List of works - Yang Jinlong

A Density Functional Study of the Nonlinear Optical Properties of Edge-Functionalized Nonplanar Nanographenes

scientific article published on 06 August 2015

A Simple Molecular Design Strategy for Two-Dimensional Covalent Organic Framework Capable of Visible-Light-Driven Water Splitting

scientific article published on 20 February 2020

A first-principles study of gas adsorption on germanene

scientific article published on 01 November 2014

A high performance catalyst for methane conversion to methanol: graphene supported single atom Co.

scientific article published on 13 February 2018

A theoretical study of single-atom catalysis of CO oxidation using Au embedded 2D h-BN monolayer: a CO-promoted O₂ activation

scientific article

A theoretical study of the CuO3 species

scientific article published on 8 November 2000

A theoretical study of the NiO2 species

scientific article published on 15 April 2003

Ab initio photoionization dynamics of beta-alanine

scientific article published on 01 April 2007

Accelerating Excitation Energy Computation in Molecules and Solids within Linear-Response Time-Dependent Density Functional Theory via Interpolative Separable Density Fitting Decomposition

scientific article published on 16 January 2020

Active hydrogen species on TiO2 for photocatalytic H2 production

scientific article published on 10 March 2014

Adding two active silver atoms on Au₂₅ nanoparticle

scientific article published on 12 January 2015

AlxC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell

scientific article published on 28 May 2014

Are pyridinium ylides radicals?

scientific article published on 25 August 2020

Atomic-Level Construction of Tensile-Strained PdFe Alloy Surface toward Highly Efficient Oxygen Reduction Electrocatalysis

scientific article published on 27 January 2020

Atomistic Simulations of Graphene Growth: From Kinetics to Mechanism.

scientific article published in March 2018

Band Structure Tuning of TiO2 for Enhanced Photoelectrochemical Water Splitting

Band structure engineering of anatase TiO2 by metal-assisted P-O coupling

scientific article published on 01 May 2014

Bilayer Graphene Growth via a Penetration Mechanism

article published in 2014

Bottom-up precise synthesis of stable platinum dimers on graphene

scientific article published on 20 October 2017

Calculated polarizabilities of small Si clusters

scientific article published on 13 January 2000

Carbon Dimers as the Dominant Feeding Species in Epitaxial Growth and Morphological Phase Transition of Graphene on Different Cu Substrates

scientific article published in Physical Review Letters

ChemInform Abstract: Magnetism in Graphene Systems

scientific article published on 29 December 2009

Comparative Study on Electronic Structures of Sc and Ti Contacts with Monolayer and Multilayer MoS2

scientific article published on 05 June 2015

Construction of direct Z-Scheme photocatalysts for overall water splitting using two-dimensional van der waals heterojunctions of metal dichalcogenides

scientific article published on 15 November 2018

Copper nanocrystal plane effect on stereoselectivity of catalytic deoxygenation of aromatic epoxides.

scientific article published on 17 March 2015

CrXTe3(X = Si, Ge) nanosheets: two dimensional intrinsic ferromagnetic semiconductors

Creation of the Dirac Nodal Line by Extrinsic Symmetry Engineering

scientific article published on 26 February 2020

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

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

scientific article published on 16 April 2020

Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures

scientific article published on 07 September 2018

Distinguishing adjacent molecules on a surface using plasmon-enhanced Raman scattering

scientific article published on 27 July 2015

Double aromaticity in transition metal centered double-ring boron clusters M@B2n (M = Ti, Cr, Fe, Ni, Zn; n = 6, 7, 8).

scientific article published in September 2014

Dynamic oxygen adsorption on single-atomic Ruthenium catalyst with high performance for acidic oxygen evolution reaction

scientific article published on 24 October 2019

Effects of stacking order, layer number and external electric field on electronic structures of few-layer C2N-h2D.

scientific article published on 4 August 2015

Efficient method for fast simulation of scanning tunneling microscopy with a tip effect.

scientific article published on 17 April 2014

Electron-induced ferromagnetic ordering of Co-doped ZnO

scientific article published in August 2007

Electronic and optical properties of TiO2 nanotubes and arrays: a first-principles study

scientific article published on 07 May 2014

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes ⬇️

scientific article published in December 2014

Electronic transport in Z-junction carbon nanotubes

scientific article published on 01 April 2004

Energy Level Realignment in Weakly Interacting Donor–Acceptor Binary Molecular Networks

Enhanced photocatalytic mechanism for the hybrid g-C3N4/MoS2 nanocomposite

scholarly article by Jiajun Wang et al published 2014 in Journal of Materials Chemistry A

Enhanced selective oxidation of h-BN nanosheet through a substrate-mediated localized charge effect

scientific article published on 25 January 2017

Evidence of van Hove singularities in ordered grain boundaries of graphene

scientific article published on 06 June 2014

First principles study of fluorine substitution on two-dimensional germanane

scientific article published on 29 July 2014

First-Principles Study on Layered C2N-Metal Interfaces.

