Prof. Jin Zhao's research group

ABACUS: An electronic structure analysis package for the AI era

Sat, 01 Nov 2025 00:00:00 +0000

Defect Inducing Large Spin Orbital Coupling Enhances Magnetic Recovery Dynamics in CrI3 Monolayer

Sun, 01 Jun 2025 00:00:00 +0000

Photocatalysis at the Molecule/Metal Oxide Interface Is Driven by Asymmetric Photocarrier Transfer: Ab Initio Quantum Dynamics Simulation

Sun, 01 Jun 2025 00:00:00 +0000

Ultrafast Coherent Electron Transfer through Intermolecular Quantum Well States

Sun, 01 Jun 2025 00:00:00 +0000

Picosecond Valley Manipulation in Two-Dimensional In2Se3 via Ferroelectric Switching

Thu, 01 May 2025 00:00:00 +0000

Spin Valley Dynamics Entangled with Optical Fields, Phonons, and Spin-Orbit Coupling in Monolayer MoSe2

Sat, 01 Feb 2025 00:00:00 +0000

Band Gap Narrowing in Lead-Halide Perovskites by Dynamic Defect Self-Doping for Enhanced Light Absorption and Energy Upconversion

Wed, 01 Jan 2025 00:00:00 +0000

Dynamic intermolecular space for reversible CO2 capture and release

Wed, 01 Jan 2025 00:00:00 +0000

Effects of Intrinsic Defects on the Carrier Lifetime in CdZnTe: Insights from Ab Initio Calculations

Wed, 01 Jan 2025 00:00:00 +0000

First principles study of the hot electron relaxation dynamics in rutile TiO 2

Wed, 01 Jan 2025 00:00:00 +0000

Prolonged hot carrier cooling induced by intra-band gaps in Dirac graphyne carbon allotropes

Wed, 01 Jan 2025 00:00:00 +0000

Ultrafast charge transfer in two-dimensional Janus heterostructures for photoconversion

Wed, 01 Jan 2025 00:00:00 +0000

Ultrafast energizing the parity-forbidden dark exciton in black phosphorus

Wed, 01 Jan 2025 00:00:00 +0000

Interfacial Passivation of Kesterite Solar Cells for Enhanced Carrier Lifetime: Ab Initio Nonadiabatic Molecular Dynamics Study

Fri, 01 Nov 2024 00:00:00 +0000

Mechanistic Insights into Nonadiabatic Interband Transitions on a Semiconductor Surface Induced by Hydrogen Atom Collisions

Fri, 01 Nov 2024 00:00:00 +0000

Small Polaron Dynamics in a Two-Dimensional Magnetic Material

Thu, 01 Aug 2024 00:00:00 +0000

Spontaneous Polarization Dynamics in V-doped Monolayer MoS2

Wed, 01 May 2024 00:00:00 +0000

Photoexcitation-Induced Spin Dynamics in 1T-VSe2 Investigated by Ab Initio Nonadiabatic Molecular Dynamics

Mon, 01 Apr 2024 00:00:00 +0000

Real-Time emphAb Initio Investigation on Hot Electron Relaxation Dynamics in Silicon

Mon, 01 Apr 2024 00:00:00 +0000

Ultrafast Charge Transfer in Anisotropic Black Phosphorus/ TiS 3 Heterostructures for Photoconversion

Thu, 01 Feb 2024 00:00:00 +0000

Dtextsubscript emphztextsuperscript2 Band Links Frontier Orbitals and Charge Carrier Dynamics of Single-Atom Cocatalyst-Aided Photocatalytic Htextsubscript2 Production

Fri, 01 Dec 2023 00:00:00 +0000

textitAb Initio Investigation on Exciton-phonon Interaction and Exciton Mobility in Black Phosphorene

Fri, 01 Dec 2023 00:00:00 +0000

Resonant Charge Transport Assisted by the Molecular Vibration in Single-Molecule Junction from Time-Domain textitAb Initio Nonadiabatic Molecular Dynamics Simulations

