Zhao Jin | Prof. Jin Zhao's research grouphttp://hefei-namd.org/author/zhao-jin/Zhao JinWowchemy (https://wowchemy.com)en-usSat, 01 Nov 2025 00:00:00 +0000http://hefei-namd.org/author/zhao-jin/avatar_hubd3d1b406bf936da3f87b5a5ce3f131d_100062_270x270_fill_q75_lanczos_center.jpgZhao Jinhttp://hefei-namd.org/author/zhao-jin/ABACUS: An electronic structure analysis package for the AI erahttp://hefei-namd.org/publication/zhou-t-jo-cp-2025/Sat, 01 Nov 2025 00:00:00 +0000http://hefei-namd.org/publication/zhou-t-jo-cp-2025/Defect Inducing Large Spin Orbital Coupling Enhances Magnetic Recovery Dynamics in CrI3 Monolayerhttp://hefei-namd.org/publication/zhoun-cm-2025/Sun, 01 Jun 2025 00:00:00 +0000http://hefei-namd.org/publication/zhoun-cm-2025/Photocatalysis at the Molecule/Metal Oxide Interface Is Driven by Asymmetric Photocarrier Transfer: Ab Initio Quantum Dynamics Simulationhttp://hefei-namd.org/publication/wu-jot-acs-2025/Sun, 01 Jun 2025 00:00:00 +0000http://hefei-namd.org/publication/wu-jot-acs-2025/Ultrafast Coherent Electron Transfer through Intermolecular Quantum Well Stateshttp://hefei-namd.org/publication/li-jot-acs-2025/Sun, 01 Jun 2025 00:00:00 +0000http://hefei-namd.org/publication/li-jot-acs-2025/Picosecond Valley Manipulation in Two-Dimensional In2Se3 via Ferroelectric Switchinghttp://hefei-namd.org/publication/xia-nl-2025/Thu, 01 May 2025 00:00:00 +0000http://hefei-namd.org/publication/xia-nl-2025/Spin Valley Dynamics Entangled with Optical Fields, Phonons, and Spin-Orbit Coupling in Monolayer MoSe2http://hefei-namd.org/publication/chen-aom-2025/Sat, 01 Feb 2025 00:00:00 +0000http://hefei-namd.org/publication/chen-aom-2025/Band Gap Narrowing in Lead-Halide Perovskites by Dynamic Defect Self-Doping for Enhanced Light Absorption and Energy Upconversionhttp://hefei-namd.org/publication/shi-co-m-2025/Wed, 01 Jan 2025 00:00:00 +0000http://hefei-namd.org/publication/shi-co-m-2025/Dynamic intermolecular space for reversible CO2 capture and releasehttp://hefei-namd.org/publication/zhou-c-jo-cp-2025/Wed, 01 Jan 2025 00:00:00 +0000http://hefei-namd.org/publication/zhou-c-jo-cp-2025/Effects of Intrinsic Defects on the Carrier Lifetime in CdZnTe: Insights from Ab Initio Calculationshttp://hefei-namd.org/publication/chu-t-jo-pcl-2025/Wed, 01 Jan 2025 00:00:00 +0000http://hefei-namd.org/publication/chu-t-jo-pcl-2025/First principles study of the hot electron relaxation dynamics in rutile TiO 2http://hefei-namd.org/publication/shisspma-2025/Wed, 01 Jan 2025 00:00:00 +0000http://hefei-namd.org/publication/shisspma-2025/Prolonged hot carrier cooling induced by intra-band gaps in Dirac graphyne carbon allotropeshttp://hefei-namd.org/publication/dai-mcf-2025/Wed, 01 Jan 2025 00:00:00 +0000http://hefei-namd.org/publication/dai-mcf-2025/Ultrafast charge transfer in two-dimensional Janus heterostructures for photoconversionhttp://hefei-namd.org/publication/wang-jo-mca-2025/Wed, 01 Jan 2025 00:00:00 +0000http://hefei-namd.org/publication/wang-jo-mca-2025/Ultrafast energizing the parity-forbidden dark exciton in black phosphorushttp://hefei-namd.org/publication/shen-nc-2025/Wed, 01 Jan 2025 00:00:00 +0000http://hefei-namd.org/publication/shen-nc-2025/Interfacial Passivation of Kesterite Solar Cells for Enhanced Carrier Lifetime: Ab Initio Nonadiabatic Molecular Dynamics Studyhttp://hefei-namd.org/publication/xiang-afm-2024/Fri, 01 Nov 2024 00:00:00 +0000http://hefei-namd.org/publication/xiang-afm-2024/Mechanistic Insights into Nonadiabatic Interband Transitions on a Semiconductor Surface Induced by Hydrogen Atom Collisionshttp://hefei-namd.org/publication/zhu-ja-2024/Fri, 01 Nov 2024 00:00:00 +0000http://hefei-namd.org/publication/zhu-ja-2024/Small Polaron Dynamics in a Two-Dimensional Magnetic Materialhttp://hefei-namd.org/publication/yao-prb-2024/Thu, 01 Aug 2024 00:00:00 +0000http://hefei-namd.org/publication/yao-prb-2024/Spontaneous Polarization Dynamics in V-doped Monolayer MoS2http://hefei-namd.org/publication/xu-cmt-2024/Wed, 01 May 2024 00:00:00 +0000http://hefei-namd.org/publication/xu-cmt-2024/Photoexcitation-Induced Spin Dynamics in 1T-VSe2 Investigated by Ab Initio Nonadiabatic Molecular Dynamicshttp://hefei-namd.org/publication/chen-scm-2024/Mon, 01 Apr 2024 00:00:00 +0000http://hefei-namd.org/publication/chen-scm-2024/Real-Time emphAb Initio Investigation on Hot Electron Relaxation Dynamics in Siliconhttp://hefei-namd.org/publication/wang-t-jo-pcl-2024/Mon, 01 Apr 2024 00:00:00 +0000http://hefei-namd.org/publication/wang-t-jo-pcl-2024/Ultrafast Charge Transfer in Anisotropic Black Phosphorus/ TiS 3 Heterostructures for Photoconversionhttp://hefei-namd.org/publication/zhang-prb-2024/Thu, 01 Feb 2024 00:00:00 +0000http://hefei-namd.org/publication/zhang-prb-2024/Dtextsubscript emphztextsuperscript2 Band Links Frontier Orbitals and Charge Carrier Dynamics of Single-Atom Cocatalyst-Aided Photocatalytic Htextsubscript2 Productionhttp://hefei-namd.org/publication/fu-jot-acs-2023/Fri, 01 Dec 2023 00:00:00 +0000http://hefei-namd.org/publication/fu-jot-acs-2023/textitAb Initio Investigation on Exciton-phonon Interaction and Exciton Mobility in Black Phosphorenehttp://hefei-namd.org/publication/tian-prb-2023/Fri, 01 Dec 2023 00:00:00 +0000http://hefei-namd.org/publication/tian-prb-2023/Resonant Charge Transport Assisted by the Molecular Vibration in Single-Molecule Junction from Time-Domain textitAb Initio Nonadiabatic Molecular Dynamics Simulationshttp://hefei-namd.org/publication/tian-cpl-2023/Wed, 01 Nov 2023 00:00:00 +0000http://hefei-namd.org/publication/tian-cpl-2023/Ultrafast Many-body Bright–dark Exciton Transition in Anatase TiO$_2$http://hefei-namd.org/publication/wang-pnas-2023/Wed, 01 Nov 2023 00:00:00 +0000http://hefei-namd.org/publication/wang-pnas-2023/textitAb Initio Nonadiabatic Molecular Dynamics Study on Spin-Orbit Coupling Induced Spin Dynamics in Ferromagnetic Metalshttp://hefei-namd.org/publication/zhu-cpb-2023/Fri, 01 Sep 2023 00:00:00 +0000http://hefei-namd.org/publication/zhu-cpb-2023/Atomic-scale Manipulation of Single-polaron in A Two-dimensional Semiconductorhttp://hefei-namd.org/publication/liu-nc-2023/Thu, 01 Jun 2023 00:00:00 +0000http://hefei-namd.org/publication/liu-nc-2023/textitAb Initio Real-time Quantum Dynamics of Charge Carriers in Momentum Spacehttp://hefei-namd.org/publication/zheng-ncs-2023/Thu, 01 Jun 2023 00:00:00 +0000http://hefei-namd.org/publication/zheng-ncs-2023/Research on Quantum Proton Coupled Charge Transfer Process Based on Deep Neural Networkhttp://hefei-namd.org/publication/tu-fo-da-c-2023/Sat, 01 Apr 2023 00:00:00 +0000http://hefei-namd.org/publication/tu-fo-da-c-2023/Revealing the Polaron State at the MoS$_2$/TiO$_2$ Interfacehttp://hefei-namd.org/publication/xiang-jo-pcl-2023/Sat, 01 Apr 2023 00:00:00 +0000http://hefei-namd.org/publication/xiang-jo-pcl-2023/Engineering Exciton--Phonon Interactions for Suppressing Nonradiative Energy Loss in Energy-Transfer-Initiated Photocatalysishttp://hefei-namd.org/publication/wang-cc-2023/Sun, 01 Jan 2023 00:00:00 +0000http://hefei-namd.org/publication/wang-cc-2023/Ultrafast Spontaneous Localization of a Jahn-Teller Exciton Polaron in Two-Dimensional Semiconducting CrI$_3$ by Symmetry Breakinghttp://hefei-namd.org/publication/li-nl-2022/Tue, 01 Nov 2022 00:00:00 +0000http://hefei-namd.org/publication/li-nl-2022/Effective lifetime of Non-equilibrium Carriers in Semiconductors from Non-adiabatic Molecular Dynamics Simulationshttp://hefei-namd.org/publication/wang-ncs-2022/Mon, 01 Aug 2022 00:00:00 +0000http://hefei-namd.org/publication/wang-ncs-2022/Hydrogen-Bond Network Promotes Water Splitting on the TiO$_2$ Surfacehttp://hefei-namd.org/publication/ma-jot-acs-2022/Mon, 01 Aug 2022 00:00:00 +0000http://hefei-namd.org/publication/ma-jot-acs-2022/Improved Carrier Lifetime in BiVO$_4$ by Spin Protectionhttp://hefei-namd.org/publication/zhang-nl-2022/Mon, 01 Aug 2022 00:00:00 +0000http://hefei-namd.org/publication/zhang-nl-2022/Atom Substitution Defects of Hexagonal Boron Phosphide Suppress Charge Recombinationhttp://hefei-namd.org/publication/xu-jo-pcl-2022/Fri, 01 Jul 2022 00:00:00 +0000http://hefei-namd.org/publication/xu-jo-pcl-2022/Phonon Signatures for Polaron Formation in an Anharmonic Semiconductorhttp://hefei-namd.org/publication/wang-pot-n-ao-sot-u-so-a-2022/Fri, 01 Jul 2022 00:00:00 +0000http://hefei-namd.org/publication/wang-pot-n-ao-sot-u-so-a-2022/Enhanced Electron Transfer and Spin Flip through Spin–Orbital Couplings in Organic/Inorganic Heterojunctions: A Nonadiabatic Surface Hopping Simulationhttp://hefei-namd.org/publication/lei-jo-pcl-2022/Wed, 01 Jun 2022 00:00:00 +0000http://hefei-namd.org/publication/lei-jo-pcl-2022/High Photoreactivity on a Reconstructed Anatase TiO$_2$(001) Surface Predicted by textitAb Initio Nonadiabatic Molecular Dynamicshttp://hefei-namd.org/publication/tu-jo-pcl-2022/Wed, 01 Jun 2022 00:00:00 +0000http://hefei-namd.org/publication/tu-jo-pcl-2022/Ultrafast Charge Transfer Coupled to Quantum Proton Motion at Molecule/Metal Oxide Interfacehttp://hefei-namd.org/publication/chu-sa-2022/Wed, 01 Jun 2022 00:00:00 +0000http://hefei-namd.org/publication/chu-sa-2022/Imaging a Haber-Bosch Catalysis Precursor at the Atomic Scalehttp://hefei-namd.org/publication/zhang-crps-2022/Sun, 01 May 2022 00:00:00 +0000http://hefei-namd.org/publication/zhang-crps-2022/Melamine Self-assembly and Dehydrogenation on Ag(111) Studied by Tip-enhanced Raman Spectroscopyhttp://hefei-namd.org/publication/zhang-jo-cp-2022/Sun, 01 May 2022 00:00:00 +0000http://hefei-namd.org/publication/zhang-jo-cp-2022/Excited electron and Spin Dynamics in Topological Insulator: A Perspective from textitab initio Non-adiabatic Molecular Dynamicshttp://hefei-namd.org/publication/zhao-fr-2022/Tue, 01 Mar 2022 00:00:00 +0000http://hefei-namd.org/publication/zhao-fr-2022/Spin-orbit Coupling Induced Demagnetization in Ni: textitAb Initio Nonadiabatic Molecular Dynamics Perspectivehttp://hefei-namd.org/publication/zheng-prb-2022/Tue, 01 Feb 2022 00:00:00 +0000http://hefei-namd.org/publication/zheng-prb-2022/Controlling the Nucleation and Growth of Ultrasmall Metal Nanoclusters with MoS$_2$ Grain Boundarieshttp://hefei-namd.org/publication/shi-n-2022/Sat, 01 Jan 2022 00:00:00 +0000http://hefei-namd.org/publication/shi-n-2022/Effects of Oxygen Vacancies on the Photoexcited Carrier Lifetime in Rutile TiO$_2$http://hefei-namd.org/publication/zhang-pccp-2022/Sat, 01 Jan 2022 00:00:00 +0000http://hefei-namd.org/publication/zhang-pccp-2022/Vibrational Property of $α$-Borophene Determined by Tip-Enhanced Raman Spectroscopyhttp://hefei-namd.org/publication/zhang-m-2022/Sat, 01 Jan 2022 00:00:00 +0000http://hefei-namd.org/publication/zhang-m-2022/Bidirectional and Reversible Tuning of the Interlayer Spacing of Two-dimensional Materialshttp://hefei-namd.org/publication/ding-nc-2021/Wed, 01 Dec 2021 00:00:00 +0000http://hefei-namd.org/publication/ding-nc-2021/Polymerized Hybrid Perovskites