Publications

Ultrafast many-body bright&#x2013;dark exciton transition in anatase TiO<sub>2</sub>.

Proceedings of the National Academy of Sciences, 120, e2307671120, (2023).
Revealing the Polaron State at the MoS2/TiO2 Interface.

The Journal of Physical Chemistry Letters, 14, 3360–3367, (2023).
Atomic-scale manipulation of single-polaron in a two-dimensional semiconductor.

Nature Communications, 14, 3690, (2023).
Ab initio real-time quantum dynamics of charge carriers in momentum space.

Nature Computational Science, 3, 532–541, (2023).
Ultrafast charge transfer coupled to quantum proton motion at molecule/metal oxide interface.

Science Advances, 8, eabo2675, (2022).
Engineering Exciton–Phonon Interactions for Suppressing Nonradiative Energy Loss in Energy-Transfer-Initiated Photocatalysis.

CCS Chemistry, 5, 1–11, (2022).
Vibrational Property of $Ξ±$-Borophene Determined by Tip-Enhanced Raman Spectroscopy.

Molecules, 27, 834, (2022).
Ultrafast Spontaneous Localization of a Jahn-Teller Exciton Polaron in Two-Dimensional Semiconducting CrI3 by Symmetry Breaking.

Nano Letters, 22, 8755–8762, (2022).
Photoinduced evolution of lattice orthorhombicity and conceivably enhanced ferromagnetism in LaMnO3 membranes.

npj Quantum Materials, 7, 47, (2022).
Phonon signatures for polaron formation in an anharmonic semiconductor.

Proceedings of the National Academy of Sciences, 119, e2122436119, (2022).
Melamine self-assembly and dehydrogenation on Ag (111) studied by tip-enhanced Raman spectroscopy.

The Journal of Chemical Physics, 156, 204301, (2022).
Improved Carrier Lifetime in BiVO4 by Spin Protection.

Nano Letters, 22, 6334–6341, (2022).
Imaging a Haber-Bosch catalysis precursor at the atomic scale.

Cell Reports Physical Science, 3, 100865, (2022).
Hydrogen-Bond Network Promotes Water Splitting on the TiO2 Surface.

Journal of the American Chemical Society, 144, 13565-13573, (2022).
Enhanced Electron Transfer and Spin Flip through Spin--Orbital Couplings in Organic/Inorganic Heterojunctions: A Nonadiabatic Surface Hopping Simulation.

The Journal of Physical Chemistry Letters, 13, 4840–4848, (2022).
Controlling the Nucleation and Growth of Ultrasmall Metal Nanoclusters with MoS$_2$ Grain Boundaries.

Nanoscale, 14, 617–625, (2022).
Polymerized Hybrid Perovskites with Enhanced Stability, Flexibility, and Lattice Rigidity.

Advanced Materials, 33, 2104842, (2021).
Bidirectional and Reversible Tuning of the Interlayer Spacing of Two-dimensional Materials.

Nature Communications, 12, 5886, (2021).
Ultrafast Ferroelectric Ordering on the Surface of a Topological Semimetal MoTe$_2$.

Nano Letters, 21, 9903–9908, (2021).
Time- and Momentum-resolved Image-potential States of 2H-MoS$_2$ Surface.

Physical Chemistry Chemical Physics, 23, 26336–26342, (2021).
Patterning of Transition Metal Dichalcogenides Catalyzed by Surface Plasmons with Atomic Precision.

Chem, 7, 1–13, (2021).
Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides.

Journal of Physical Chemistry Letters, 12, 2191–2198, (2021).
Stronger Interlayer Interactions Contribute to Faster Hot Carrier Cooling of Bilayer Graphene under Pressure.

Physical Review Letters, 126, 27402, (2021).
Interfacial Hydrogen-Bonding Dynamics in Surface-facilitated Dehydrogenation of Water on TiO$_2$(110).

Journal of the American Chemical Society, 142, 826–834, (2020).
Interfacial Polarons in van der Waals Heterojunction of Monolayer SnSe$_2$ on SrTiO$_3$(001).

Nano Letters, 20, 8067–8073, (2020).
Accurate Computation of Nonadiabatic Coupling With Projector Augmented-Wave Pseudopotentials.

