李震宇

2026

Ni1-MoS2单原子催化剂用于CO2加氢制甲醇的优越性:密度泛函理论与微观动力学研究（英文）

Chinese Journal of Catalysis

2026

Perturbative Variational Quantum Eigensolver via Reduced Density Matrices

The Journal of Physical Chemistry A

DOI

2026

A Fully GPU-Accelerated Framework for High-Performance Configuration Interaction Selection with Neural Network Quantum States

ACM International Symposium on High-Performance Parallel and Distributed Computing (HPDC)

DOI

2026

Quantum Landscape of Precision Chemistry

Precision Chemistry

DOI

2026

Valence‐Dependent Overscreening and Charging Pathways in Aqueous Electric Double Layers

Small Structures

DOI

2026

Accurate Vibrational Frequency Calculations for Quantum Computing via an Analytic Second-Order Energy Derivative Framework

Journal of Chemical Theory and Computation

DOI

2025

Is Iodine Interstitial a Recombination Center in FAPbI 3 ? Effects of Temperature Revisited

Precision Chemistry

DOI

2025

Hamiltonian-Guided Autoregressive Selected-Configuration Interaction Achieves Chemical Accuracy in Strongly Correlated Systems

Journal of Chemical Theory and Computation

DOI

2025

Accurate Chemical Reaction Modeling on a Noisy Intermediate-Scale Quantum Computer with an Active Space-Based Workflow

The Journal of Physical Chemistry Letters

DOI

2025

Nonmonomer Evaporation from Molecular Clusters at Low Temperature via a Ring-Reconstruction Mechanism

Journal of Chemical Theory and Computation

DOI

2025

Engineering Bifunctional Oxygen Electrocatalysts in 2D Conjugated Metal–Organic Frameworks: Theoretical Perspectives on Metal–Ligand Synergistic Effects

The Journal of Physical Chemistry Letters

DOI

2025

Adaptive Variational Quantum Simulations of Periodic Materials Using Qubit-Encoded Wave Functions

Journal of Chemical Theory and Computation

DOI

2025

Circuit-Efficient Qubit Excitation-Based Variational Quantum Eigensolver

Journal of Chemical Theory and Computation

DOI

2024

生物大分子的量子计算模拟:并行量子算法的初步探索（英文）

Science Bulletin

2024

PauliForest: Connectivity-Aware Synthesis and Pauli-Oriented Qubit Mapping for Near-Term Quantum Simulation

IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems

DOI

2024

Artificial-Intelligence Driven Precision Chemistry

Precision Chemistry

DOI

2024

Arsenene/Ti 2 CO 2 Heterojunction as a Promising Z‐Scheme Photocatalyst for Overall Water Splitting

Advanced Functional Materials

DOI

2023

Accurate and efficient calculations of Hellmann-Feynman forces for quantum computation.

Journal of Chemical Physics

DOI

2023

Increasing the Efficiency of Photocatalytic Water Splitting via Introducing Intermediate Bands.

Journal of Physical Chemistry Letters

DOI

2023

Multiscale quantum algorithms for quantum chemistry

Chemical Science

DOI

2023

Quantum Circuit Matrix Product State Ansatz for Large-Scale Simulations of Molecules.

Journal of Chemical Theory and Computation

DOI

2023

Near-Neighbor Electron Orbital Coupling Effect of Single-Atomic-Layer Au Cluster Intercalated Bilayer 2H-TaS2 for Surface Enhanced Raman Scattering Sensing.

Journal of Physical Chemistry Letters

DOI

2023

Quantum Neural Network Inspired Hardware Adaptable Ansatz for Efficient Quantum Simulation of Chemical Systems.

Journal of Chemical Theory and Computation

DOI

2023

Adsorption‐Assisted Redox Center in Porous Organic Frameworks for Boosting Lithium Storage

ChemSusChem

DOI

2023

Constructing Flexible Film Electrode with Porous Layered Structure by MXene/SWCNTs/PANI Ternary Composite for Efficient Low‐Grade Thermal Energy Harvest

Advanced Functional Materials

DOI

2022

基于神经网络势与增强采样的气相水团簇成核过程研究

《化学学报》

2022

量子平方：一个聚焦于量子化学模拟的量子计算平台（英文）

《中国科学技术大学学报》

2022

Improving the Nitrogen Reduction Reaction Performance of MoS2 via a Synergetic Effect: A Density Functional Theory Study

Journal of Physical Chemistry C

DOI

2022

Ni-Based Janus Pentagonal Monolayers as Promising Water-Splitting Photocatalysts

Journal of Physical Chemistry C

DOI

2022

Exploring Accurate Potential Energy Surfaces via Integrating Variational Quantum Eigensolver with Machine Learning.

