Guangtao Yu

发表

Theoretical study on static (hyper)polarizabilities for polyimide by the elongation finite-field method

Y. Aoki, F. Gu, Y. Orimoto, 2009 .

Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and Boron Nitride-Carbon Heterostructured Single-Wall Nanotubes by the Elongation Method

Y. Aoki, F. Gu, Guangtao Yu, 2009 .

An Effective Approach to Achieve a Spin Gapless Semiconductor–Half‐Metal–Metal Transition in Zigzag Graphene Nanoribbons: Attaching A Floating Induced Dipole Field via π–π Interactions

Wei Chen, Xuri Huang, Chia-Chung Sun, 2013 .

Hydrogenation: a simple approach to realize semiconductor-half-metal-metal transition in boron nitride nanoribbons.

Wei Chen, Chen-Zhong Li, Shengbai Zhang, 2010, Journal of the American Chemical Society.

Novel metal-[metal oxide]-nonmetal sandwich-like superalkali compounds Li3OMC5H5 (M = Be, Mg, and Ca): How to increase the aromaticity of Li ring?

Chia-Chung Sun, Guangtao Yu, Wei Chen, 2009 .

Nonlinear optical response and transparency of hexagonal boron nitride hybrid graphene nanoribbons

Xuri Huang, Zhongjun Zhou, Guangtao Yu, 2014 .

Constructing a mixed π-conjugated bridge: a simple and effective approach to realize a large first hyperpolarizability in carbon nanotube-based systems

Xuri Huang, Hui Zhang, Guangtao Yu, 2013 .

CO Catalytic Oxidation on Iron-Embedded Graphene: Computational Quest for Low-Cost Nanocatalysts

Zhongfang Chen, Guangtao Yu, Zhen Zhou, 2010 .

Plasmon-enhanced catalysis of photo-induced charge transfer from TCNQF4− to TCNQF42−

Jing Wang, Shuping Xu, Weiqing Xu, 2014 .

The complexant shape effect on first (hyper)polarizability of alkalides Li+(NH2CH3)4M− (M = Li, Na, and K)

Hong-liang Xu, Guangtao Yu, Wei Chen, 2011 .

Structures and considerable static first hyperpolarizabilities: new organic alkalides (M+@n6adz)M'- (M, M'=Li, Na, K; n=2, 3) with cation inside and anion outside of the cage complexants.

Zong‐Jun Li, Y. Aoki, F. Gu, 2008, The journal of physical chemistry. B.

Coupling Mo2 C with Nitrogen-Rich Nanocarbon Leads to Efficient Hydrogen-Evolution Electrocatalytic Sites.

Yuanhui Sun, Guodong Li, T. Asefa, 2015, Angewandte Chemie.

A highly efficient overall water splitting ruthenium-cobalt alloy electrocatalyst across a wide pH range via electronic coupling with carbon dots

Weihua Chen, Shoujun Zhu, Guangtao Yu, 2020, Journal of Materials Chemistry A.

Structures and nonlinear optical properties of lithium-adsorbed polycyclic π-conjugated pentacene systems

Xuri Huang, Guangtao Yu, Wei Chen, 2015, Chemical Research in Chinese Universities.

Introducing the triangular BN nanodot or its cooperation with the edge-modification via the electron-donating/withdrawing group to achieve the large first hyperpolarizability in a carbon nanotube system.

Xuri Huang, Guangtao Yu, Wei Chen, 2017, Physical chemistry chemical physics : PCCP.

Iodine Adsorption in Tetrathiafulvalene-Based Covalent Organic Frameworks

V. Valtchev, Yushan Yan, S. Qiu, 2020 .

Bonding the superalkali M 3 O (M = Li and K): An effective strategy to improve the electronic and nonlinear optical properties of the inorganic B 40 nanocage

Xuri Huang, Guangtao Yu, Wei Chen, 2017 .

Highly Active, Nonprecious Electrocatalyst Comprising Borophene Subunits for the Hydrogen Evolution Reaction.

Xuri Huang, De-jun Wang, P. Zhu, 2017, Journal of the American Chemical Society.

Theoretical investigation on nonlinear optical properties of carbon nanotubes with Stone–Wales defect rings

Xuri Huang, Fang Ma, Guangtao Yu, 2014 .

Constructing (super)alkali-boron-heterofullerene dyads: an effective approach to achieve large first hyperpolarizabilities and high stabilities in M3O-BC59 (M = Li, Na and K) and K@n-BC59 (n = 5 and 6).

Xuri Huang, Guangtao Yu, Wei Chen, 2014, Physical chemistry chemical physics : PCCP.