scientific article published on 5 February 2018

Formation of Plasmonic Polarons in Highly Electron-Doped Anatase TiO2

scientific article published on 08 December 2020

Graphene nanoribbon as a negative differential resistance device

scientific article published on 27 April 2009

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

Half-metallicity in MnPSe₃ exfoliated nanosheet with carrier doping.

scientific article published on 25 July 2014

Hidden Order and Haldane-Like Phase in Molecular Chains Assembled from Conformation-Switchable Molecules

scientific article published on 21 June 2018

Highly Efficient Photocatalytic Water Splitting over Edge-Modified Phosphorene Nanoribbons.

scientific article

Highly confined water: two-dimensional ice, amorphous ice, and clathrate hydrates

scientific article published on 4 August 2014

Highly efficient heterojunction solar cells enabled by edge-modified tellurene nanoribbons

scientific article published on 11 December 2020

Highly efficient photothermal effect by atomic-thickness confinement in two-dimensional ZrNCl nanosheets

scientific article published on 21 January 2015

Identifying Photocatalytic Active Sites of C2H6 C–H Bond Activation on TiO2 via Combining First-Principles Ground-State and Excited-State Electronic Structure Calculations

scientific article published in 2022

Interfacial Hydrogen-Bonding Dynamics in Surface-Facilitated Dehydrogenation of Water on TiO2(110)

scientific article published on 30 December 2019

Intrinsic Electric Fields in Two-dimensional Materials Boost the Solar-to-Hydrogen Efficiency for Photocatalytic Water Splitting

scientific article published on 24 September 2018

Is the kernel-staples match a key-lock match?

scientific article published on 29 January 2018

Kernel Tuning and Nonuniform Influence on Optical and Electrochemical Gaps of Bimetal Nanoclusters.

scientific article published on 22 February 2018

Low-Rank Approximations Accelerated Plane-Wave Hybrid Functional Calculations with k-Point Sampling

scientific article published on 17 December 2021

MAGNETISM IN GRAPHENE SYSTEMS

article published in 2008

Machine Learning K-Means Clustering Algorithm for Interpolative Separable Density Fitting to Accelerate Hybrid Functional Calculations with Numerical Atomic Orbitals

scientific article published on 17 November 2020

Me-graphene: a graphene allotrope with near zero Poisson's ratio, sizeable band gap, and high carrier mobility

scientific article published on 17 September 2020

Mechanism for tautomerization induced conductance switching of naphthalocyanin molecule

scientific article published on 2 November 2009

Mechanisms of Graphene Growth on Metal Surfaces: Theoretical Perspectives

scientific article published on 31 March 2014

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

article published in 2014

Modified Morse potential for unification of the pair interactions

scientific article published on 01 September 2007

Modulating oxygen coverage of Ti3C2Tx MXenes to boost catalytic activity for HCOOH dehydrogenation

scientific article published on 25 August 2020

Molecular molds for regularizing Kondo states at atom/metal interfaces

scientific article published on 22 May 2020

Mono-Mercury Doping of Au25 and the HOMO/LUMO Energies Evaluation Employing Differential Pulse Voltammetry

scientific article published on 27 July 2015

Nano-scale displacement sensing based on van der Waals interactions ⬇️

scientific article published in May 2015

One-Nanometer-Thick PtNiRh Trimetallic Nanowires with Enhanced Oxygen Reduction Electrocatalysis in Acid Media: Integrating Multiple Advantages into One Catalyst

scientific article published on 12 November 2018

Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells

scientific article published on 30 April 2020

Precise Spin Manipulation of Single Molecule Positioning on Graphene by Coordination Chemistry

scientific article published on 06 November 2020

Proposal of a general scheme to obtain room-temperature spin polarization in asymmetric antiferromagnetic semiconductors

scholarly article in Physical Review B, vol. 92 no. 12, September 2015

Proposed mechanical method for switching the spin transport channel in two-dimensional magnetic metal-magnetic semiconductor van der Waals contacts

scientific article published on 26 August 2020

Proximity Effect Induced Spin Injection in Phosphorene on Magnetic Insulator

scientific article published on 16 October 2017

Quasi Pd1Ni single-atom surface alloy catalyst enables hydrogenation of nitriles to secondary amines

scientific article published on 01 November 2019

Rational Design of Cathode Structure for High Rate Performance Lithium-Sulfur Batteries

scientific article published on 09 July 2015

Rational Design of Two-dimensional Anode Materials: B2S as a Strained Graphene

scientific article published on 13 August 2018

Realizing Two-Dimensional Magnetic Semiconductors with Enhanced Curie Temperature by Antiaromatic Ring Based Organometallic Frameworks

scientific article published on 27 December 2018

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

scientific article published on 06 July 2022

Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram

scientific article published on 26 April 2019

Room-Temperature Ferromagnetism in Transition Metal Embedded Borophene Nanosheets

scientific article published on 23 July 2019

Simulating Periodic Systems on a Quantum Computer Using Molecular Orbitals

scientific article published on 19 October 2020

Single layer of MX₃ (M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics.