Journal of Physical Chemistry Letters

DOI

2022

The Important Role of Optical Absorption in Determining the Efficiency of Intermediate Band Solar Cells and a Design Principle for Perovskite Doping.

Journal of Physical Chemistry Letters

DOI

2022

Nature of well-defined conductance of amine anchored molecular junctions

2022

Quantum algorithms for electronic structures: basis sets and boundary conditions.

Chemical Society Reviews

DOI

2022

Divide-and-conquer variational quantum algorithms for large-scale electronic structure simulations

2022

Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories.

Journal of Chemical Theory and Computation

DOI

2022

Nucleation of Water Clusters in Gas Phase: A Computational Study Based on Neural Network Potential and Enhanced Sampling※

Acta Chimica Sinica

DOI

2022

Schottky and Ohmic Contacts at α-Tellurene/2D Metal Interfaces

ACS Applied Electronic Materials

DOI

2022

Q2Chemistry: A quantum computation platform for quantum chemistry

JUSTC

DOI

2022

Unveiling the Atomic Structure and Growth Dynamics of One-Dimensional Water on ZnO(10-10).

Journal of Physical Chemistry Letters

DOI

2021

金刚石纳米线氮空位色心的表面与尺寸效应（英文）

《高等学校化学学报》

2021

Promoted H2 splitting on ZnO by pre-adsorbed formic acid

Journal of Catalysis

DOI

2020

Structure of Blue Phosphorus Grown on Au(111) Surface Revisited

DOI

2020

Dissociative adsorption and linear organization of formic acid on ZnO(1 0 −1 0) surface

Journal of Catalysis

DOI

2020

Descriptor-Based Design Principle for Two-Dimensional Single-Atom Catalysts: Carbon Dioxide Electroreduction

The Journal of Physical Chemistry Letters

DOI

2020

Half-filled intermediate bands in doped inorganic perovskites for solar cells

Physical Chemistry Chemical Physics

DOI

2020

Intrinsic ultra-wide completely spin-polarized state realized in a new CrO 2 monolayer

Physical Chemistry Chemical Physics

DOI

2020

Intrinsic ferromagnetic semiconductivity realized in a new MoS 2 monolayer

Physical Chemistry Chemical Physics

DOI

2019

Theoretical Insights into Li-Ion Transport in LiTa2PO8

Journal of Physical Chemistry C

DOI

2019

Rh Doping in Pd Nanocubes Optimizes the Adsorption of 3‐Nitrostyrene towards Selective Hydrogenation of Vinyl Group

ChemCatChem

DOI

2018

采用优化的DFTB参数对铜(111)表面碳二聚化的分子动力学研究（英文）

《物理化学学报》

2018

Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures

Frontiers of Physics

DOI

2018

Electron-phonon interaction in a Ca2N monolayer: Intrinsic mobility of electrene

Physical review B

DOI

2018

Adsorption and Diffusion of CO on Clean and CO2-Precovered ZnO(1010)

The Journal of Physical Chemistry C

DOI

2018

Ion Conductivity Enhancement in Anti‐Spinel Li3OBr with Intrinsic Vacancies

Advanced Theory and Simulations

DOI

2018

Obtaining Intrinsically Occupied Free-Space Superatom States in an Encapsulated Ca2N Nanotube

ACS Omega

DOI

2018

Atomically thin semiconducting penta-PdP 2 and PdAs 2 with ultrahigh carrier mobility

Journal of Materials Chemistry C

DOI

2018

Growth of boron nitride nanotubes from magnesium diboride catalysts

Nanoscale

DOI

2017

Dominant Kinetic Pathways of Graphene Growth in Chemical Vapor Deposition: The Role of Hydrogen