with Enhanced Stability, Flexibility, and Lattice Rigidityhttp://hefei-namd.org/publication/chen-am-2021/Wed, 01 Dec 2021 00:00:00 +0000http://hefei-namd.org/publication/chen-am-2021/Tuning the Lifetime of Photoexcited Small Polarons on Rutile TiO$_2$ Surface via Molecular Adsorptionhttp://hefei-namd.org/publication/gao-jo-pcc-2021/Wed, 01 Dec 2021 00:00:00 +0000http://hefei-namd.org/publication/gao-jo-pcc-2021/Phonon–phonon Interaction Assisted Electron–hole Recombination in WSe$_2$/hBN van der Waals Heterostructurehttp://hefei-namd.org/publication/feng-jo-ap-2021/Mon, 01 Nov 2021 00:00:00 +0000http://hefei-namd.org/publication/feng-jo-ap-2021/Time- and Momentum-resolved Image-potential States of 2H-MoS$_2$ Surfacehttp://hefei-namd.org/publication/liu-pccp-2021/Mon, 01 Nov 2021 00:00:00 +0000http://hefei-namd.org/publication/liu-pccp-2021/Ultrafast Ferroelectric Ordering on the Surface of a Topological Semimetal MoTe$_2$http://hefei-namd.org/publication/dai-nl-2021/Mon, 01 Nov 2021 00:00:00 +0000http://hefei-namd.org/publication/dai-nl-2021/Investigation of textitab initio Nonadiabatic Molecular Dynamics of Excited Carriers in Condensed Matter Systemshttp://hefei-namd.org/publication/zheng-aps-2021/Wed, 01 Sep 2021 00:00:00 +0000http://hefei-namd.org/publication/zheng-aps-2021/Patterning of Transition Metal Dichalcogenides Catalyzed by Surface Plasmons with Atomic Precisionhttp://hefei-namd.org/publication/zhou-c-2021/Thu, 01 Apr 2021 00:00:00 +0000http://hefei-namd.org/publication/zhou-c-2021/Strong Modulation of Band Gap, Carrier Mobility and Lifetime in Two-Dimensional Black Phosphorene through Acoustic Phonon Excitationhttp://hefei-namd.org/publication/guo-jo-pcl-2021/Thu, 01 Apr 2021 00:00:00 +0000http://hefei-namd.org/publication/guo-jo-pcl-2021/Real-Time GW-BSE Investigations on Spin-Valley Exciton Dynamics in Monolayer Transition Metal Dichalcogenidehttp://hefei-namd.org/publication/jiang-sa-2021/Mon, 01 Mar 2021 00:00:00 +0000http://hefei-namd.org/publication/jiang-sa-2021/Dynamics of Photoexcited Small Polarons in Transition-Metal Oxideshttp://hefei-namd.org/publication/zhang-jo-pcl-2021/Mon, 01 Feb 2021 00:00:00 +0000http://hefei-namd.org/publication/zhang-jo-pcl-2021/Stronger Interlayer Interactions Contribute to Faster Hot Carrier Cooling of Bilayer Graphene under Pressurehttp://hefei-namd.org/publication/ni-prl-2021/Fri, 01 Jan 2021 00:00:00 +0000http://hefei-namd.org/publication/ni-prl-2021/Interfacial Hydrogen-Bonding Dynamics in Surface-facilitated Dehydrogenation of Water on TiO$_2$(110)http://hefei-namd.org/publication/tan-jot-acs-2020/Tue, 01 Dec 2020 00:00:00 +0000http://hefei-namd.org/publication/tan-jot-acs-2020/Accurate Computation of Nonadiabatic Coupling With Projector Augmented-Wave Pseudopotentialshttp://hefei-namd.org/publication/chu-jo-pcl-2020/Sun, 01 Nov 2020 00:00:00 +0000http://hefei-namd.org/publication/chu-jo-pcl-2020/Interfacial Polarons in van der Waals Heterojunction of Monolayer SnSe$_2$ on SrTiO$_3$(001)http://hefei-namd.org/publication/mao-nl-2020/Sun, 01 Nov 2020 00:00:00 +0000http://hefei-namd.org/publication/mao-nl-2020/Interlayer Polarization Explains Slow Charge Recombination in Two-Dimensional Halide Perovskites by Nonadiabatic Molecular Dynamics Simulationhttp://hefei-namd.org/publication/su-jo-pcl-2020/Thu, 01 Oct 2020 00:00:00 +0000http://hefei-namd.org/publication/su-jo-pcl-2020/Theoretical Calculation of Hydrogen Generation and Delivery via Photocatalytic Water Splitting in Boron-Carbon-Nitride Nanotube/Metal Cluster Hybridhttp://hefei-namd.org/publication/huang-aa-ma-i-2020/Thu, 01 Oct 2020 00:00:00 +0000http://hefei-namd.org/publication/huang-aa-ma-i-2020/Halogen Modified Two-Dimensional Covalent Triazine Frameworks as Visible-light Driven Photocatalysts for Overall Water Splittinghttp://hefei-namd.org/publication/fu-scc-2020/Mon, 01 Jun 2020 00:00:00 +0000http://hefei-namd.org/publication/fu-scc-2020/Harnessing Hot Phonon Bottleneck in Metal Halide Perovskite Nanocrystals via Interfacial Electron-Phonon Couplinghttp://hefei-namd.org/publication/nie-nl-2020/Mon, 01 Jun 2020 00:00:00 +0000http://hefei-namd.org/publication/nie-nl-2020/Interaction of CO and O$_2$ with Supported Pt Single-Atoms on TiO$_2$(110)http://hefei-namd.org/publication/dong-c-jo-cp-2020/Mon, 01 Jun 2020 00:00:00 +0000http://hefei-namd.org/publication/dong-c-jo-cp-2020/Tuning the Carrier Lifetime in Black Phosphorene Through Family Atom Dopinghttp://hefei-namd.org/publication/guo-jo-pcl-2020/Fri, 01 May 2020 00:00:00 +0000http://hefei-namd.org/publication/guo-jo-pcl-2020/Ultrafast Control of Excitonic Rashba Fine Structure by Phonon Coherence in the Metal Halide Perovskite CH$_3$NH$_3$PbI$_3$http://hefei-namd.org/publication/liu-prl-2020/Wed, 01 Apr 2020 00:00:00 +0000http://hefei-namd.org/publication/liu-prl-2020/Low-Frequency Lattice Phonons in Halide Perovskites Explain High Defect Tolerance Toward Electron-Hole Recombinationhttp://hefei-namd.org/publication/chu-sa-2020/Sat, 01 Feb 2020 00:00:00 +0000http://hefei-namd.org/publication/chu-sa-2020/CO$_2$ Photoreduction on Metal Oxide Surface is Driven by Transient Capture of Hot Electrons: textitAb Initio Quantum Dynamics Simulationhttp://hefei-namd.org/publication/chu-jot-acs-2020/Wed, 01 Jan 2020 00:00:00 +0000http://hefei-namd.org/publication/chu-jot-acs-2020/Dual Passivation of Perovskite Defects for Light-Emitting Diodes with External Quantum Efficiency Exceeding 20%http://hefei-namd.org/publication/fang-afm-2020/Wed, 01 Jan 2020 00:00:00 +0000http://hefei-namd.org/publication/fang-afm-2020/Iodine and Sulfur Vacancy Cooperation Promotes Ultrafast Charge Extraction at MAPbI$_3$ /MoS$_2$ Interfacehttp://hefei-namd.org/publication/shi-ael-2020/Wed, 01 Jan 2020 00:00:00 +0000http://hefei-namd.org/publication/shi-ael-2020/Soft Lattice and Defect Covalency Rationalize Tolerance of $β$-CsPbI$_3$ Perovskite Solar Cells to Native Defectshttp://hefei-namd.org/publication/chu-acie-2020/Wed, 01 Jan 2020 00:00:00 +0000http://hefei-namd.org/publication/chu-acie-2020/Tensile Strain-Controlled Photogenerated Carrier Dynamics at the van der Waals Heterostructure Interfacehttp://hefei-namd.org/publication/tian-jo-pcl-2020/Wed, 01 Jan 2020 00:00:00 +0000http://hefei-namd.org/publication/tian-jo-pcl-2020/Dynamics of Single-Molecule Dissociation by Selective Excitation of Molecular Phononshttp://hefei-namd.org/publication/chen-prl-2019/Sun, 01 Dec 2019 00:00:00 +0000http://hefei-namd.org/publication/chen-prl-2019/Diabatic Hamiltonian Construction in van der Waals Heterostructure Complexeshttp://hefei-namd.org/publication/xie-jo-mca-2019/Fri, 01 Nov 2019 00:00:00 +0000http://hefei-namd.org/publication/xie-jo-mca-2019/Suppression of Electron-Hole Recombination by Intrinsic Defects in 2D Monoelemental Materialhttp://hefei-namd.org/publication/zhang-jo-pcl-2019-b/Sun, 01 Sep 2019 00:00:00 +0000http://hefei-namd.org/publication/zhang-jo-pcl-2019-b/Tailoring Exciton Dynamics of Monolayer Transition Metal Dichalcogenides by Interfacial Electron-Phonon Couplinghttp://hefei-namd.org/publication/nie-cp-2019/Sun, 01 Sep 2019 00:00:00 +0000http://hefei-namd.org/publication/nie-cp-2019/Ultrafast Electron Transfer Dynamics in Lateral Transition-Metal Dichalcogenide Heterostructureshttp://hefei-namd.org/publication/zheng-es-2019/Sun, 