Wed, 01 Nov 2023 00:00:00 +0000

Ultrafast Many-body Bright–dark Exciton Transition in Anatase TiO$_2$

Wed, 01 Nov 2023 00:00:00 +0000

textitAb Initio Nonadiabatic Molecular Dynamics Study on Spin-Orbit Coupling Induced Spin Dynamics in Ferromagnetic Metals

Fri, 01 Sep 2023 00:00:00 +0000

Atomic-scale Manipulation of Single-polaron in A Two-dimensional Semiconductor

Thu, 01 Jun 2023 00:00:00 +0000

textitAb Initio Real-time Quantum Dynamics of Charge Carriers in Momentum Space

Thu, 01 Jun 2023 00:00:00 +0000

Research on Quantum Proton Coupled Charge Transfer Process Based on Deep Neural Network

Sat, 01 Apr 2023 00:00:00 +0000

Revealing the Polaron State at the MoS$_2$/TiO$_2$ Interface

Sat, 01 Apr 2023 00:00:00 +0000

Engineering Exciton--Phonon Interactions for Suppressing Nonradiative Energy Loss in Energy-Transfer-Initiated Photocatalysis

Sun, 01 Jan 2023 00:00:00 +0000

Ultrafast Spontaneous Localization of a Jahn-Teller Exciton Polaron in Two-Dimensional Semiconducting CrI$_3$ by Symmetry Breaking

Tue, 01 Nov 2022 00:00:00 +0000

Effective lifetime of Non-equilibrium Carriers in Semiconductors from Non-adiabatic Molecular Dynamics Simulations

Mon, 01 Aug 2022 00:00:00 +0000

Hydrogen-Bond Network Promotes Water Splitting on the TiO$_2$ Surface

Mon, 01 Aug 2022 00:00:00 +0000

Improved Carrier Lifetime in BiVO$_4$ by Spin Protection

Mon, 01 Aug 2022 00:00:00 +0000

Atom Substitution Defects of Hexagonal Boron Phosphide Suppress Charge Recombination

Fri, 01 Jul 2022 00:00:00 +0000

Phonon Signatures for Polaron Formation in an Anharmonic Semiconductor

Fri, 01 Jul 2022 00:00:00 +0000

Enhanced Electron Transfer and Spin Flip through Spin–Orbital Couplings in Organic/Inorganic Heterojunctions: A Nonadiabatic Surface Hopping Simulation

Wed, 01 Jun 2022 00:00:00 +0000

High Photoreactivity on a Reconstructed Anatase TiO$_2$(001) Surface Predicted by textitAb Initio Nonadiabatic Molecular Dynamics

Wed, 01 Jun 2022 00:00:00 +0000

Ultrafast Charge Transfer Coupled to Quantum Proton Motion at Molecule/Metal Oxide Interface

Wed, 01 Jun 2022 00:00:00 +0000

Imaging a Haber-Bosch Catalysis Precursor at the Atomic Scale

Sun, 01 May 2022 00:00:00 +0000

Melamine Self-assembly and Dehydrogenation on Ag(111) Studied by Tip-enhanced Raman Spectroscopy

Sun, 01 May 2022 00:00:00 +0000

Excited electron and Spin Dynamics in Topological Insulator: A Perspective from textitab initio Non-adiabatic Molecular Dynamics

Tue, 01 Mar 2022 00:00:00 +0000

Spin-orbit Coupling Induced Demagnetization in Ni: textitAb Initio Nonadiabatic Molecular Dynamics Perspective

Tue, 01 Feb 2022 00:00:00 +0000

Controlling the Nucleation and Growth of Ultrasmall Metal Nanoclusters with MoS$_2$ Grain Boundaries

Sat, 01 Jan 2022 00:00:00 +0000

Effects of Oxygen Vacancies on the Photoexcited Carrier Lifetime in Rutile TiO$_2$

Sat, 01 Jan 2022 00:00:00 +0000

Vibrational Property of $α$-Borophene Determined by Tip-Enhanced Raman Spectroscopy

Sat, 01 Jan 2022 00:00:00 +0000

Bidirectional and Reversible Tuning of the Interlayer Spacing of Two-dimensional Materials

Wed, 01 Dec 2021 00:00:00 +0000

Polymerized Hybrid Perovskites with Enhanced Stability, Flexibility, and Lattice Rigidity

