杨金龙｜中国科学技术大学｜学者主页

2026

以AI4S创新平权夯实化学物质创造能力

靳梦楚，汪万东，张军，罗毅，谢在库，杨金龙，江俊

《中国科学院院刊》，Vol. 41, No. 6

下载原文

2026

Unveiling the physical meaning of transformer attention in neural network quantum states:A conditional mutual information perspective

阮天雨，阚博文，孙艺轩，商红慧，张世华，杨金龙

Chinese Physics B

2026

面向分子与材料体系的生成式神经网络量子态方法

商红慧，杨金龙

《物理》

2026

Proceedings of the International Conference on Parallel Processing

DOI

2021

理论计算评价光催化剂VOCs降解性能：g-C3N4量子点/石墨烯

杨金龙

《物理化学学报》

2021

KSSOLV-GPU:一款利用GPU高效求解Kohn-Sham方程的平面波基组密度泛函理论MATLAB程序包（英文）

张振林，焦诗哲，李杰岚，吴文挑，万凌云，秦新明，胡伟，杨金龙

Chinese Journal of Chemical Physics

2021

基于神威太湖之光百万核高性能计算的数万原子第一性原理间断有限元密度泛函理论模拟（英文）

胡伟，秦新明，姜庆彩，陈俊仕，安虹，贾伟乐，李芳，刘鑫，陈德训，刘芳芳，赵玉文，杨金龙

Science Bulletin

2021

杨金龙

《物理化学学报》

2019

分子激发态非绝热动力学的理论模拟

杨金龙

《物理化学学报》

2019

展望硼烯的化学合成

杨金龙

《物理化学学报》

2019

调控MOF材料的压铁电性能

李伟峰，杨金龙

《物理化学学报》

2019

杨金龙

《物理化学学报》

2018

氧空位依赖的氯氧化铋光催化反应

杨金龙

《物理化学学报》

2018

董英鸽，杨金龙，魏志佳，丁艳丽，胡胜亮

《稀有金属材料与工程》

2017

石墨变金刚石:蓝丝黛尔石与钻石的动力学竞争

杨金龙

《物理化学学报》

2017

探索萤火鱿发光的微观机理,揭示生物发光的奥秘

杨金龙

《物理化学学报》

2017

纳米尺寸金属氧化物团簇的化学反应性

杨金龙

《物理化学学报》

2017

董英鸽，杨金龙，丁艳丽，魏志佳，胡胜亮

《发光学报》

2015

《物理》

2006

李震宇，贺伟，杨金龙

《化学进展》

2005

Theoretical study of molecular nitrogen adsorption on Au clusters

Xunlei Ding, Jinlong Yang, Jian Hou, Qingshi Zhu

Journal of Molecular Structure THEOCHEM

DOI

2005

DENSITY FUNCTIONAL THEORY STUDY OF W 5 CLUSTERS

Xiurong Zhang, Xunlei Ding, Jinlong Yang

International Journal of Modern Physics B

DOI

2005

Controllable p and n doping of single-walled carbon nanotubes by encapsulation of organic molecules and fullerene: A theoretical investigation

WanZhen Liang, Jinlong Yang, Jin Li Sun

Applied Physics Letters

DOI

2005

Ultrafast photo-induced dynamics at H/sub 2/O/TiO/sub 2/[110] and CH/sub 3/OH/TiO/sub 2/[110] interfaces

Ken Onda, Bin Li, Jin Zhao, Kenneth D. Jordan, Jinlong Yang, Hrvoje Petek

Tuning molecular orientation with STM at the solid/liquid interfaceElectronic supplementary information (ESI) available: chemical structures of triptycene and triphenylene molecules and STM image of triphenylene molecules on Cu(111). See http://www.rsc.org/suppdata/cc/b3/b308155a/

Qingmin Xu, Mei‐Juan Han, Li‐Jun Wan, Chen Wang, Chunli Bai, Bing Dai, Jinlong Yang

外电场下STM钨针尖电子结构的理论研究

李群祥，杨金龙，汪克林，侯建国，李家明

《物理学报》

1997

Geometric and electronic structure of PbNa6 clusters

Jinlong Yang, Deng Kaiming, Xiao Chuanyun, Wang Kelin

Physical review. B, Condensed matter

DOI

1997

Magnetic properties of cobalt clusters embedded in a copper matrix

Xiao Chuanyun, Jinlong Yang, Deng Kaiming, Wang Kelin

Physical review. B, Condensed matter

DOI

1996

Ru13原子簇基态的磁性

邓开明，肖传云，杨金龙，龙期威

《物理学报》

1996

Lan Huibin, Jinlong Yang, Kelin Wang

Physics Letters A

DOI

精选作品

期刊论文

以AI4S创新平权夯实化学物质创造能力

Unveiling the physical meaning of transformer attention in neural network quantum states:A conditional mutual information perspective

面向分子与材料体系的生成式神经网络量子态方法

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）

From Mechanism to Catalyst: Integrated Catalysts for Direct Electrosynthesis of Glycine Through an Oxime Pathway.