01 Sep 2019 00:00:00 +0000http://hefei-namd.org/publication/zheng-es-2019/Physically Close yet Chemically Separate Reduction and Oxidation Sites in Double-Walled Nanotubes for Photocatalytic Hydrogen Generationhttp://hefei-namd.org/publication/yang-jo-pcl-2019/Mon, 01 Jul 2019 00:00:00 +0000http://hefei-namd.org/publication/yang-jo-pcl-2019/Photogenerated Carrier Dynamics at the Anatase/Rutile TiO$_2$ Interfacehttp://hefei-namd.org/publication/wang-prb-2019/Mon, 01 Apr 2019 00:00:00 +0000http://hefei-namd.org/publication/wang-prb-2019/Ab Initio Nonadiabatic Molecular Dynamics Investigations on the Excited Carriers in Condensed Matter Systemshttp://hefei-namd.org/publication/zheng-wircms-2019/Fri, 01 Mar 2019 00:00:00 +0000http://hefei-namd.org/publication/zheng-wircms-2019/$K$ Atom Promotion of O$_2$ Chemisorption on Au(111) Surfacehttp://hefei-namd.org/publication/ren-jot-acs-2019/Tue, 01 Jan 2019 00:00:00 +0000http://hefei-namd.org/publication/ren-jot-acs-2019/Highly Dispersive Nearly Free Electron Bands at a 2D-Assembled C$_60$ Monolayerhttp://hefei-namd.org/publication/shibuta-jo-pcc-2019/Tue, 01 Jan 2019 00:00:00 +0000http://hefei-namd.org/publication/shibuta-jo-pcc-2019/Highly Efficient Photogenerated Electron Transfer at A Black Phosphorus/Indium Selenide Heterostructure Interface From Ultrafast Dynamicshttp://hefei-namd.org/publication/niu-jo-mcc-2019/Tue, 01 Jan 2019 00:00:00 +0000http://hefei-namd.org/publication/niu-jo-mcc-2019/Isolating Hydrogen from Oxygen in Photocatalytic Water Splitting with a Carbon-quantum-dot/Carbon-nitride hybridhttp://hefei-namd.org/publication/wang-jo-mca-2019/Tue, 01 Jan 2019 00:00:00 +0000http://hefei-namd.org/publication/wang-jo-mca-2019/Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain textitAb Initio Analysishttp://hefei-namd.org/publication/zhang-jo-pcl-2019/Tue, 01 Jan 2019 00:00:00 +0000http://hefei-namd.org/publication/zhang-jo-pcl-2019/Suppression and Reversion of Light-Induced Phase Separation in Mixed-Halide Perovskites by Oxygen Passivationhttp://hefei-namd.org/publication/fan-ael-2019/Tue, 01 Jan 2019 00:00:00 +0000http://hefei-namd.org/publication/fan-ael-2019/Ultrafast Dynamics of Solvated Electrons at Anatase TiO$_2$/H$_2$O Interfacehttp://hefei-namd.org/publication/sun-jo-pcm-2019/Tue, 01 Jan 2019 00:00:00 +0000http://hefei-namd.org/publication/sun-jo-pcm-2019/Ultrafast Self-trapping of Photoexcited Carriers Sets the Upper Limit on Antimony Trisulfide Photovoltaic Deviceshttp://hefei-namd.org/publication/yang-nc-2019/Tue, 01 Jan 2019 00:00:00 +0000http://hefei-namd.org/publication/yang-nc-2019/Visualizing Elementary Reactions of Methanol by Electrons and Holes on TiO$_2$(110) Surfacehttp://hefei-namd.org/publication/tan-jo-pcc-2018/Thu, 01 Nov 2018 00:00:00 +0000http://hefei-namd.org/publication/tan-jo-pcc-2018/Direct Z-Scheme Water Splitting Photocatalyst Based on Two-dimensional van der Waals Heterostructureshttp://hefei-namd.org/publication/zhang-jo-pcl-2018/Sat, 01 Sep 2018 00:00:00 +0000http://hefei-namd.org/publication/zhang-jo-pcl-2018/Photo-oxidative Degradation and Protection Mechanism of Black Phosphorus: Insights from Ultrafast Dynamicshttp://hefei-namd.org/publication/niu-jo-pcl-2018/Sat, 01 Sep 2018 00:00:00 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Rutile TiO$_2$(110) Surfacehttp://hefei-namd.org/publication/feng-jo-pcc-2016/Fri, 01 Jan 2016 00:00:00 +0000http://hefei-namd.org/publication/feng-jo-pcc-2016/Formaldehyde Adsorption and Decomposition on Rutile(110): A First-principles Studyhttp://hefei-namd.org/publication/liu-ss-2016/Fri, 01 Jan 2016 00:00:00 +0000http://hefei-namd.org/publication/liu-ss-2016/Half-metallicity in 2D Organometallic Honeycomb Frameworkshttp://hefei-namd.org/publication/sun-jo-pcm-2016/Fri, 01 Jan 2016 00:00:00 +0000http://hefei-namd.org/publication/sun-jo-pcm-2016/Nano-scale Polar-nonpolar Oxide Heterostructures for Photocatalysishttp://hefei-namd.org/publication/guo-n-2016/Fri, 01 Jan 2016 00:00:00 +0000http://hefei-namd.org/publication/guo-n-2016/New Family of Dirac and Weyl Semimetals in $X$AuTe ($X$ = Na, K, Rb) Ternary Honeycomb Compoundshttp://hefei-namd.org/publication/sun-scp-ma-a-2016/Fri, 01 Jan 2016 00:00:00 +0000http://hefei-namd.org/publication/sun-scp-ma-a-2016/The Nanoparticle Size Effect in Graphene Cutting: A ``Pac-Man'' Mechanismhttp://hefei-namd.org/publication/qiu-acie-2016/Fri, 01 Jan 2016 00:00:00 +0000http://hefei-namd.org/publication/qiu-acie-2016/Time-resolved Photoemission Study of the Electronic Structure and Dynamics of Chemisorbed Alkali Atoms on Ru(0001)http://hefei-namd.org/publication/zhang-prb-2016/Fri, 01 Jan 2016 00:00:00 +0000http://hefei-namd.org/publication/zhang-prb-2016/Tunability of the Two-dimensional Electron Gas at the LaAlO$_3$/SrTiO$_3$ Interface by Strain-induced Ferroelectricityhttp://hefei-namd.org/publication/guo-pccp-2016/Fri, 01 Jan 2016 00:00:00 +0000http://hefei-namd.org/publication/guo-pccp-2016/Cooperative Chemisorption-Induced Physisorption of CO$_2$ Molecules by Metal-Organic Chainshttp://hefei-namd.org/publication/feng-an-2015/Tue, 01 Dec 2015 00:00:00 +0000http://hefei-namd.org/publication/feng-an-2015/Oxidation of Anatase TiO$_2$(001) (1$times$4) Surfacehttp://hefei-namd.org/publication/chen-c-jo-cp-2015/Tue, 01 Dec 2015 00:00:00 +0000http://hefei-namd.org/publication/chen-c-jo-cp-2015/Octahedral Pd@Pt$_1.8$Ni Core-shell Nanocrystals with Ultrathin PtNi Alloy Shells as Active Catalysts for Oxygen Reduction Reactionhttp://hefei-namd.org/publication/zhao-jot-acs-2015/Sun, 01 Mar 2015 00:00:00 +0000http://hefei-namd.org/publication/zhao-jot-acs-2015/Tribromobenzene on Cu(111): Temperature-dependent Formation of Halogen-bonded, Organometallic, and Covalent Nanostructureshttp://hefei-namd.org/publication/fan-jo-cp-2015/Sun, 01 Mar 2015 00:00:00 +0000http://hefei-namd.org/publication/fan-jo-cp-2015/Comparing Quasiparticle H$_2$O Level Alignment on Anatase and Rutile TiO$_2$http://hefei-namd.org/publication/sun-ac-2015/Thu, 01 Jan 2015 00:00:00 +0000http://hefei-namd.org/publication/sun-ac-2015/Computational Investigation of Acene-modified Zinc-porphyrin Based Sensitizers for Dye-sensitized Solar Cellshttp://hefei-namd.org/publication/liu-jo-pcc-2015/Thu, 01 Jan 2015 00:00:00 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+0000http://hefei-namd.org/publication/argondizzo-prb-2015/Ultrathin 2D Nanolayer of RuO$_2$ Effectively Enhances Charge Separation in the Photochemical Processes of TiO$_2$http://hefei-namd.org/publication/xiang-s-2015/Thu, 01 Jan 2015 00:00:00 +0000http://hefei-namd.org/publication/xiang-s-2015/Nonnuclear Nearly Free Electron Conduction Channels Induced by Doping Charge in Nanotube-Molecular Sheet Compositeshttp://hefei-namd.org/publication/zhao-jo-pca-2014/Mon, 01 Sep 2014 00:00:00 +0000http://hefei-namd.org/publication/zhao-jo-pca-2014/First-principles Study of Fluorine Substitution on Two-dimensional Germananehttp://hefei-namd.org/publication/hu-jo-pcm-2014/Fri, 01 Aug 2014 00:00:00 +0000http://hefei-namd.org/publication/hu-jo-pcm-2014/Non-nuclear Electron Transport Channels in Hollow Moleculeshttp://hefei-namd.org/publication/zhao-prb-2014/Fri, 01 Aug 2014 00:00:00 +0000http://hefei-namd.org/publication/zhao-prb-2014/Self-catalyzed Carbon Dioxide Adsorption