Wed, 01 Dec 2021 00:00:00 +0000

Tuning the Lifetime of Photoexcited Small Polarons on Rutile TiO$_2$ Surface via Molecular Adsorption

Wed, 01 Dec 2021 00:00:00 +0000

Phonon–phonon Interaction Assisted Electron–hole Recombination in WSe$_2$/hBN van der Waals Heterostructure

Mon, 01 Nov 2021 00:00:00 +0000

Time- and Momentum-resolved Image-potential States of 2H-MoS$_2$ Surface

Mon, 01 Nov 2021 00:00:00 +0000

Ultrafast Ferroelectric Ordering on the Surface of a Topological Semimetal MoTe$_2$

Mon, 01 Nov 2021 00:00:00 +0000

Investigation of textitab initio Nonadiabatic Molecular Dynamics of Excited Carriers in Condensed Matter Systems

Wed, 01 Sep 2021 00:00:00 +0000

Code

Sun, 22 Aug 2021 16:56:41 +0800

Hefei-NAMD

Star

Hefei-NAMD is an ab initio non-adiabatic molecular dynamics program to investigate the ultrafast excited carrier dynamics in real and momentum space, energy and time scale. The source code is available on GitHub. For more information, please contact Dr. Qijing Zheng

The source code is hosted on GitHub, or you can download it here.

Challenges on Excited Carrier Dynamics in Condensed matter physics

Dynamics in real space, momentum space, and energy
Interaction with quasi-particles and real species
Exciton dynamics

What can we get from Hefei-NAMD

Dynamics in real space

Dynamics in energy

Dynamics in momentum space

Electron-quasiparticle interaction

Quantum decoherence time

Excitonic dynamics and its interactions

How to use Hefei-NAMD

Please see the detailed theory from the link. or watch the videos:

Basic usage

Some fix

Excitonic dynamics

Dynamics in momentum space

How to Cite Hefei-NAMD

Plain text:
Zheng, Q, Chu, W, Zhao, C, et al. Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems. WIREs Comput Mol Sci. 2019;

BibTeX:

@article{zheng2019textit,
author = {Zheng, Qijing and Chu, Weibin and Zhao, Chuanyu and Zhang, Lili and Guo, Hongli and Wang, Yanan and Jiang, Xiang and Zhao, Jin},
author+an = {1=first; 8=corresponding,highlight},
doi = {10.1002/wcms.1411},
issn = {17590884},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
keywords = {Hefei-NAMD,excited carrier dynamics,nonadiabatic molecular dynamics,real-time time-dependent density functional theory},
month = {March},
number = {6},
pages = {e1411},
publisher = {Wiley Periodicals, Inc.},
title = {Ab Initio Nonadiabatic Molecular Dynamics Investigations on the Excited Carriers in Condensed Matter Systems},
volume = {9},
year = {2019}
}

Publications

(Top of the page)

Research

Fri, 20 Aug 2021 16:13:12 +0800

Research Interests

Our research focuses on the first principles calculations on electronic structure and excited carrier dynamics in different condensed matter systems.
Our goal is to understand the behavior of electrons in multiscale, including time, energy, real and momentum space.

Research Highlights

Superatom state and nearly free electron state of low dimentional materials

Electronic structure of C₆₀
Five/six-membered ring of 𝛑-bonds
- Atomlike, Hollow-core-bound Molecular Orbitals of C₆₀. Science 320, 359 (2008)
Origin of superatom state and nearly free electron state
The superatom state originates the image state of the graphene. The graphene can be rolled into a nanotube, forming a dipole moment which binds the electronic state.
- Electronic Potential of a Chemisorption Interface. Phys. Rev. B 78, 085419 (2008)
- The Superatom States of Fullerenes and Their Hybridization into the Nearly Free Electron Bands of Fullerites. ACS Nano 3, 653 (2009)
- Image Potential States in Graphene. Phys. Rev. B. 80, 121408 (2009)
- Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes. Nano Lett. 10, 4830 (2010)
- The Electronic Properties of Superatom States of Hollow Molecules. Acc. Chem. Res. 44, 360 (2011)
Tunning of superatom state
The energy of a superatom state is usually high and we can tune it by:
- The Superatom States of Fullerenes and Their Hybridization into the Nearly Free Electron Bands of Fullerites. ACS Nano 3, 653 (2009)
- Superatom Orbitals of Sc₃N@C₈₀ and Their Intermolecular Hybridization on Cu(110)-(2x1)-O Surface. Phys. Rev. B 81, 085434 (2010)
- Current-driven Dynamics in Molecular Junctions: Endohedral Fullerenes. ACS Nano 10, 7858 (2011)
- Band Formation in a Molecular Quantum Well via 2d Superatom Orbital Interactions. Phys. Rev. Lett. 109, 266802, (2012)