Unraveling the superiority of Ni1-MoS2 single-atom catalyst in CO2 hydrogenation to methanol: A DFT combined microkinetic study

Theoretical Analysis and Optimization of Peak Memory Usage in PyPWDFT for Heterogeneous GPU High-Performance Computing

Noninnocent Ligands as a Design Strategy for Fully Compensated Ferrimagnetism in Two-Dimensional Metal–Organic Frameworks

Programming Reaction-Network Bifurcations for Selective Amino Acid Electrosynthesis

Engineering Altermagnetic Transitions in Two-Dimensional Metal–Organic Frameworks via Chemical Symmetry Breaking

Inverse Design of Anthraquinone-Mimicking COFs via Electronic Fingerprints for Sacrificial-Agent-Free Photocatalytic H2O2 Production under Visible Light

Electromagnetic vs Chemical Interfacial Interactions at the Single-Molecule-Confined Sub-nanometer Molecule–Metal Gap: A Solution-Phase Chiroptical Study

Symmetry-Driven Multiferroic Altermagnetism in Two-Dimensional Materials

Perturbative Variational Quantum Eigensolver via Reduced Density Matrices

Low-Rank Inversion for Single-Node 10,000-Atom Plane-Wave GW Calculations

First Principles Calculations Combining Microkinetic Model for MXene Supported Single Atom Catalysts Screening and Designing

Quantum Landscape of Precision Chemistry

Hidden Electrides in Alkali Auride Bimetallenes With Programmable Anionic Electron Lattices

KSSOLV Toolbox: A MATLAB Graphical User Interface for Plane-Wave Density Functional Theory Calculations

Linkage-Locking Cyclization Enables Hydrolysis-Resistant Imine COFs for Photocatalytic Water Splitting

Proposed Strongly Correlated Excitonic Insulator in Nitrogen–Boron-Centered Triangulene Honeycomb Lattice

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

Theoretical Perspectives of Precision Chemistry

Probing Ultrastrong Through‐Space Electronic Coupling in Donor‐Acceptor Systems at the Single‐Molecule Level

Neighboring nonmetal site as an intermediate modulator switching CO2 electroreduction pathway toward multicarbons

Theoretical Study of Novel Two-Dimensional Conductive Metal–Organic Frameworks TM 3 (HAT) 2 as Promising Electrocatalysts for CO 2 Reduction

High-Throughput First-Principles Design of van der Waals Stabilized Two-Dimensional Metals in Hexagonal Boron Nitride Sandwich Heterostructures

Tailoring Near Fermi-Level Topological Flatbands in Clar’s Goblet Graphene Nanoribbons through Regioselective Cyclization of Five-Membered Rings

Realizing Abundant Two-Dimensional Altermagnets with Anisotropic Spin Current Via Spatial Inversion Symmetry Breaking

Bilayer Metal–Organic Framework Altermagnets with Electrically Tunable Spin-Split Valleys

PyPWDFT: A Lightweight Python Software for Single-Node 10K Atom Plane-Wave Density Functional Theory Calculations

Single-Electron Catalysis of Reversible Cycloadditions under Nanoconfinement

Million-Atom Ab Initio Electron Dynamics: Discontinuous Galerkin Real-Time Time-Dependent Density Functional Theory

Clifford augmented density matrix renormalization group for ab initio quantum chemistry

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

Boosting the Electrocatalytic Nitrogen Reduction Reaction Activity on Two-Dimensional Conductive Metal–Organic Frameworks: A Theoretical Study

Low-Rank Approximations for Accurate and Efficient Plane-Wave Second-Order Møller–Plesset Perturbation Theory

Co and CoPc Molecular Kondo Box on Gold Surface

Microscopic Mechanism of Coexisting Electron Spin Resonance and Kondo Resonance in a Single Iron Phthalocyanine Molecule

