List of works by Zhenyu Li

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

scientific article published on 06 August 2015

A Kinetic Pathway toward High-Density Ordered N Doping of Epitaxial Graphene on Cu(111) Using C5NCl5 Precursors

scientific article published on 12 May 2017

A computational infrared spectroscopic study of graphene oxide

scientific article published in August 2013

A density functional study on cationic AunCum+ clusters and their monocarbonyls

scientific article published on 11 February 2009

A first principles study on organic molecule encapsulated boron nitride nanotubes

article

A first-principles prediction of two-dimensional superconductivity in pristine B2C single layers

article

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

scientific article published on 01 October 2008

A first-principles study of ZnO polar surface growth: adsorption of Zn(x)O(y) clusters.

scientific article published in September 2013

A first-principles study of gas adsorption on germanene

scientific article published on 01 November 2014

A first-principles study on quasi-1D alkali metal chains within zeolite channels

scientific article published on 01 May 2004

Adsorption energies of molecular oxygen on Au clusters

scientific article published on 01 May 2004

Atom by Atom Condensation of Sn Single Clusters within Gold-Phosphorus Metal-Inorganic Porous Networks

scientific article published on 06 January 2021

Atomically thin semiconducting penta-PdP2 and PdAs2 with ultrahigh carrier mobility

article

Atomistic Simulations of Graphene Growth: From Kinetics to Mechanism.

scientific article published in March 2018

Bilayer Graphene Growth via a Penetration Mechanism

article published in 2014

Boron K4 crystal: a stable chiral three-dimensional sp(2) network.

scientific article

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

Communication: Coalescence of carbon atoms on Cu (111) surface: Emergence of a stable bridging-metal structure motif

scientific article published on 01 August 2010

Contrasting Structural Reconstructions, Electronic Properties, and Magnetic Orderings along Different Edges of Zigzag Transition Metal Dichalcogenide Nanoribbons

scientific article published on 28 December 2016

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

Diamondization of chemically functionalized graphene and graphene–BN bilayers

scientific article published on 08 May 2012

Diffusion and desorption of oxygen atoms on graphene

scientific article published on 11 September 2013

Disorder and Suppression of Quantum Confinement Effects in Pd Nanoparticles

scientific article published in Physical Review Letters

Distinct molecule adsorption behaviors on warped nanographene C 80 H 30 : A theoretical study

scholarly article in Carbon, vol. 100, April 2016

Dithiocarbamate Anchoring in Molecular Wire Junctions: A First Principles Study

scientific article published on 01 May 2006

Doping-induced structural phase transition in cobalt diselenide enables enhanced hydrogen evolution catalysis.

scientific article

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

Electronic structures of SiC nanoribbons

article

Elementary process for CVD graphene on Cu(110): size-selective carbon clusters.

scientific article published on 21 March 2014

Epitaxial Growth of Single Layer Blue Phosphorus: A New Phase of Two-Dimensional Phosphorus.

scientific article published on 30 June 2016

Experimental Realization of One-Dimensional Metal-Inorganic Chain: Gold–Phosphorus Chain

scientific article published on 19 June 2020

First-Principles Study of Molecular Clusters Formed by Nitric Acid and Ammonia

scientific article published in January 2017

First-principles simulation of amide and aromatic side chain ultraviolet spectroscopy of a cyclic dipeptide.

scientific article published on 17 October 2007

Growth of Quasi-Free-Standing Single-Layer Blue Phosphorus on Tellurium Monolayer Functionalized Au(111).

scientific article

Growth of boron nitride nanotubes from magnesium diboride catalysts

scientific article published on 12 July 2018

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

Half-Metallicity in Edge-Modified Zigzag Graphene Nanoribbons

scientific article published on 11 March 2008

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

scientific article published on 16 October 2020

Half-metallicity in hybrid BCN nanoribbons

scientific article published on 01 August 2008

Helium separation via porous silicene based ultimate membrane

scientific article published on 6 August 2013

High-Pressure Phase Favored by a Symmetry-Recognized Nanoconfinement Effect

scientific article published on 30 July 2012

How graphene is cut upon oxidation?

scientific article published in May 2009

Hydrogenated bilayer wurtzite SiC nanofilms: a two-dimensional bipolar magnetic semiconductor material.

scientific article published on 21 November 2012

Implementation of exact exchange with numerical atomic orbitals.

scientific article published in January 2010

Inorganic Electride: Theoretical Study on Structural and Electronic Properties

scientific article published on 01 May 2003

Inorganic Electrides

Intrinsic ferromagnetic semiconductivity realized in a new MoS2 monolayer

scientific article published on 12 June 2020

Intrinsic ultra-wide completely spin-polarized state realized in a new CrO2 monolayer

scientific article published on 01 August 2020

Is mayenite without clathrated oxygen an inorganic electride?

scientific article

Lattice Mismatch Induced Nonlinear Growth of Graphene

scientific article published on 21 March 2012

Linear scaling calculation of maximally localized Wannier functions with atomic basis set.

scientific article published in June 2006

MAGNETISM IN GRAPHENE SYSTEMS

article published in 2008

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

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

scientific article published in January 2013

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

scientific article published on 26 September 2018

Obtaining Two-Dimensional Electron Gas in Free Space without Resorting to Electron Doping: An Electride Based Design

scientific article published on 16 September 2014

On-Surface Synthesis of Nitrogen-Substituted Gold-Phosphorus Porous Network

scientific article published on 8 September 2020

Orbital Interaction Mechanisms of Conductance Enhancement and Rectification by Dithiocarboxylate Anchoring Group

scientific article published on 01 October 2006

Oxidation states of graphene: insights from computational spectroscopy

scientific article published in December 2009

Oxygen molecule dissociation on carbon nanostructures with different types of nitrogen doping

scientific article published on 07 December 2011

Precursor Triggering Synthesis of Self-Coupled Sulfide Polymorphs with Enhanced Photoelectrochemical Properties.

scientific article published on 26 July 2016

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

Pt Single Atoms Embedded in the Surface of Ni Nanocrystals as Highly Active Catalysts for Selective Hydrogenation of Nitro Compounds

scientific article published on 23 May 2018

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

scientific article published on 13 August 2018

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

scientific article published on 06 July 2022

Reversible Oxidation of Blue Phosphorus Monolayer on Au(111)

scientific article published on 09 July 2019

Self-similarity of single-channel transmission for electron transport in nanowires

article

Silicene as a highly sensitive molecule sensor for NH3, NO and NO2

scientific article published on 05 March 2014

Simulating Periodic Systems on a Quantum Computer Using Molecular Orbitals

scientific article published on 19 October 2020

Single-stranded DNA adsorption on chiral molecule coated Au surface: a molecular dynamics study.

scientific article published on 24 February 2010

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

scientific article published in October 2013

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

scientific article published on 30 December 2019

Synthesis of Monolayer Blue Phosphorus Enabled by Silicon Intercalation

scientific article published on 09 March 2020

The Nanoparticle Size Effect in Graphene Cutting: A "Pac-Man" Mechanism

scientific article published on 24 May 2016

Theoretical study of nitric oxide adsorption on Au clusters

scientific article published on 01 August 2004

Two Dimensional Electronic Correlation Spectroscopy of the npi* and pipi* Protein Backbone Transitions: A Simulation Study

scientific article published on November 2007

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

scientific article

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