Principle of photocatalysis on TiO₂ surface

Wet electron state: the lowest electron transfer pathway at TiO2/molecule interface
- Wet Electrons at the H₂O/TiO₂(110) Surface. Science 308, 1154 (2005)
- Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO₂(110). Phys. Rev. B 73, 195309 (2006)
- Theoretical Study of the Molecular and Electronic Structure of Methanol on a TiO₂(110) Surface Phys. Rev. B 80, 235416 (2009)
Decay of wet electron: proton-coupled charge transfer.
- Ultrafast Interfacial Proton-coupled Electron Transfer. Science 331, 1436 (2006)
- Solvated Electrons on Metal Oxide Surfaces. Chem. Rev. 106, 4402 (2006)
- Ultrafast Interfacial Proton-coupled Electron Transfer. Chem. Rev. 110, 7082 (2010)
A new structure model of the anatase TiO₂(001) surface (1×4) reconstruction.
- Role of Point Defects on the Reactivity of Reconstructed Anatase Titanium Dioxide(001) Surface. Nature Commu. 4, 2214 (2013)

Design of nano device based on single-molecule

device based on single-molecule
- Theoretical Study of Small Two-dimensional Gold Clusters. Phys. Rev. B 67, 085404 (2003)
- Unveiling Metal-cage Hybrid States in a Single Endohedral Metallofullerene. Phys. Rev. Lett. 91, 185504 (2003)
- Single C₅₉N Molecule as a Molecular Rectifier. Phys. Rev. Lett. 95, 045502 (2005)
- A Molecular Switch Based on Current-driven Rotation of an Encapsulated Cluster within a Fullerene Cage. Nano Lett. 11, 5327 (2011)
- A Multi-state Single-molecule Switch Actuated by Rotation of an Encapsulated Cluster within a Fullerene Cage. Chem. Phys. Lett. 552, 1 (2012)
Non-nuclear electron transport channels in graphane nanotube.
- Non-nuclear Electron Transport Channels in Hollow Molecules. Phys. Rev. B 90, 075412 (2014)
(left) Energy level matching of C6F6 adsorbed on metal surface
(right) Single-molecule switch of Sc₃N@C₈₀.
- Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces. ACS NANO, 8, 10988 (2014)
- A Molecular Switch Based on Current-driven Rotation of an Encapsulated Cluster within a Fullerene Cage. Nano Lett. 11, 5327 (2011)
- A Multi-state Single-molecule Switch Actuated by Rotation of an Encapsulated Cluster within a Fullerene Cage. Chem. Phys. Lett. 552, 1 (2012)

