> <strong>2021<\/strong>, 9 (20), 12225-12235.<\/p>\n<p><strong>DOI<\/strong>: <a class=\"text--small\" title=\"Link to landing page via DOI\" href=\"https:\/\/doi.org\/10.1039\/D1TA01948A\">https:\/\/doi.org\/10.1039\/D1TA01948A<\/a><\/p>\n<p>Single atom catalysts supported on N-doped graphene toward fast kinetics in Li\u2013S batteries: a theoretical study.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Yan, L.; Javoy, S.; Mevel, R.*; <strong>Xu, X.<\/strong>*, <i>Phys. Chem. Chem. Phys<\/i>.<b> 2021<\/b>, 23, 585-596.<\/p>\n<p><b><span lang=\"EN-US\">DOI:<\/span><\/b><span lang=\"EN-US\">\u00a0<\/span><a href=\"https:\/\/dx.doi.org\/10.1039\/d0cp05131d\">https:\/\/dx.doi.org\/10.1039\/d0cp05131d<\/a><\/p>\n<p>A Chemically Consistent Rate Constant for the Reaction of Nitrogen Dioxide with the Oxygen Atom.<\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-11\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-calendar-check fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p><strong>2020<\/strong><\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-12\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, Z.; <strong>Xu, X.*<\/strong>,\u00a0 <em>ACS Appl Mater Interfaces<\/em> <strong>2020<\/strong>, 12 (51), 56987-56994.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1021\/acsami.0c16362\">https:\/\/doi.org\/10.1021\/acsami.0c16362<\/a><\/p>\n<p>Efficient Heteronuclear Diatom Electrocatalyst for Nitrogen Reduction Reaction: Pd-Nb Diatom Supported on Black Phosphorus.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Bao, J. L.*; Welch, B. K.; Ulusoy, I. S.; Zhang, X.; <strong>Xu, X.<\/strong>; Wilson, A. K.*; Truhlar, D. G.*, <em>J. Phys. Chem. A<\/em> <strong>2020<\/strong>, 124 (47), 9757\u20139770.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/dx.doi.org\/10.1021\/acs.jpca.0c06519\">https:\/\/dx.doi.org\/10.1021\/acs.jpca.0c06519<\/a><\/p>\n<p>Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, R. M.; <strong>Xu, X.*<\/strong>; Truhlar, D. G.*, <em>J. Am. Chem. Soc.<\/em> <strong>2020<\/strong>, 142 (37), 16064-16071.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1021\/jacs.0c07692\">https:\/\/doi.org\/10.1021\/jacs.0c07692<\/a><\/p>\n<p>Low-Pressure Limit of Competitive Unimolecular Reactions.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Wu, J.; Gao, L. G.; Varga, Z.; <strong>Xu, X.*<\/strong>; Ren, W.*; Truhlar, D. G.*,\u00a0 <em>Angew. Chem. Int. Ed. Engl.<\/em> <strong>2020<\/strong>, 59 (27), 10826-10830.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1002\/ange.202001065\">https:\/\/doi.org\/10.1002\/ange.202001065<\/a><\/p>\n<p>Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible.<\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-13\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-calendar-check fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p><strong>2019<\/strong><\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-14\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, Z.; Yang, K. R.; <strong>Xu, X.*<\/strong>,\u00a0 <em>J. Phys. Chem. C<\/em> <strong>2019<\/strong>, 124 (1), 256-266.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.9b04872\">https:\/\/doi.org\/10.1021\/acs.jpcc.9b04872<\/a><\/p>\n<p>Understanding the Separation Mechanism of C2H6\/C2H4 on Zeolitic Imidazolate Framework ZIF-7 by Periodic DFT Investigations.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Gao, L. G.; Zhang, R. M.; <strong>Xu, X.*<\/strong>; Truhlar, D. G.*,\u00a0 <em>J. Am. Chem. Soc<\/em> <strong>2019<\/strong>, 141, 13635\u221213642.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1021\/jacs.9b06506\">https:\/\/doi.org\/10.1021\/jacs.9b06506<\/a><\/p>\n<p>Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Zhang, R. M.; Truhlar, D. G.; <strong>Xu, X.<\/strong>*,\u00a0 <em>Research<\/em> <strong>2019<\/strong>, 2019, 5373785.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.34133\/2019\/5373785\">https:\/\/doi.org\/10.34133\/2019\/5373785<\/a><\/p>\n<p>Kinetics of the Toluene Reaction with OH Radical.