Journal of Physical Chemistry Letters, 11, 10073–10080, (2020).
Theoretical Calculation of Hydrogen Generation and Delivery via Photocatalytic Water Splitting in Boron-Carbon-Nitride Nanotube/Metal Cluster Hybrid.

ACS Applied Materials and Interfaces, 12, 48684–48690, (2020).
Interaction of CO and O$_2$ with Supported Pt Single-Atoms on TiO$_2$(110).

Chinese Journal of Chemical Physics, 33, 349–356, (2020).
Harnessing Hot Phonon Bottleneck in Metal Halide Perovskite Nanocrystals via Interfacial Electron-Phonon Coupling.

Nano Letters, 20, 4610–4617, (2020).
Ultrafast Control of Excitonic Rashba Fine Structure by Phonon Coherence in the Metal Halide Perovskite CH$_3$NH$_3$PbI$_3$.

Physical Review Letters, 124, 157401, (2020).
Soft Lattice and Defect Covalency Rationalize Tolerance of $Ξ²$-CsPbI$_3$ Perovskite Solar Cells to Native Defects.

Angewandte Chemie - International Edition, 59, 6435–6441, (2020).
Dual Passivation of Perovskite Defects for Light-Emitting Diodes with External Quantum Efficiency Exceeding 20%.

Advanced Functional Materials, 30, 1909754, (2020).
Dynamics of Single-Molecule Dissociation by Selective Excitation of Molecular Phonons.

Physical Review Letters, 123, 246804, (2019).
Diabatic Hamiltonian Construction in van der Waals Heterostructure Complexes.

Journal of Materials Chemistry A, 7, 27484–27492, (2019).
Tailoring Exciton Dynamics of Monolayer Transition Metal Dichalcogenides by Interfacial Electron-Phonon Coupling.

Communications Physics, 2, 103, (2019).
Suppression of Electron-Hole Recombination by Intrinsic Defects in 2D Monoelemental Material.

Journal of Physical Chemistry Letters, 10, 6151–6158, (2019).
Physically Close yet Chemically Separate Reduction and Oxidation Sites in Double-Walled Nanotubes for Photocatalytic Hydrogen Generation.

Journal of Physical Chemistry Letters, 10, 3739–3743, (2019).
Ultrafast Self-trapping of Photoexcited Carriers Sets the Upper Limit on Antimony Trisulfide Photovoltaic Devices.

Nature Communications, 10, 4540, (2019).
Ultrafast Dynamics of Solvated Electrons at Anatase TiO$_2$/H$_2$O Interface.

Journal of Physics Condensed Matter, 31, 114004, (2019).
Suppression and Reversion of Light-Induced Phase Separation in Mixed-Halide Perovskites by Oxygen Passivation.

ACS Energy Letters, 4, 2052–2058, (2019).
Isolating Hydrogen from Oxygen in Photocatalytic Water Splitting with a Carbon-quantum-dot/Carbon-nitride hybrid.

Journal of Materials Chemistry A, 7, 6143–6148, (2019).
Highly Efficient Photogenerated Electron Transfer at A Black Phosphorus/Indium Selenide Heterostructure Interface From Ultrafast Dynamics.

Journal of Materials Chemistry C, 7, 1864–1870, (2019).
Highly Dispersive Nearly Free Electron Bands at a 2D-Assembled C$_60$ Monolayer.

Journal of Physical Chemistry C, 124, 734–741, (2019).
$K$ Atom Promotion of O$_2$ Chemisorption on Au(111) Surface.

Journal of the American Chemical Society, 141, 4438–4444, (2019).
Visualizing Elementary Reactions of Methanol by Electrons and Holes on TiO$_2$(110) Surface.

Journal of Physical Chemistry C, 122, 28805–28814, (2018).
Photo-oxidative Degradation and Protection Mechanism of Black Phosphorus: Insights from Ultrafast Dynamics.

Journal of Physical Chemistry Letters, 9, 5034–5039, (2018).
Direct Z-Scheme Water Splitting Photocatalyst Based on Two-dimensional van der Waals Heterostructures.

Journal of Physical Chemistry Letters, 9, 5419–5424, (2018).
Tuning Solvated Electrons by Polar-Nonpolar Oxide Heterostructure.

Journal of Physical Chemistry Letters, 9, 3049–3056, (2018).
Superatom Molecular Orbital as An Interfacial Charge Separation State.

