Lista de obras -

Ab-initioanalytic calculation of point defects in AlGaN/GaN heterointerfaces

scientific article published on 02 October 2020

All-Silicon Topological Semimetals with Closed Nodal Line

artículo científico publicado en 2019

Aminomethyl-Functionalized Carbon Nanotubes as a Host of Small Sulfur Clusters for High-Performance Lithium-Sulfur Batteries

artículo científico publicado en 2020

Atomic Sulfur Anchored on Silicene, Phosphorene, and Borophene for Excellent Cycle Performance of Li-S Batteries.

artículo científico publicado en 2017

Atomistic understanding of the lateral growth of graphene from the edge of an h-BN domain: towards a sharp in-plane junction

artículo científico publicado en 2017

Band Gap Modulated by Electronic Superlattice in Blue Phosphorene

scientific article published on 11 May 2018

Boron Nitride Nanotubes for Ammonia Synthesis: Activation by Filling Transition Metals

scientific article published on 27 December 2019

Competition between tubular, planar and cage geometries: a complete picture of structural evolution of Bn (n = 31-50) clusters

artículo científico publicado en 2020

Control of Photocarrier Separation and Recombination at Bismuth Oxyhalide Interface for Nitrogen Fixation

artículo científico publicado en 2020

Endohedrally Doped Cage Clusters

scientific article published on 31 August 2020

Evolution of atomic structures of SnN, SnN -, and SnNCl- clusters (N = 4-20): Insight from ab initio calculations

scientific article published on 01 May 2019

Experimental Realization of Two-Dimensional Buckled Lieb Lattice

artículo científico publicado en 2020

Foreign atom encapsulated Au12 golden cages for catalysis of CO oxidation

artículo científico publicado en 2019

Identifying the Non-Identical Outermost Selenium Atoms and Invariable Band Gaps across the Grain Boundary of Anisotropic Rhenium Diselenide

article

Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations

artículo científico publicado en 2019

Inverse Capacity Growth and Pocket Effect in SnS2 Semifilled Carbon Nanotube Anode

artículo científico publicado en 2018

Mo Concentration Controls the Morphological Transitions from Dendritic to Semicompact, and to Compact Growth of Monolayer Crystalline MoS2 on Various Substrates

scientific article published on 30 October 2019

Nitrogen-Doped Graphene on Transition Metal Substrates as Efficient Bifunctional Catalysts for Oxygen Reduction and Oxygen Evolution Reactions

artículo científico publicado en 2017

Numerical methods for efficient GW calculations and the applications in low-dimensional systems

artículo científico publicado en 2022

Oxidation Resistance of Monolayer Group-IV Monochalcogenides

artículo científico publicado en 2017

Phase Diagram of Methane Hydrates and Discovery of MH-VI Hydrate

artículo científico publicado en 2018

Reactions of Copper and Silver Cations with Carbon Dioxide: An Infrared Photodissociation Spectroscopic and Theoretical Study.

artículo científico publicado en 2017

Realization of Strained Stanene by Interface Engineering

artículo científico publicado en 2019

Screening and Design of Novel 2D Ferromagnetic Materials with High Curie Temperature above Room Temperature

artículo científico publicado en 2018

Solar driven CO2 hydrogenation on transition metal doped Zn12O12 cluster

artículo científico publicado en 2020

Stability and NMR Chemical Shift of Amorphous Precursors of Methane Hydrate: Insights from Dispersion-Corrected Density Functional Theory Calculations Combined with Machine Learning

artículo científico publicado en 2020

Strongly Hole-Doped and Highly Decoupled Graphene on Platinum by Water Intercalation

scientific article published on 05 July 2019

Structures and Spectroscopic Properties of F-(H2O) n with n = 1-10 Clusters from a Global Search Based On Density Functional Theory

artículo científico publicado en 2018

Transition-Metal Interlink Neural Network: Machine Learning of 2D Metal–Organic Frameworks with High Magnetic Anisotropy

artículo científico publicado en 2022

Two-Dimensional AXenes: A New Family of Room-Temperature d0 Ferromagnets and Their Structural Phase Transitions

scientific article published on 04 December 2019

Two-Dimensional Metallic NiTe2 with Ultrahigh Environmental Stability, Conductivity and Electrocatalytic Activity

artículo científico publicado en 2020

Unique Transformation from Graphene to Carbide on Re(0001) Induced by Strong Carbon-Metal Interaction.

