Jinlong Yang
University of Science and Technology of China
H-index: 114
Asia-China
Description
Jinlong Yang, With an exceptional h-index of 114 and a recent h-index of 79 (since 2020), a distinguished researcher at University of Science and Technology of China, specializes in the field of Theoretical and computational chemistry, electronic structure, computational nanoscience, computational materials science.
His recent articles reflect a diverse array of research interests and contributions to the field:
Machine Learning K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Accurate and Efficient Cubic-Scaling Exact Exchange Plus Random Phase Approximation …
Proposed Quantum Twisting Scanning Probe Microscope over Twisted Bilayer Graphene
Theoretical Insights into Amido Group-Mediated Enhancement of CO2 Hydrogenation to Methanol on Cobalt Catalysts
First-Principles High-Throughput Inverse Design of Direct Momentum-Matching Band Alignment van der Waals Heterostructures Utilizing Two-Dimensional Indirect Semiconductors
Axial coordinated iron-nitrogen-carbon as efficient electrocatalysts for hydrogen evolution and oxygen redox reactions
First-Principles Insights into Tungsten Semicarbide-Based Single-Atom Catalysts: Single-Atom Migration and Mechanisms in Oxygen Reduction
Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing
Machine Learning K-Means Clustering in Interpolative Separable Density Fitting Algorithm: Advancing Accurate and Efficient Cubic-Scaling Density Functional Perturbation Theory …
Professor Information
University | University of Science and Technology of China |
---|---|
Position | Professor of Physical Chemistry |
Citations(all) | 51940 |
Citations(since 2020) | 27646 |
Cited By | 35856 |
hIndex(all) | 114 |
hIndex(since 2020) | 79 |
i10Index(all) | 587 |
i10Index(since 2020) | 407 |
University Profile Page | University of Science and Technology of China |
Research & Interests List
Theoretical and computational chemistry
electronic structure
computational nanoscience
computational materials science
Top articles of Jinlong Yang
Machine Learning K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Accurate and Efficient Cubic-Scaling Exact Exchange Plus Random Phase Approximation …
The exact-exchange plus random-phase approximation (EXX+RPA) method has emerged as a crucial tool for precisely characterizing electronic structures in molecular and solid systems. We present an accurate and efficient implementation of EXX+RPA calculations that scale cubically and are conducted within plane waves. Our approach incorporates the interpolative separable density fitting (ISDF) algorithm, effectively mitigating the computational challenges associated with the plane wave basis set. To overcome the constraints of the conventional ISDF algorithm, characterized by the exceptionally high prefactor in QR factorization for interpolation point selection, we introduce an enhanced machine learning K-means method. This method incorporates a novel empirical weight function called “SSM+” for more precise interpolation point selection, capturing physical information more accurately across diverse …
Authors
Zhenlin Zhang,Xilin Yin,Wei Hu,Jinlong Yang
Journal
Journal of Chemical Theory and Computation
Published Date
2024/2/15
Proposed Quantum Twisting Scanning Probe Microscope over Twisted Bilayer Graphene
Twisted bilayer graphene (TBG) has the natural merits of tunable flat bands and localized states distributed as a triangular lattice. However, the application of this state remains obscure. By density functional theory (DFT) and pz orbital tight-binding model calculations, we investigate the tip-shaped electrostatic potential of top valence electrons of TBG at half filling. Adsorption energy scanning of molecules above the TBG reveals that this tip efficiently attracts molecules selectively to AA-stacked or AB-stacked regions. Tip shapes can be controlled by their underlying electronic structure, with electrons of low bandwidth exhibiting a more localized feature. Our results indicate that TBG tips offer applications in noninvasive and nonpolluting measurements in scanning probe microscopy and theoretical guidance for 2D material-based probes.