Journal of Physical Chemistry Letters, 9, 3485–3490, (2018).
Phonon-Coupled Ultrafast Interlayer Charge Oscillation at van der Waals Heterostructure Interfaces.

Physical Review B, 97, 205417, (2018).
Strain-induced High-temperature Perovskite Ferromagnetic Insulator.

Proceedings of the National Academy of Sciences of the United States of America, 115, 2873–2877, (2018).
Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors.

Nano Letters, 18, 1592–1599, (2018).
Surface Adatom Mediated Structural Transformation in Bromoarene Monolayers: Precursor Phases in Surface Ullmann Reaction.

ACS Nano, 12, 2267–2274, (2018).
Structure and Reactivity of Anatase TiO$_2$(001)-(1$times$4) Surface.

Journal of Physical Chemistry C, 122, 14528–14536, (2018).
Experimentally Validated Structures of Supported Metal Nanoclusters on MoS$_2$.

Journal of Physical Chemistry Letters, 9, 2972–2978, (2018).
Coherent Electron Transfer at the Ag/Graphite Heterojunction Interface.

Physical Review Letters, 120, 126801, (2018).
Plasmonic Coupling at a Metal/Semiconductor Interface.

Nature Photonics, 11, 806–812, (2017).
Electronic Properties of Cr-N Codoped Rutile TiO$_2$(110) Thin Films.

Surface Science, 666, 84–89, (2017).
Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface.

Nano Letters, 17, 6435–6442, (2017).
Ultrafast Plasmon-Enhanced Hot Electron Generation at Ag Nanocluster/Graphite Heterojunctions.

Journal of the American Chemical Society, 139, 6160–6168, (2017).
Understanding the Intrinsic Chemical Activity of Anatase TiO$_2$(001)-(1$times$4) Surface.

Journal of Physical Chemistry C, 121, 1272–1282, (2017).
Structures of Defects on Anatase TiO$_2$(001) Surfaces.

Nanoscale, 9, 11553–11565, (2017).
Role of Surface Stress on the Reactivity of Anatase TiO$_2$(001).

Journal of Physical Chemistry Letters, 8, 1764–1771, (2017).
Effects of Oxygen Vacancy on the Adsorption of Formaldehyde on Rutile TiO$_2$(110) Surface.

Chinese Journal of Chemical Physics, 30, 312–318, (2017).
Ultrafast Dynamics of Photongenerated Holes at a CH$_3$OH/TiO$_2$ Rutile Interface.

Journal of the American Chemical Society, 138, 13740–13749, (2016).
Dynamic Equilibrium of Reversible Reactions and Migration of Hydrogen Atoms Mediated by Diffusive Methanol on Rutile TiO$_2$(110)-(1Γ—1) Surface.

Journal of Physical Chemistry C, 120, 7728–7735, (2016).
Temperature- and Coverage-Dependent Kinetics of Photocatalytic Reaction of Methanol on TiO$_2$(110)-(1Γ—1) Surface.

Journal of Physical Chemistry C, 120, 5503–5514, (2016).
Time-resolved Photoemission Study of the Electronic Structure and Dynamics of Chemisorbed Alkali Atoms on Ru(0001).

Physical Review B, 93, 45401, (2016).
The Nanoparticle Size Effect in Graphene Cutting: A ``Pac-Man'' Mechanism.

Angewandte Chemie - International Edition, 55, 9918–9921, (2016).
New Family of Dirac and Weyl Semimetals in $X$AuTe ($X$ = Na, K, Rb) Ternary Honeycomb Compounds.

Science China: Physics, Mechanics and Astronomy, 59, 107011, (2016).
Nano-scale Polar-nonpolar Oxide Heterostructures for Photocatalysis.

Nanoscale, 8, 6057–6063, (2016).
Half-metallicity in 2D Organometallic Honeycomb Frameworks.

Journal of Physics Condensed Matter, 28, 425301, (2016).
Dynamic Processes of Formaldehyde at Terminal Ti Sites on the Rutile TiO$_2$(110) Surface.

Journal of Physical Chemistry C, 120, 24287–24293, (2016).
Oxidation of Anatase TiO$_2$(001) (1$times$4) Surface.

Chinese Journal of Chemical Physics, 28, 664–668, (2015).
Cooperative Chemisorption-Induced Physisorption of CO$_2$ Molecules by Metal-Organic Chains.