artículo científico publicado en 2017

Wavelength-Tunable Optical Fiber Localized Surface Plasmon Resonance Biosensor via a Diblock Copolymer-Templated Nanorod Monolayer

artículo científico publicado en 2020

Which Density Functional Should Be Used to Describe Protonated Water Clusters?

artículo científico publicado en 2017

Lista de obras de

Ab-initioanalytic calculation of point defects in AlGaN/GaN heterointerfaces

All-Silicon Topological Semimetals with Closed Nodal Line

Aminomethyl-Functionalized Carbon Nanotubes as a Host of Small Sulfur Clusters for High-Performance Lithium-Sulfur Batteries

Atomic Sulfur Anchored on Silicene, Phosphorene, and Borophene for Excellent Cycle Performance of Li-S Batteries.

Atomistic understanding of the lateral growth of graphene from the edge of an h-BN domain: towards a sharp in-plane junction

Band Gap Modulated by Electronic Superlattice in Blue Phosphorene

Boron Nitride Nanotubes for Ammonia Synthesis: Activation by Filling Transition Metals

Competition between tubular, planar and cage geometries: a complete picture of structural evolution of Bn (n = 31-50) clusters

Control of Photocarrier Separation and Recombination at Bismuth Oxyhalide Interface for Nitrogen Fixation

Endohedrally Doped Cage Clusters

Evolution of atomic structures of SnN, SnN -, and SnNCl- clusters (N = 4-20): Insight from ab initio calculations

Experimental Realization of Two-Dimensional Buckled Lieb Lattice

Foreign atom encapsulated Au12 golden cages for catalysis of CO oxidation

Identifying the Non-Identical Outermost Selenium Atoms and Invariable Band Gaps across the Grain Boundary of Anisotropic Rhenium Diselenide

Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations

Inverse Capacity Growth and Pocket Effect in SnS2 Semifilled Carbon Nanotube Anode

Mo Concentration Controls the Morphological Transitions from Dendritic to Semicompact, and to Compact Growth of Monolayer Crystalline MoS2 on Various Substrates

Nitrogen-Doped Graphene on Transition Metal Substrates as Efficient Bifunctional Catalysts for Oxygen Reduction and Oxygen Evolution Reactions

Numerical methods for efficient GW calculations and the applications in low-dimensional systems

Oxidation Resistance of Monolayer Group-IV Monochalcogenides

Phase Diagram of Methane Hydrates and Discovery of MH-VI Hydrate

Reactions of Copper and Silver Cations with Carbon Dioxide: An Infrared Photodissociation Spectroscopic and Theoretical Study.

Realization of Strained Stanene by Interface Engineering

Screening and Design of Novel 2D Ferromagnetic Materials with High Curie Temperature above Room Temperature

Solar driven CO2 hydrogenation on transition metal doped Zn12O12 cluster

Stability and NMR Chemical Shift of Amorphous Precursors of Methane Hydrate: Insights from Dispersion-Corrected Density Functional Theory Calculations Combined with Machine Learning

Strongly Hole-Doped and Highly Decoupled Graphene on Platinum by Water Intercalation

Structures and Spectroscopic Properties of F-(H2O) n with n = 1-10 Clusters from a Global Search Based On Density Functional Theory

Transition-Metal Interlink Neural Network: Machine Learning of 2D Metal–Organic Frameworks with High Magnetic Anisotropy

Two-Dimensional AXenes: A New Family of Room-Temperature d0 Ferromagnets and Their Structural Phase Transitions

Two-Dimensional Metallic NiTe2 with Ultrahigh Environmental Stability, Conductivity and Electrocatalytic Activity

Unique Transformation from Graphene to Carbide on Re(0001) Induced by Strong Carbon-Metal Interaction.

Wavelength-Tunable Optical Fiber Localized Surface Plasmon Resonance Biosensor via a Diblock Copolymer-Templated Nanorod Monolayer

Which Density Functional Should Be Used to Describe Protonated Water Clusters?