scientific article published in July 2015

Spin-flip excitations induced by dehydrogenation in a magnetic single-molecule junction

scientific article published on 01 December 2019

Strain-Stabilized Metastable Face-Centered Tetragonal Gold Overlayer for Efficient CO2 Electroreduction

scientific article published on 07 January 2021

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

scientific article published in 2022

Structural isomerism in gold nanoparticles revealed by X-ray crystallography. [Corrected].

scientific article

Synthesis and Properties Evolution of a Family of Tiara-like Phenylethanethiolated Palladium Nanoclusters.

scientific article

Tetrahedral Au17+: A Superatomic Molecule with a Au13 FCC Core

The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals

scientific article published on 27 March 2020

The roles of buckled geometry and water environment in the excitonic properties of graphitic C3N4.

scientific article published on 7 February 2018

Theoretical investigation of gold based model catalysts

Theoretical investigation on icosahedral C60(FeCp)12: A hybrid of C60 and ferrocene

Toward Room-Temperature Magnetic Semiconductors in Two-Dimensional Ferrimagnetic Organometallic Lattices

scientific article published on 01 May 2019

Tunable n-type and p-type doping of two-dimensional layered PdSe2via organic molecular adsorption

scientific article published on 08 June 2020

Tuning Charge Transport in Aromatic-Ring Single-Molecule Junctions via Ionic-Liquid Gating

scientific article published on 04 October 2018

Two-Dimensional Giant Tunable Rashba Semiconductors with Two-Atom-Thick Buckled Honeycomb Structure

scientific article published on 24 December 2020

Two-Dimensional Multifunctional Metal-Organic Frameworks with Simultaneous Ferro-/Ferrimagnetism and Vertical Ferroelectricity

scientific article published on 05 May 2020

Two-Dimensional Stoichiometric Boron Oxides as a Versatile Platform for Electronic Structure Engineering.

scientific article

Two-dimensional Ca4N2 as a one-dimensional electride [Ca4N2]2+·2e- with ultrahigh conductance

scientific article published on 01 March 2020

Unconventional p-d Hybridization Interaction in PtGa Ultrathin Nanowires Boosts Oxygen Reduction Electrocatalysis

scientific article published on 01 November 2019

ψ-Phosphorene: a new allotrope of phosphorene

scientific article published on 6 January 2017

List of works by Yang Jinlong

A Density Functional Study of the Nonlinear Optical Properties of Edge-Functionalized Nonplanar Nanographenes

A Simple Molecular Design Strategy for Two-Dimensional Covalent Organic Framework Capable of Visible-Light-Driven Water Splitting

A first-principles study of gas adsorption on germanene

A high performance catalyst for methane conversion to methanol: graphene supported single atom Co.

A theoretical study of single-atom catalysis of CO oxidation using Au embedded 2D h-BN monolayer: a CO-promoted O₂ activation

A theoretical study of the CuO3 species

A theoretical study of the NiO2 species

Ab initio photoionization dynamics of beta-alanine

Accelerating Excitation Energy Computation in Molecules and Solids within Linear-Response Time-Dependent Density Functional Theory via Interpolative Separable Density Fitting Decomposition

Active hydrogen species on TiO2 for photocatalytic H2 production

Adding two active silver atoms on Au₂₅ nanoparticle

AlxC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell

Are pyridinium ylides radicals?

Atomic-Level Construction of Tensile-Strained PdFe Alloy Surface toward Highly Efficient Oxygen Reduction Electrocatalysis

Atomistic Simulations of Graphene Growth: From Kinetics to Mechanism.

Band Structure Tuning of TiO2 for Enhanced Photoelectrochemical Water Splitting

Band structure engineering of anatase TiO2 by metal-assisted P-O coupling

Bilayer Graphene Growth via a Penetration Mechanism

Bottom-up precise synthesis of stable platinum dimers on graphene

Calculated polarizabilities of small Si clusters

Carbon Dimers as the Dominant Feeding Species in Epitaxial Growth and Morphological Phase Transition of Graphene on Different Cu Substrates

ChemInform Abstract: Magnetism in Graphene Systems

Comparative Study on Electronic Structures of Sc and Ti Contacts with Monolayer and Multilayer MoS2

Construction of direct Z-Scheme photocatalysts for overall water splitting using two-dimensional van der waals heterojunctions of metal dichalcogenides

Copper nanocrystal plane effect on stereoselectivity of catalytic deoxygenation of aromatic epoxides.