Non-adiabatic molecular dynamics

Ultrafast Dynamics of Photon-Generated Holes at a CH₃OH/TiO₂ Rutile Interface
- Ultrafast Dynamics of Photon-Generated Holes at a CH₃OH/TiO₂ Rutile Interface. J. Am. Chem. Soc. (2016)
Phonon assisted ultrafast interlayer charge transfer at MoS₂/WS₂
- Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface Nano Lett., 17, 6435, (2017)
Plasmonic Coupling at metal/semiconductor interface
- S. Tan, et al., J. Zhao, H. Petek* Nat. Photo., 11, 806 (2017)*
Coherent Electron Transfer at the Ag/Graphite Heterojunction Interface
- S. Tan, et al., J. Zhao, H. Petek* Phys. Rev. Lett., 120, 126801 (2018)*
Delocalized Impurity Phonon Induced Electron−Hole Recombination in Doped Semiconductors
- Nano Lett., 18, 1592, (2018)
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
- WIREs Computational Molecular Science , e1411, (2019)
Dynamics of single-molecule dissociation by selective excitation of molecular phonons
- Phys. Rev. Lett. , 123, 246804, (2019)
Soft Lattice of Halide Perovskites Explains High Defect Tolerance Towards Electron-Hole Recombination
- Sci. Adv. , 6, eaaw7453, (2020)
CO₂ Photoreduction on Metal Oxide Surface is Driven by Transient Capture of Hot Electrons: Ab initio Quantum Dynamics Simulation.
- J. Am. Chem. Soc. , 142, 3214, (2020)
Real-time GW-BSE Investigations on Spin-Valley Exciton Dynamics in Monolayer Transition Metal Dichalcogenide.
- Sci. Adv. , 7, eabf3759, (2021)
Ultrafast Charge Transfer Coupled to Quantum Proton Motion at Molecule/Metal Oxide Interface
- Sci. Adv. , 8, eabo2675, (2022)
Ab initio real-time quantum dynamics of charge carriers in momentum space
- Nat. Comput. Sci. , 3, 532-541, (2023)

Publications

Fundings

年份	基金项目	项目主题
2010	中科院百人计划
2011	自然科学基金委青年基金	TiO2表面湿电子态及光化学反应理论研究
2013	自然科学基金委面上基金	表面吸附对氧化物异质结界面二维电子气的调控
2013	自然科学基金委优秀青年基金	凝聚态物理
2016	自然科学基金委重点国际合作项目	TiO2中的超快过程
2020	自然科学基金	非绝热分子动力学中从头算的含时 GW+BSE 方法的发展
2022	自然科学基金委杰出青年基金	凝聚态体系中的激发态动力学

Patterning of Transition Metal Dichalcogenides Catalyzed by Surface Plasmons with Atomic Precision

Thu, 01 Apr 2021 00:00:00 +0000

Strong Modulation of Band Gap, Carrier Mobility and Lifetime in Two-Dimensional Black Phosphorene through Acoustic Phonon Excitation

Thu, 01 Apr 2021 00:00:00 +0000

Real-Time GW-BSE Investigations on Spin-Valley Exciton Dynamics in Monolayer Transition Metal Dichalcogenide

Mon, 01 Mar 2021 00:00:00 +0000

Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides

Mon, 01 Feb 2021 00:00:00 +0000

Stronger Interlayer Interactions Contribute to Faster Hot Carrier Cooling of Bilayer Graphene under Pressure

Fri, 01 Jan 2021 00:00:00 +0000

Interfacial Hydrogen-Bonding Dynamics in Surface-facilitated Dehydrogenation of Water on TiO$_2$(110)

Tue, 01 Dec 2020 00:00:00 +0000

Accurate Computation of Nonadiabatic Coupling With Projector Augmented-Wave Pseudopotentials

Sun, 01 Nov 2020 00:00:00 +0000

Interfacial Polarons in van der Waals Heterojunction of Monolayer SnSe$_2$ on SrTiO$_3$(001)

Sun, 01 Nov 2020 00:00:00 +0000

Interlayer Polarization Explains Slow Charge Recombination in Two-Dimensional Halide Perovskites by Nonadiabatic Molecular Dynamics Simulation

Thu, 01 Oct 2020 00:00:00 +0000

Theoretical Calculation of Hydrogen Generation and Delivery via Photocatalytic Water Splitting in Boron-Carbon-Nitride Nanotube/Metal Cluster Hybrid

Thu, 01 Oct 2020 00:00:00 +0000

Halogen Modified Two-Dimensional Covalent Triazine Frameworks as Visible-light Driven Photocatalysts for Overall Water Splitting

Mon, 01 Jun 2020 00:00:00 +0000

Harnessing Hot Phonon Bottleneck in Metal Halide Perovskite Nanocrystals via Interfacial Electron-Phonon Coupling

Mon, 01 Jun 2020 00:00:00 +0000

Interaction of CO and O$_2$ with Supported Pt Single-Atoms on TiO$_2$(110)