ACS Nano, 9, 12124–12136, (2015).
Tribromobenzene on Cu(111): Temperature-dependent Formation of Halogen-bonded, Organometallic, and Covalent Nanostructures.

Journal of Chemical Physics, 142, 101906, (2015).
Octahedral Pd@Pt$_1.8$Ni Core-shell Nanocrystals with Ultrathin PtNi Alloy Shells as Active Catalysts for Oxygen Reduction Reaction.

Journal of the American Chemical Society, 137, 2804–2807, (2015).
Ultrathin 2D Nanolayer of RuO$_2$ Effectively Enhances Charge Separation in the Photochemical Processes of TiO$_2$.

Small, 11, 4469–4474, (2015).
Ultrafast Multiphoton Pump-probe Photoemission Excitation Pathways in Rutile TiO$_2$(110).

Physical Review B, 91, 155429, (2015).
Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H$_2$O on TiO$_2$(110).

Journal of Chemical Theory and Computation, 11, 239–251, (2015).
Nano-scale Displacement Sensing Based on van der Waals Interactions.

Nanoscale, 7, 8962–8967, (2015).
Electronic Structures of Bare and Terephthalic Acid Adsorbed TiO$_2$(110)-(1$times$2) Reconstructed Surfaces: Origin and Reactivity of the Band Gap States.

Physical Chemistry Chemical Physics, 17, 20144–20153, (2015).
Computational Investigation of Acene-modified Zinc-porphyrin Based Sensitizers for Dye-sensitized Solar Cells.

Journal of Physical Chemistry C, 119, 8417–8430, (2015).
Comparing Quasiparticle H$_2$O Level Alignment on Anatase and Rutile TiO$_2$.

ACS Catalysis, 5, 4242–4254, (2015).
Nonnuclear Nearly Free Electron Conduction Channels Induced by Doping Charge in Nanotube-Molecular Sheet Composites.

Journal of Physical Chemistry A, 118, 7255–7260, (2014).
Non-nuclear Electron Transport Channels in Hollow Molecules.

Physical Review B, 90, 075412, (2014).
First-principles Study of Fluorine Substitution on Two-dimensional Germanane.

Journal of Physics Condensed Matter, 26, 335302, (2014).
Covalent, Organometallic, and Halogen-bonded Nanomeshes from Tetrabromo-terphenyl by Surface-assisted Synthesis on Cu(111).

Journal of Physical Chemistry C, 118, 13018–13025, (2014).
Quasiparticle Level Alignment for Photocatalytic Interfaces.

Journal of Chemical Theory and Computation, 10, 2103–2113, (2014).
Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces.

ACS Nano, 8, 10988–10997, (2014).
Energy Stabilization of the $s$-symmetry Superatom Molecular Orbital by Endohedral Doping of C$_82$ Fullerene with a Lanthanum Atom.

Physical Review B, 88, 75417, (2013).
Semihydrogenated BN Sheet: A Promising Visible-light Driven Photocatalyst for Water Splitting.

Scientific Reports, 3, 1858, (2013).
Role of Point Defects on the Reactivity of Reconstructed Anatase Titanium Dioxide(001) Surface.

Nature Communications, 4, 1–8, (2013).
Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO$_2$(110).

Journal of the American Chemical Society, 135, 11429–11432, (2013).
Giant Photovoltaic Effects Driven by Residual Polar Field within Unit-cell-scale LaAlO$_3$ Films on SrTiO$_3$.

Scientific Reports, 3, 1975, (2013).
Band Formation in a Molecular Quantum Well via 2d Superatom Orbital Interactions.

Physical Review Letters, 109, 266802, (2012).
A Multi-state Single-molecule Switch Actuated by Rotation of an Encapsulated Cluster within a Fullerene Cage.

Chemical Physics Letters, 552, 1–12, (2012).
Orthogonal Intermolecular Interactions of CO Molecules on a One-dimensional Substrate.

Annual Review of Physical Chemistry, 63, 201–224, (2012).
Theory of Orthogonal Interactions of CO Molecules on a One-dimensional Substrate.

Physical Review B, 85, 125426, (2012).
Observation of Photocatalytic Dissociation of Water on Terminal Ti sites of TiO$_2$(110)-1$times$1 Surface.

Journal of the American Chemical Society, 134, 9978–9985, (2012).
A Molecular Switch Based on Current-driven Rotation of an Encapsulated Cluster within a Fullerene Cage.