Authors
Yifan Ke,Lingyun Wan,Xinming Qin,Wei Hu,Jinlong Yang
Journal
Nano Letters
Published Date
2024/4/2
Theoretical Insights into Amido Group-Mediated Enhancement of CO2 Hydrogenation to Methanol on Cobalt Catalysts
Catalytic reduction of carbon dioxide into high-value-added products, such as methanol, is an effective approach to mitigate the greenhouse effect, and improving Co-based catalysts is anticipated to yield potential catalysts with high performance and low cost. In this study, based on first-principles calculations, we elucidate the promotion effects of surface *NHx (x = 1, 2, and 3) on the carbon dioxide hydrogenation to methanol from both activity and selectivity perspectives on Co-based catalysts. The presence of *NHx reduced the energy barrier of each elementary step on Co(100) by regulating the electronic structure to alter the binding strength of intermediates or by forming a hydrogen bond between surface oxygen-containing species and *NHx to stabilize transition states. The best promotion effect for different steps corresponds to different *NHx. The energy barrier of the rate-determining step of CO2 hydrogenation …
Authors
Han Lei,Wanghui Zhao,Wenhua Zhang,Jinlong Yang
Journal
ACS Applied Materials & Interfaces
Published Date
2024/2/12
First-Principles High-Throughput Inverse Design of Direct Momentum-Matching Band Alignment van der Waals Heterostructures Utilizing Two-Dimensional Indirect Semiconductors
Two-dimensional (2D) van der Waals (vdW) heterostructures have attracted widespread attention in photocatalysis. Herein, we employ a novel strategy utilizing first-principles high-throughput inverse design of 2D Z-scheme heterojunctions for photocatalysis. This approach is anchored in high-throughput screening conditions, which are fundamentally based on the characteristics of carrier mechanisms influenced significantly by Z-scheme heterojunctions. A pivotal element of our screening process is the integration of the indirect-to-direct bandgap transition with momentum-matching band alignment in k-space, guiding us to combine two 2D indirect bandgap monolayers into direct Z-scheme heterojunctions characterized by pronounced interlayer excitons. Various stacking modes introduce extra and distinct degrees of freedom that can be useful for tuning the properties of heterostructures, encompassing factors …
Authors
Qian Zhang,Yuanfan Xiong,Yunzhi Gao,Jiajia Chen,Wei Hu,Jinlong Yang
Journal
Nano Letters
Published Date
2024/3/14
Axial coordinated iron-nitrogen-carbon as efficient electrocatalysts for hydrogen evolution and oxygen redox reactions
Designing highly active electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution and reduction reactions (OER and ORR) is pivotal to renewable energy technology. Herein, based on density functional theory (DFT) calculations, we systematically investigate the catalytic activity of iron-nitrogen-carbon based covalent organic frameworks (COF) monolayers with axially coordinated ligands (denotes as FeN4-X@COF, X refers to axial ligand, X= -SCN, -I, -H, -SH, -NO2, -Br, -ClO, -Cl, -HCO3, -NO, -ClO2, -OH, -CN and -F). The calculated results demonstrate that all the catalysts possess good thermodynamic and electrochemical stabilities. The different ligands axially ligated to the Fe active center could induce changes in the charge of the Fe center, which further regulates the interaction strength between intermediates and catalysts that governs the catalytic activity. Importantly, FeN4-SH@COF …
Authors
Yanan Zhou,Li Sheng,Lanlan Chen,Wenhua Zhang,Jinlong Yang
Journal
Chinese Chemical Letters
Published Date
2024/2/3
First-Principles Insights into Tungsten Semicarbide-Based Single-Atom Catalysts: Single-Atom Migration and Mechanisms in Oxygen Reduction
Understanding the structural evolution of single-atom catalysts (SACs) in catalytic reactions is crucial for unraveling their catalytic mechanisms. In this study, we utilize density functional theory calculations to delve into the active phase evolution and the oxygen reduction reaction (ORR) mechanism of tungsten semicarbide-based transition metal SACs (TM1/W2C). The stable crystal phases and optimal surface exposures of W2C are identified by using ab initio atomistic thermodynamics simulations. Focusing on the W-terminated (001) surface, we screen 13 stable TM1/W2C variants, ultimately selecting Pt1/W2C(001) as our primary model. The surface Pourbaix diagram, mapped for this model under ORR conditions, reveals dynamic Pt1 migration on the surface, triggered by surface oxidation. This discovery suggests a novel single-atom evolution pathway. Remarkably, this single-atom migration behavior is also …