by Metal-organic 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Aug 2013 00:00:00 +0000http://hefei-namd.org/publication/feng-prb-2013/Giant Photovoltaic Effects Driven by Residual Polar Field within Unit-cell-scale LaAlO$_3$ Films on SrTiO$_3$http://hefei-namd.org/publication/liang-sr-2013/Tue, 01 Jan 2013 00:00:00 +0000http://hefei-namd.org/publication/liang-sr-2013/Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO$_2$(110)http://hefei-namd.org/publication/migani-jot-acs-2013/Tue, 01 Jan 2013 00:00:00 +0000http://hefei-namd.org/publication/migani-jot-acs-2013/Role of Point Defects on the Reactivity of Reconstructed Anatase Titanium Dioxide(001) Surfacehttp://hefei-namd.org/publication/wang-nc-2013/Tue, 01 Jan 2013 00:00:00 +0000http://hefei-namd.org/publication/wang-nc-2013/Semihydrogenated BN Sheet: A Promising Visible-light Driven Photocatalyst for Water Splittinghttp://hefei-namd.org/publication/li-sr-2013/Tue, 01 Jan 2013 00:00:00 +0000http://hefei-namd.org/publication/li-sr-2013/Band Formation in a Molecular Quantum 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00:00:00 +0000http://hefei-namd.org/publication/chiodo-prb-2010/Superatom Orbitals of Sc$_3$N@C$_80$ and Their Intermolecular Hybridization on Cu(110)-(2$times$1)-O Surfacehttp://hefei-namd.org/publication/huang-prb-2010/Fri, 01 Jan 2010 00:00:00 +0000http://hefei-namd.org/publication/huang-prb-2010/The Electronic Structure of Oxygen Atom Vacancy and Hydroxyl Impurity Defects on Titanium Dioxide (110) Surfacehttp://hefei-namd.org/publication/minato-jo-cp-2009/Thu, 01 Jan 2009 00:00:00 +0000http://hefei-namd.org/publication/minato-jo-cp-2009/The Superatom States of Fullerenes and Their Hybridization into the Nearly Free Electron Bands of Fulleriteshttp://hefei-namd.org/publication/zhao-an-2009/Thu, 01 Jan 2009 00:00:00 +0000http://hefei-namd.org/publication/zhao-an-2009/Theoretical Study of the Molecular and Electronic Structure of Methanol on a TiO$_2$(110) Surfacehttp://hefei-namd.org/publication/zhao-prb-2009/Thu, 01 Jan 2009 00:00:00 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Photoemissionhttp://hefei-namd.org/publication/winkelmann-prb-2007/Mon, 01 Jan 2007 00:00:00 +0000http://hefei-namd.org/publication/winkelmann-prb-2007/Solvated Electrons on Metal Oxide Surfaceshttp://hefei-namd.org/publication/zhao-cr-2006/Sun, 01 Oct 2006 00:00:00 +0000http://hefei-namd.org/publication/zhao-cr-2006/Ultrafast proton-coupled electron transfer in heterogenous photocatalysishttp://hefei-namd.org/publication/zhao-p-co-ia-nv-2006/Tue, 01 Aug 2006 00:00:00 +0000http://hefei-namd.org/publication/zhao-p-co-ia-nv-2006/Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO$_2$(110)http://hefei-namd.org/publication/zhao-prb-2006/Mon, 01 May 2006 00:00:00 +0000http://hefei-namd.org/publication/zhao-prb-2006/Ultrafast Interfacial Proton-coupled Electron Transferhttp://hefei-namd.org/publication/li-s-2006/Wed, 01 Mar 2006 00:00:00 +0000http://hefei-namd.org/publication/li-s-2006/Single-electron Tunneling Spectroscopy of Single C$_60$ in Double-barrier Tunnel 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Metallofullerenehttp://hefei-namd.org/publication/wang-prl-2003/Wed, 01 Oct 2003 00:00:00 +0000http://hefei-namd.org/publication/wang-prl-2003/Electronic transport properties of single fullerene moleculeshttp://hefei-namd.org/publication/zhao-n-2003/Tue, 01 Apr 2003 00:00:00 +0000http://hefei-namd.org/publication/zhao-n-2003/Theoretical Study of Small Two-dimensional Gold Clustershttp://hefei-namd.org/publication/zhao-prb-2003/Sat, 01 Feb 2003 00:00:00 +0000http://hefei-namd.org/publication/zhao-prb-2003/