The Journal of Physical Chemistry C

DOI

2017

基于全氟酞菁铜和碗烯双分子体系在银和石墨表面自组装行为的低温扫描隧道显微镜研究（英文）

《物理化学学报》

2017

Phosphorus Nanostripe Arrays on Cu(110): A Case Study to Understand the Substrate Effect on the Phosphorus thin Film Growth

Advanced Materials Interfaces

DOI

2017

Thickness-Dependent Adsorption of Melamine on Cu/Au(111) Films

The Journal of Physical Chemistry C

DOI

2017

Reversible switching of the spin state in a manganese phthalocyanine molecule by atomic nitrogen

Physical Chemistry Chemical Physics

DOI

2016

Water on Silicene: Hydrogen Bond Autocatalysis Induced Physisorption-Chemisorption-Dissociation Transition

2016

Electronic and transport properties of graphene with grain boundaries

DOI

2016

Distinct molecule adsorption behaviors on warped nanographene C80H30: A theoretical study

DOI

2015

基于计算谱学的纳米材料结构表征及其在石墨烯氧化物中的应用（英文）

《高等学校化学学报》

2015

Effects of Carbide Formation in Graphene Growth

Chinese Journal of Chemical Physics

DOI

2015

Gas-phase dynamics in graphene growth by chemical vapour deposition

Physical Chemistry Chemical Physics

DOI

2014

Atomistic Processes in Self-Assembly of Millimeter-Sized Conducting Graphenne on Cu(111)

2014

Density Functional Study of Nonlinear Optical Properties of Grossly Warped Nanographene C80H30

DOI

2014

Methanol-Selective Oxidation Pathways on Au Surfaces: A First-Principles Study

DOI

2014

HONPAS : A linear scaling open‐source solution for large system simulations

International Journal of Quantum Chemistry

DOI

2014

Graphene Growth: Mechanisms of Graphene Growth on Metal Surfaces: Theoretical Perspectives (Small 11/2014)

Small

DOI

2014

Mechanisms of Graphene Growth on Metal Surfaces: Theoretical Perspectives

Small

DOI

2014

A first-principles study of gas adsorption on germanene

Physical Chemistry Chemical Physics

DOI

2014

Remarkable chemical adsorption of manganese-doped titanate for direct carbon dioxide electrolysis

Journal of Materials Chemistry A

DOI

2013

Orientation-sensitive nonlinear growth of graphene: An epitaxial growth mechanism determined by geometry

DOI

2013

Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite

The Journal of Chemical Physics

DOI

2013

Diamond as an inert substrate of graphene

The Journal of Chemical Physics

DOI

2013

Nondecaying long range effect of surface decoration on the charge state of NV center in diamond

The Journal of Chemical Physics

DOI

2012

Graphene Thickness Control via Gas-Phase Dynamics in Chemical Vapor Deposition

DOI

2011

Graphene Growth on Cu Surface: A Theoretical Study

2011

Ordered Semiconducting Nitrogen-Graphene Alloys

DOI

2011

Graphene Nanoribbons: Geometric, Electronic, and Magnetic Properties

DOI

2011

Density functional predictions of new silicon allotropes: Electronic properties and potential applications to Li-battery anode materials

DOI

2011

Structure of Graphene Oxide: Thermodynamics versus Kinetics

DOI

2011

Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening

The Journal of Chemical Physics

DOI

2010

Electron-phonon Coupling in Gallium-Doped Germanium

DOI

2010

Nearly Free Electron State in Graphane Nanoribbon Superlattice

DOI

2010

First-principle investigation of the electronic and magnetic properties of PbMn(SO4)2

Frontiers of Physics

DOI

2010

Boron K4 crystal: a stable chiral three-dimensional sp2 network

Physical Chemistry Chemical Physics

DOI

2009

Rectifying effect in polar conjugated molecular junctions: a first-principles study.