Authors
Xiangyu Zhu,Mingqi He,Xing Chen,Yanan Zhou,Chang Xu,Xingxing Li,Qiquan Luo,Jinlong Yang
Journal
The Journal of Physical Chemistry Letters
Published Date
2024/3/5
Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing
Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing Sci Bull (Beijing). 2024 Jan 19:S2095-9273(24)00040-9. doi: 10.1016/j.scib.2024.01.022. Online ahead of print. Authors Honghui Shang 1 , Fei Wang 2 , Yi Fan 1 , Huan Ma 3 , Qi Liu 4 , Chu Guo 1 , Pengyu Zhou 1 , Qi Chen 4 , Qian Xiao 5 , Tianyu Zheng 4 , Bin Li 4 , Fen Zuo 1 , Jie Liu 6 , Zhenyu Li 1 , Jinlong Yang 7 Affiliations 1 Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei 230026, China. 2 Department of Computer Science and Technology, Tsinghua University, Beijing 100084, China. 3 Hefei National Laboratory, University of Science and Technology of China, Hefei 230026, China. 4 National Supercomputing Center in Wuxi, Wuxi …
Authors
Honghui Shang,Fei Wang,Yi Fan,Huan Ma,Qi Liu,Chu Guo,Pengyu Zhou,Qi Chen,Qian Xiao,Tianyu Zheng,Bin Li,Fen Zuo,Jie Liu,Zhenyu Li,Jinlong Yang
Journal
Science bulletin
Published Date
2024/1/19
Machine Learning K-Means Clustering in Interpolative Separable Density Fitting Algorithm: Advancing Accurate and Efficient Cubic-Scaling Density Functional Perturbation Theory …
Density functional perturbation theory (DFPT) is a crucial tool for accurately describing lattice dynamics. The adaptively compressed polarizability (ACP) method reduces the computational complexity of DFPT calculations from O(N4) to O(N3) by combining the interpolative separable density fitting (ISDF) algorithm. However, the conventional QR factorization with column pivoting (QRCP) algorithm, used for selecting the interpolation points in ISDF, not only incurs a high cubic-scaling computational cost, O(N3), but also leads to suboptimal convergence. This convergence issue is particularly pronounced when considering the complex interplay between the external potential and atomic displacement in ACP-based DFPT calculations. Here, we present a machine learning K-means clustering algorithm to select the interpolation points in ISDF, which offers a more efficient quadratic-scaling O(N2) alternative to the …
Authors
Jielan Li,Liu Yang,Lingyun Wan,Wei Hu,Jinlong Yang
Journal
The Journal of Physical Chemistry A
Published Date
2024/3/4
Professor FAQs
What is Jinlong Yang's h-index at University of Science and Technology of China?
The h-index of Jinlong Yang has been 79 since 2020 and 114 in total.
What are Jinlong Yang's top articles?
The articles with the titles of
Machine Learning K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Accurate and Efficient Cubic-Scaling Exact Exchange Plus Random Phase Approximation …
Proposed Quantum Twisting Scanning Probe Microscope over Twisted Bilayer Graphene
Theoretical Insights into Amido Group-Mediated Enhancement of CO2 Hydrogenation to Methanol on Cobalt Catalysts
First-Principles High-Throughput Inverse Design of Direct Momentum-Matching Band Alignment van der Waals Heterostructures Utilizing Two-Dimensional Indirect Semiconductors
Axial coordinated iron-nitrogen-carbon as efficient electrocatalysts for hydrogen evolution and oxygen redox reactions
First-Principles Insights into Tungsten Semicarbide-Based Single-Atom Catalysts: Single-Atom Migration and Mechanisms in Oxygen Reduction
Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing
Machine Learning K-Means Clustering in Interpolative Separable Density Fitting Algorithm: Advancing Accurate and Efficient Cubic-Scaling Density Functional Perturbation Theory …
...
are the top articles of Jinlong Yang at University of Science and Technology of China.
What are Jinlong Yang's research interests?
The research interests of Jinlong Yang are: Theoretical and computational chemistry, electronic structure, computational nanoscience, computational materials science
What is Jinlong Yang's total number of citations?
Jinlong Yang has 51,940 citations in total.
What are the co-authors of Jinlong Yang?
The co-authors of Jinlong Yang are Xiaojun Wu, Luo Yi - KTH, Hongjun Xiang, Erjun Kan, Zhenyu Li, Jin Zhao.