CrXTe3(X = Si, Ge) nanosheets: two dimensional intrinsic ferromagnetic semiconductors

Creation of the Dirac Nodal Line by Extrinsic Symmetry Engineering

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

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

Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures

Distinguishing adjacent molecules on a surface using plasmon-enhanced Raman scattering

Double aromaticity in transition metal centered double-ring boron clusters M@B2n (M = Ti, Cr, Fe, Ni, Zn; n = 6, 7, 8).

Dynamic oxygen adsorption on single-atomic Ruthenium catalyst with high performance for acidic oxygen evolution reaction

Effects of stacking order, layer number and external electric field on electronic structures of few-layer C2N-h2D.

Efficient method for fast simulation of scanning tunneling microscopy with a tip effect.

Electron-induced ferromagnetic ordering of Co-doped ZnO

Electronic and optical properties of TiO2 nanotubes and arrays: a first-principles study

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes ⬇️

Electronic transport in Z-junction carbon nanotubes

Energy Level Realignment in Weakly Interacting Donor–Acceptor Binary Molecular Networks

Enhanced photocatalytic mechanism for the hybrid g-C3N4/MoS2 nanocomposite

Enhanced selective oxidation of h-BN nanosheet through a substrate-mediated localized charge effect

Evidence of van Hove singularities in ordered grain boundaries of graphene

First principles study of fluorine substitution on two-dimensional germanane

First-Principles Study on Layered C2N-Metal Interfaces.

Formation of Plasmonic Polarons in Highly Electron-Doped Anatase TiO<sub>2</sub>

Graphene nanoribbon as a negative differential resistance device

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

Half-metallicity in MnPSe₃ exfoliated nanosheet with carrier doping.

Hidden Order and Haldane-Like Phase in Molecular Chains Assembled from Conformation-Switchable Molecules

Highly Efficient Photocatalytic Water Splitting over Edge-Modified Phosphorene Nanoribbons.

Highly confined water: two-dimensional ice, amorphous ice, and clathrate hydrates

Highly efficient heterojunction solar cells enabled by edge-modified tellurene nanoribbons

Highly efficient photothermal effect by atomic-thickness confinement in two-dimensional ZrNCl nanosheets

Identifying Photocatalytic Active Sites of C<sub>2</sub>H<sub>6</sub> C–H Bond Activation on TiO<sub>2</sub> via Combining First-Principles Ground-State and Excited-State Electronic Structure Calculations

Interfacial Hydrogen-Bonding Dynamics in Surface-Facilitated Dehydrogenation of Water on TiO2(110)

Intrinsic Electric Fields in Two-dimensional Materials Boost the Solar-to-Hydrogen Efficiency for Photocatalytic Water Splitting

Is the kernel-staples match a key-lock match?

Kernel Tuning and Nonuniform Influence on Optical and Electrochemical Gaps of Bimetal Nanoclusters.

Low-Rank Approximations Accelerated Plane-Wave Hybrid Functional Calculations with k-Point Sampling

MAGNETISM IN GRAPHENE SYSTEMS

Machine Learning K-Means Clustering Algorithm for Interpolative Separable Density Fitting to Accelerate Hybrid Functional Calculations with Numerical Atomic Orbitals

Me-graphene: a graphene allotrope with near zero Poisson's ratio, sizeable band gap, and high carrier mobility

Mechanism for tautomerization induced conductance switching of naphthalocyanin molecule

Mechanisms of Graphene Growth on Metal Surfaces: Theoretical Perspectives

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

Modified Morse potential for unification of the pair interactions

Modulating oxygen coverage of Ti3C2Tx MXenes to boost catalytic activity for HCOOH dehydrogenation

Molecular molds for regularizing Kondo states at atom/metal interfaces

Mono-Mercury Doping of Au25 and the HOMO/LUMO Energies Evaluation Employing Differential Pulse Voltammetry

Nano-scale displacement sensing based on van der Waals interactions ⬇️

One-Nanometer-Thick PtNiRh Trimetallic Nanowires with Enhanced Oxygen Reduction Electrocatalysis in Acid Media: Integrating Multiple Advantages into One Catalyst

Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells

Precise Spin Manipulation of Single Molecule Positioning on Graphene by Coordination Chemistry

Proposal of a general scheme to obtain room-temperature spin polarization in asymmetric antiferromagnetic semiconductors

Proposed mechanical method for switching the spin transport channel in two-dimensional magnetic metal-magnetic semiconductor van der Waals contacts

Proximity Effect Induced Spin Injection in Phosphorene on Magnetic Insulator

Quasi Pd1Ni single-atom surface alloy catalyst enables hydrogenation of nitriles to secondary amines

Rational Design of Cathode Structure for High Rate Performance Lithium-Sulfur Batteries