Journal of Nanoscience and Nanotechnology

DOI

2009

Density functional study on mechanism of CO oxidation with activated water on O/Au (111) surface

DOI

2009

Electron Transport in Butane Molecular Wires with Different Anchoring Groups Containing N, S, and P: A First Principles Study

DOI

2009

Electronic Structure Engineering via On-Plane Chemical Functionalization: A Comparison Study on Two-Dimensional Polysilane and Graphane

DOI

2009

First Principles Study on the Geometric and Electronic Structures of the FeO/Pt(111) Surface

DOI

2009

A first-principles study on the electronic structure of one-dimensional [TM(Bz)]∞ polymer (TM= Y, Zr, Nb, Mo, and Tc)

《物理学前沿：英文版》

DOI

2008

Protonation effects on electron transport through diblock molecular junctions: A theoretical study

DOI

2008

First Principles Study on FeAs Single Layers

DOI

2008

Magnetism in Graphene Systems

DOI

2008

Oxygen adsorption on Zr(0001) surfaces : Density functional calculations and a multiple-layer adsorption model

DOI

2008

The doping effects on the geometric and electronic properties of a single FeAs layer: A first-principles study

2008

A first principles study on the electronic and magnetic properties of Ba$_{1-x}$K$_x$Fe$_2$As$_2$

2008

Detecting a Molecule-Surface Hybrid State by an Fe-Coated Tip with a Non-s-Like Orbital

DOI

2008

A first-principles study of NO adsorption and oxidation on Au(111) surface

The Journal of Chemical Physics

DOI

2008

Electronic structures of organic molecule encapsulated BN nanotubes under transverse electric field

The Journal of Chemical Physics

DOI

2008

A first principles study on organic molecule encapsulated boron nitride nanotubes

The Journal of Chemical Physics

DOI

2007

Will zigzag graphene nanoribbon turn to half metal under electric field

DOI

2007

Molecular conductance from density functional theory calculations

2006

Orbital interaction mechanisms of conductance enhancement and rectification by dithiocarboxylate anchoring group.

Journal of Physical Chemistry B

DOI

2006

Dithiocarbamate anchoring in molecular wire junctions: a first principles study.

Journal of Physical Chemistry B

DOI

2006

CHARGE AND SPIN ORDERING IN Na 0.5 CoO 2 FROM THE HYBRID DENSITY FUNCTIONAL STUDY

Journal of Theoretical and Computational Chemistry

DOI

2005

密度泛函理论及其数值方法新进展

《化学进展》

2005

First-principles calculations of conductance within a plane wave basis set via non-orthogonal Wannier-type atomic orbitals

DOI

2004

Geometrical, electronic, and magnetic properties of Na 0.5 CoO 2 from first principles

DOI

2004

Electron-phonon coupling in a boron-doped diamond superconductor

DOI

2004

First-principles lattice dynamics of NaCo O 2

DOI

2003

Effects of discrete energy levels on single-electron tunneling in coupled metal particles

DOI

2002

PHYSICS AND CHEMISTRY WITH SINGLE MOLECULES: EXPERIMENT AND THEORY

DOI

2001

First-principles study of MgB2 (0001) surfaces

DOI

2000

单分子科学进展

《物理》

1995

Femtosecond Many-Body Dynamics of Caging: Experiment and Simulation of I2 Photodissociation-Recombination in Solid Ar

DOI

1994

The breaking and remaking of a bond: Caging of I2 in solid Kr

DOI

2017

基于第一性原理的甲烷在铜表面脱氢的自由能计算

《第十三届全国量子化学会议论文集——第三分会：量子、经典和统计反应动力学》

2016

金属表面石墨烯生长:从机理研究到生长方案设计

《中国化学会第30届学术年会-第十八分会：电子结构理论方法的发展与应用》

2014

Bilayer Graphene Growth via a Penetration Mechanism

《中国化学会第十二届全国量子化学会议》

2014

石墨烯生长机理与动力学行为的理论研究

《中国化学会第十二届全国量子化学会议》

2014

Mechanism of Ni nanoparticle cutting of graphene

《中国化学会第十二届全国量子化学会议》

2008

横向电场对带缺陷或分子掺杂的硼氮纳米管电子结构的调控

《中国化学会第26届学术年会理论化学方法和应用分会场》

2011

Diamondization of Graphene and Graphene-BN Bilayers: Chemical Functionalization and Electronic Structure Engineering

arXiv (Cornell University)

DOI

2012

Graphene Oxide: Theoretical Perspectives

Springer eBooks

DOI