Engineering Altermagnetic States in Two-Dimensional Square Tessellations

Improved Correlation Optimized Virtual Orbital Algorithm for Plane-Wave Full Configuration Interaction Calculations

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

Modulating the Structural Dynamics and Catalytic Properties of a Cu Cluster via CO-Mediated Spatial Confinement

Atomic-Scale Origins and Shielding-Corrected Dipole Predictions of Surface Electrostatic Potential Difference in Metal–TMDC Contacts

Intrinsic Electric Fields Promote Delocalized Interlayer Excitons in Janus In2SSe Moiré Bilayers

Electrically Induced Topological Chirality Switching in Orbital-Engineered Covalent Organic Radical Framework Monolayers

Circuit-Efficient Qubit Excitation-Based Variational Quantum Eigensolver

Projected Wave Function Extrapolation Scheme to Accelerate Plane-Wave Hybrid Functional-Based Born–Oppenheimer Molecular Dynamics Simulations

Inverse Design of 2D Altermagnetic Metal–Organic Framework Monolayers from Hückel Theory of Nonbonding Molecular Orbitals

通过碳点从共价三嗪框架中提取光生空穴用于光合作用产过氧化氢（英文）

Axial coordinated iron-nitrogen-carbon as efficient electrocatalysts for hydrogen evolution and oxygen redox reactions

Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing.

Metal and ligand modification modulates the electrocatalytic HER, OER, and ORR activity of 2D conductive metal-organic frameworks

Extending the limit of LR-TDDFT on two different approaches: Numerical algorithms and new Sunway heterogeneous supercomputer

Molecule‐Induced Huge d‐p Overlap Enhances Superexchange Interaction for Room‐Temperature In‐Plane Magnetism and Giant Magneto Band‐Structure Effect in Ferromagnetic Clusterphene

Enabling 13K-Atom Excited-State GW Calculations via Low-Rank Approximations and HPC on the New Sunway Supercomputer

Magnetic Properties of Self‐Assemble Naphthalene Diimide Radical Aggregates

Tautomerization Makes Topological Phase Transition in 2D Organometallic Lattices

Two‐dimensional Bimetal‐Embedded Expanded Phthalocyanine Monolayers: A Class of Multifunctional Materials with Fascinating Properties

Direct Conversion of Methane to Methanol by CuN3 Supported on Graphene

Self-Promoted Ammonia Selectivity for the Electro-Reduction of Nitrogen on gt-C3N4 Supported Single Metal Catalysts: The Machine Learning Model and Physical Insights

Good Timing for Precision Chemistry

2.5 Million-Atom Ab Initio Electronic-Structure Simulation of Complex Metallic Heterostructures with DGDFT

Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles

Controlling the Valence‐Electron Arrangement of Nickel Active Centers for Efficient Hydrogen Oxidation Electrocatalysis

Bipolar Magnetic Molecules for Spin‐Polarized Electric Current in Molecular Junctions

Enhanced Electron–Hole Separation in Phosphorus-Coordinated Co Atom on g-C3N4 toward Photocatalytic Overall Water Splitting

Accelerating Parallel First-Principles Excited-State Calculation by Low-Rank Approximation with K-Means Clustering

理论计算评价光催化剂VOCs降解性能：g-C3N4量子点/石墨烯

KSSOLV-GPU:一款利用GPU高效求解Kohn-Sham方程的平面波基组密度泛函理论MATLAB程序包（英文）

基于神威太湖之光百万核高性能计算的数万原子第一性原理间断有限元密度泛函理论模拟（英文）

金刚石纳米线氮空位色心的表面与尺寸效应（英文）

Orbital Design of Two-Dimensional Transition-Metal Peroxide Kagome Crystals with Anionogenic Dirac Half-Metallicity

A rationally designed two-dimensional MoSe 2 /Ti 2 CO 2 heterojunction for photocatalytic overall water splitting: simultaneously suppressing electron–hole recombination and photocorrosion

Single Mo 1 (W 1 , Re 1 ) atoms anchored in pyrrolic-N 3 doped graphene as efficient electrocatalysts for the nitrogen reduction reaction

First-Principles Calculations of Room-Temperature Antiferromagnetism in Crystalline Transition-Metal Borate Nanosheets: Implications for Spintronics Applications

非金属元素催化活性的调控机理

废气脱硝与电催化合成氨的耦合