Mon, 01 Jun 2020 00:00:00 +0000

Tuning the Carrier Lifetime in Black Phosphorene Through Family Atom Doping

Fri, 01 May 2020 00:00:00 +0000

Ultrafast Control of Excitonic Rashba Fine Structure by Phonon Coherence in the Metal Halide Perovskite CH$_3$NH$_3$PbI$_3$

Wed, 01 Apr 2020 00:00:00 +0000

Low-Frequency Lattice Phonons in Halide Perovskites Explain High Defect Tolerance Toward Electron-Hole Recombination

Sat, 01 Feb 2020 00:00:00 +0000

CO$_2$ Photoreduction on Metal Oxide Surface is Driven by Transient Capture of Hot Electrons: textitAb Initio Quantum Dynamics Simulation

Wed, 01 Jan 2020 00:00:00 +0000

Dual Passivation of Perovskite Defects for Light-Emitting Diodes with External Quantum Efficiency Exceeding 20%

Wed, 01 Jan 2020 00:00:00 +0000

Iodine and Sulfur Vacancy Cooperation Promotes Ultrafast Charge Extraction at MAPbI$_3$ /MoS$_2$ Interface

Wed, 01 Jan 2020 00:00:00 +0000

Soft Lattice and Defect Covalency Rationalize Tolerance of $β$-CsPbI$_3$ Perovskite Solar Cells to Native Defects

Wed, 01 Jan 2020 00:00:00 +0000

Tensile Strain-Controlled Photogenerated Carrier Dynamics at the van der Waals Heterostructure Interface

Wed, 01 Jan 2020 00:00:00 +0000

Dynamics of Single-Molecule Dissociation by Selective Excitation of Molecular Phonons

Sun, 01 Dec 2019 00:00:00 +0000

Diabatic Hamiltonian Construction in van der Waals Heterostructure Complexes

Fri, 01 Nov 2019 00:00:00 +0000

Suppression of Electron-Hole Recombination by Intrinsic Defects in 2D Monoelemental Material

Sun, 01 Sep 2019 00:00:00 +0000

Tailoring Exciton Dynamics of Monolayer Transition Metal Dichalcogenides by Interfacial Electron-Phonon Coupling

Sun, 01 Sep 2019 00:00:00 +0000

Ultrafast Electron Transfer Dynamics in Lateral Transition-Metal Dichalcogenide Heterostructures

Sun, 01 Sep 2019 00:00:00 +0000

Physically Close yet Chemically Separate Reduction and Oxidation Sites in Double-Walled Nanotubes for Photocatalytic Hydrogen Generation

Mon, 01 Jul 2019 00:00:00 +0000

Photogenerated Carrier Dynamics at the Anatase/Rutile TiO$_2$ Interface

Mon, 01 Apr 2019 00:00:00 +0000

Ab Initio Nonadiabatic Molecular Dynamics Investigations on the Excited Carriers in Condensed Matter Systems

Fri, 01 Mar 2019 00:00:00 +0000

$K$ Atom Promotion of O$_2$ Chemisorption on Au(111) Surface

Tue, 01 Jan 2019 00:00:00 +0000

Highly Dispersive Nearly Free Electron Bands at a 2D-Assembled C$_60$ Monolayer

Tue, 01 Jan 2019 00:00:00 +0000

Highly Efficient Photogenerated Electron Transfer at A Black Phosphorus/Indium Selenide Heterostructure Interface From Ultrafast Dynamics

Tue, 01 Jan 2019 00:00:00 +0000

Isolating Hydrogen from Oxygen in Photocatalytic Water Splitting with a Carbon-quantum-dot/Carbon-nitride hybrid

Tue, 01 Jan 2019 00:00:00 +0000

Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain textitAb Initio Analysis

Tue, 01 Jan 2019 00:00:00 +0000

Suppression and Reversion of Light-Induced Phase Separation in Mixed-Halide Perovskites by Oxygen Passivation

Tue, 01 Jan 2019 00:00:00 +0000

Ultrafast Dynamics of Solvated Electrons at Anatase TiO$_2$/H$_2$O Interface

Tue, 01 Jan 2019 00:00:00 +0000

Ultrafast Self-trapping of Photoexcited Carriers Sets the Upper Limit on Antimony Trisulfide Photovoltaic Devices