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Guo, X.; Zhang, R. M.; Gao, L. G.; Zhang, X.*;<strong> Xu, X.<\/strong>*,\u00a0<em> Phys. Chem. Chem. Phys.<\/em> <strong>2019<\/strong>, 21 (44), 24458-24468.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1039\/C9CP04809J\">https:\/\/doi.org\/10.1039\/C9CP04809J<\/a><\/p>\n<p>Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Wu, J.; Ning, H.; <strong>Xu, X.<\/strong>; Ren, W.*,\u00a0 <em>Phys. Chem. Chem. Phys.<\/em> <strong>2019<\/strong>, 21 (19), 10003-10010.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1039\/C9CP00191C\">https:\/\/doi.org\/10.1039\/C9CP00191C<\/a><\/p>\n<p>Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method.<\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-15\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-calendar-check fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p><strong>Before 2018<\/strong><\/p>\n<\/div><\/li><\/ul><ul class=\"fusion-checklist fusion-checklist-16\" style=\"font-size:14px;line-height:23.8px;\"><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>Gao, L. G.; Zheng, J.; Fernandez-Ramos, A.; Truhlar, D. G.*; <strong>Xu, X.<\/strong>*,\u00a0<em> J. Am. Chem. Soc.<\/em> <strong>2018<\/strong>, 140 (8), 2906-2918.<\/p>\n<p><strong>DOI<\/strong>: <a href=\"https:\/\/doi.org\/10.1021\/jacs.7b12773\">https:\/\/doi.org\/10.1021\/jacs.7b12773<\/a><\/p>\n<p>Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures.<\/p>\n<\/div><\/li><li class=\"fusion-li-item\"><span style=\"background-color:#1a80b6;font-size:12.32px;height:23.8px;width:23.8px;margin-right:9.8px;\" class=\"icon-wrapper circle-yes\"><i class=\"fusion-li-icon fa-angle-right fas\" style=\"color:#ffffff;\" aria-hidden=\"true\"><\/i><\/span><div class=\"fusion-li-item-content\" style=\"margin-left:33.6px;\">\n<p>&#8230;<\/p>\n<p>For more details and papers, please see Google Scholar: <a href=\"https:\/\/scholar.google.com\/citations?user=dYIdNgIAAAAJ&amp;hl=zh-CN\">Xuefei Xu<\/a><\/p>\n<\/div><\/li><\/ul><\/div><style type=\"text\/css\">.fusion-body .fusion-builder-column-0{width:100% !important;margin-top : 0px;margin-bottom : 0px;}.fusion-builder-column-0 > .fusion-column-wrapper {padding-top : 0px !important;padding-right : 0px !important;margin-right : 1.92%;padding-bottom : 0px !important;padding-left : 0px !important;margin-left : 1.92%;}@media only screen and (max-width:1024px) {.fusion-body .fusion-builder-column-0{width:100% !important;order : 0;}.fusion-builder-column-0 > .fusion-column-wrapper {margin-right : 1.92%;margin-left : 1.92%;}}@media only screen and (max-width:640px) {.fusion-body .fusion-builder-column-0{width:100% !important;order : 0;}.fusion-builder-column-0 > .fusion-column-wrapper {margin-right : 1.92%;margin-left : 1.92%;}}<\/style><\/div><\/div><style type=\"text\/css\">.fusion-body .fusion-flex-container.fusion-builder-row-1{ padding-top : 0px;margin-top : 0px;padding-right : 0px;padding-bottom : 0px;margin-bottom : 0px;padding-left : 0px;}<\/style><\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":1,"featured_media":0,"parent":1703,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"http:\/\/xuxlab.com\/index.php\/wp-json\/wp\/v2\/pages\/1612"}],"collection":[{"href":"http:\/\/xuxlab.com\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/xuxlab.com\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/xuxlab.com\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/xuxlab.com\/index.php\/wp-json\/wp\/v2\/comments?post=1612"}],"version-history":[{"count":33,"href":"http:\/\/xuxlab.com\/index.php\/wp-json\/wp\/v2\/pages\/1612\/revisions"}],"predecessor-version":[{"id":1877,"href":"http:\/\/xuxlab.com\/index.php\/wp-json\/wp\/v2\/pages\/1612\/revisions\/1877"}],"up":[{"embeddable":true,"href":"http:\/\/xuxlab.com\/index.php\/wp-json\/wp\/v2\/pages\/1703"}],"wp:attachment":[{"href":"http:\/\/xuxlab.com\/index.php\/wp-json\/wp\/v2\/media?parent=1612"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}