Nano Letters, 11, 5327–5332, (2011).
Orthogonal Interactions of CO Molecules on a One-dimensional Substrate.

ACS Nano, 5, 8877–8883, (2011).
Current-driven Dynamics in Molecular Junctions: Endohedral Fullerenes.

ACS Nano, 5, 7858–7865, (2011).
The Electronic Properties of Superatom States of Hollow Molecules.

Accounts of Chemical Research, 44, 360–368, (2011).
Two-photon Photoemission Study of the Coverage-dependent Electronic Structure of Chemisorbed Alkali Atoms on a Ag(111) Surface.

Journal of Physical Chemistry A, 115, 9479–9484, (2011).
CO$_2$ Dissociation Activated through Electron Attachment on the Reduced Rutile TiO$_2$(110)-1$times$1 Surface.

Physical Review B, 84, 155418, (2011).
Ultrafast Interfacial Proton-coupled Electron Transfer.

Chemical Reviews, 110, 7082–7099, (2010).
Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes.

Nano Letters, 10, 4830–4838, (2010).
Superatom Orbitals of Sc$_3$N@C$_80$ and Their Intermolecular Hybridization on Cu(110)-(2$times$1)-O Surface.

Physical Review B, 81, 85434, (2010).
Self-energy and Excitonic Effects in the Electronic and Optical Properties of TiO$_2$ Crystalline Phases.

Physical Review B, 82, 45207, (2010).
Spectral Properties of Cs and Ba on Cu(111) at Very Low Coverage: Two-photon Photoemission Spectroscopy and Electronic Structure Theory.

Physical Review B, 80, 245419, (2009).
Image Potential States in Graphene.

Physical Review B, 80, 121408, (2009).
Theoretical Study of the Molecular and Electronic Structure of Methanol on a TiO$_2$(110) Surface.

Physical Review B, 80, 235416, (2009).
The Electronic Structure of Oxygen Atom Vacancy and Hydroxyl Impurity Defects on Titanium Dioxide (110) Surface.

Journal of Chemical Physics, 130, 124502, (2009).
Electronic Potential of a Chemisorption Interface.

Physical Review B, 78, 085419, (2008).
Atomlike, Hollow-core-bound Molecular Orbitals of C$_60$.

Science, 320, 359–362, (2008).
$Ο€$ Resonance of Chemisorbed Alkali Atoms on Noble Metals.

Physical Review Letters, 101, 266801, (2008).
Nanoscale Templating of Close-packed C$_60$ Nanowires.

Journal of the American Chemical Society, 129, 12394–12395, (2007).
Angle-dependent Study of a Direct Optical Transition in the $sp$-bands of Ag(111) by One- and Two-photon Photoemission.

Physical Review B, 76, 195428, (2007).
Solvated Electrons on Metal Oxide Surfaces.

Chemical Reviews, 106, 4402–4427, (2006).
Ultrafast Proton-coupled Electron Transfer in Heterogenous Photocatalysis.

Physical Chemistry of Interfaces and Nanomaterials V, 6325, 63250W, (2006).
Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO$_2$(110).

Physical Review B, 73, 195309, (2006).
Ultrafast Interfacial Proton-coupled Electron Transfer.

Science, 311, 1436–1440, (2006).
Single-electron Tunneling Spectroscopy of Single C$_60$ in Double-barrier Tunnel Junction.

Journal of Chemical Physics, 124, 64709, (2006).
Single C$_59$N Molecule as a Molecular Rectifier.

Physical Review Letters, 95, 45502, (2005).
Wet Electrons at the H$_2$O/TiO$_2$(110) Surface.

Science, 308, 1154–1158, (2005).
The Electronic Structure of Methanol Covered TiO$_2$(110) Surfaces.

Surface Science, 593, 32–37, (2005).
Electronic Transport Properties of Single C$_60$ Molecules and Device Applications.

International Journal of Nanotechnology, 1, 157–169, (2004).
Unveiling Metal-cage Hybrid States in a Single Endohedral Metallofullerene.

Physical Review Letters, 91, 185504, (2003).
Electronic transport properties of single fullerene molecules.

Nanotechnology, 5118, 425, (2003).
Theoretical Study of Small Two-dimensional Gold Clusters.

Physical Review B, 67, 854041–854046, (2003).