Tue, 01 Jan 2019 00:00:00 +0000

Visualizing Elementary Reactions of Methanol by Electrons and Holes on TiO$_2$(110) Surface

Thu, 01 Nov 2018 00:00:00 +0000

Direct Z-Scheme Water Splitting Photocatalyst Based on Two-dimensional van der Waals Heterostructures

Sat, 01 Sep 2018 00:00:00 +0000

Photo-oxidative Degradation and Protection Mechanism of Black Phosphorus: Insights from Ultrafast Dynamics

Sat, 01 Sep 2018 00:00:00 +0000

Deconstruction of the Electronic Properties of a Topological Insulator with a Two-Dimensional Noble Metal-Organic Honeycomb-Kagome Band Structure

Sun, 01 Jul 2018 00:00:00 +0000

Structure and Reactivity of Anatase TiO$_2$(001)-(1$times$4) Surface

Fri, 01 Jun 2018 00:00:00 +0000

Superatom Molecular Orbital as An Interfacial Charge Separation State

Fri, 01 Jun 2018 00:00:00 +0000

Tuning Solvated Electrons by Polar-Nonpolar Oxide Heterostructure

Fri, 01 Jun 2018 00:00:00 +0000

Experimentally Validated Structures of Supported Metal Nanoclusters on MoS$_2$

Tue, 01 May 2018 00:00:00 +0000

Phonon-Coupled Ultrafast Interlayer Charge Oscillation at van der Waals Heterostructure Interfaces

Tue, 01 May 2018 00:00:00 +0000

Coherent Electron Transfer at the Ag/Graphite Heterojunction Interface

Thu, 01 Mar 2018 00:00:00 +0000

Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors

Thu, 01 Mar 2018 00:00:00 +0000

Strain-induced High-temperature Perovskite Ferromagnetic Insulator

Thu, 01 Mar 2018 00:00:00 +0000

Surface Adatom Mediated Structural Transformation in Bromoarene Monolayers: Precursor Phases in Surface Ullmann Reaction

Thu, 01 Feb 2018 00:00:00 +0000

Electronic Properties of Cr-N Codoped Rutile TiO$_2$(110) Thin Films

Fri, 01 Dec 2017 00:00:00 +0000

Plasmonic Coupling at a Metal/Semiconductor Interface

Fri, 01 Dec 2017 00:00:00 +0000

Ab Initio Nonadiabatic Molecular Dynamics Investigation on the Dynamics of Photogenerated Spin Hole Current in Cu-Doped MoS$_2$

Sun, 01 Oct 2017 00:00:00 +0000

Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface

Sun, 01 Oct 2017 00:00:00 +0000

Ultrafast Plasmon-Enhanced Hot Electron Generation at Ag Nanocluster/Graphite Heterojunctions

Mon, 01 May 2017 00:00:00 +0000

Effects of Oxygen Vacancy on the Adsorption of Formaldehyde on Rutile TiO$_2$(110) Surface

Sun, 01 Jan 2017 00:00:00 +0000

Role of Surface Stress on the Reactivity of Anatase TiO$_2$(001)

Sun, 01 Jan 2017 00:00:00 +0000

Structures of Defects on Anatase TiO$_2$(001) Surfaces

Sun, 01 Jan 2017 00:00:00 +0000

Understanding the Intrinsic Chemical Activity of Anatase TiO$_2$(001)-(1$times$4) Surface

Sun, 01 Jan 2017 00:00:00 +0000

Ultrafast Dynamics of Photongenerated Holes at a CH$_3$OH/TiO$_2$ Rutile Interface

Sat, 01 Oct 2016 00:00:00 +0000

Dynamic Equilibrium of Reversible Reactions and Migration of Hydrogen Atoms Mediated by Diffusive Methanol on Rutile TiO$_2$(110)-(1×1) Surface

Fri, 01 Apr 2016 00:00:00 +0000

Temperature- and Coverage-Dependent Kinetics of Photocatalytic Reaction of Methanol on TiO$_2$(110)-(1×1) Surface

Mon, 01 Feb 2016 00:00:00 +0000

Dynamic Processes of Formaldehyde at Terminal Ti Sites on the Rutile TiO$_2$(110) Surface