Theoretical insights and design of intriguing nonlinear optical species involving the excess electron

Xuri Huang, Guangtao Yu, Wei Chen, 2015 .

Theoretical Study on the High HER/OER Electrocatalytic Activities of 2D GeSi, SnSi, and SnGe Monolayers and Further Improvement by Imposing Biaxial Strain or Doping Heteroatoms

Guangtao Yu, Wei Chen, Ying Li, 2022, Molecules.

Electronic Structure and Reactivity of Boron Nitride Nanoribbons with Stone-Wales Defects.

Zhongfang Chen, Guangtao Yu, Zhen Zhou, 2009, Journal of chemical theory and computation.

Janus MoPC Monolayer with Superior Electrocatalytic Performance for the Hydrogen Evolution Reaction.

Meng Tang, Guochun Yang, Guangtao Yu, 2022, ACS applied materials & interfaces.

(Super)alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@P4 and M@C3H6 (M=Li, Na, K and Li3O)

Xuri Huang, Guangtao Yu, Wei Chen, 2013, Journal of Molecular Modeling.

Polypyrrole encapsulating TiB2 as newly-emerged electrocatalyst for highly boosted hydrogen evolution reaction

Guangtao Yu, Dachi Yang, Lijun Zheng, 2019 .

TaIrTe4 Monolayer with Topological Insulator Characteristic: A New and Highly Efficient Electrocatalyst toward Oxygen Reduction Reaction

Guangtao Yu, Wei Chen, Xu-Guang Huang, 2022, The Journal of Physical Chemistry C.

2D RhTe Monolayer: A highly efficient electrocatalyst for oxygen reduction reaction.

Guangtao Yu, Huaxiang Zhu, Mingyue Lv, 2022, Journal of colloid and interface science.

Theoretical study on structures and stability of PC2S isomers

Yi‐hong Ding, Xuri Huang, Chia-Chung Sun, 2006 .

Theoretical study on structures and stability of C4P isomers.

Yi‐hong Ding, Xuri Huang, Chia-Chung Sun, 2006, The journal of physical chemistry. A.

Carbon‐Encapsulated WOx Hybrids as Efficient Catalysts for Hydrogen Evolution

P. Shen, Shengyu Jing, Shibin Yin, 2018, Advanced materials.

Constructing a mixed π-conjugated bridge to effectively enhance the nonlinear optical response in the Möbius cyclacene-based systems.

Wei Chen, Xingang Zhao, Xuri Huang, 2014, Physical chemistry chemical physics : PCCP.

High-index faceted Ni3S2 nanosheet arrays as highly active and ultrastable electrocatalysts for water splitting.

Hui Li, Wei Chen, Tewodros Asefa, 2015, Journal of the American Chemical Society.

Highly efficient catalytic activity for the hydrogen evolution reaction on pristine and monovacancy defected WP systems: a first-principles investigation.

Xuri Huang, Guangtao Yu, Wei Chen, 2018, Physical chemistry chemical physics : PCCP.

Constructing a simple Cone–Chain motif to significantly enhance the first hyperpolarizability of horn-shaped carbon nanocones

Guangtao Yu, Wei Chen, Mengxia Wang, 2021, Physica E: Low-dimensional Systems and Nanostructures.

Doping the alkali atom: an effective strategy to improve the electronic and nonlinear optical properties of the inorganic Al12N12 nanocage.

Xuri Huang, Guangtao Yu, Wei Chen, 2014, Inorganic chemistry.

Alkali metal atom‐aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene)

Chia-Chung Sun, Xu-Ri Huang, Wei Chen, 2011, J. Comput. Chem..

Theoretical study on nonlinear optical properties of the Li+[calix[4]pyrrole]Li−dimer, trimer and its polymer with diffuse excess electrons

Wei Chen, Feng Long Gu, Yuriko Aoki, 2009, J. Comput. Chem..

The nitrogen edge‐doped effect on the static first hyperpolarizability of the supershort single‐walled carbon nanotube

Di Wu, Wei Chen, Yuriko Aoki, 2009, J. Comput. Chem..

Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M2*+TCNQ*- (M=Li, Na, K).

Xuri Huang, Zong‐Jun Li, Hong-liang Xu, 2009, Physical chemistry chemical physics : PCCP.

The Heavier, the Better-Increased First Hyperpolarizabilities in M@Calix[4]pyrrole (M = Na and K)

Xu-Ri Huang, Wei Chen, Xuri Huang, 2011 .

Facile Strategy to Extend Stability of Simple Component-Alumina-Supported Palladium Catalysts for Efficient Methane Combustion.

Yihong Xiao, Lilong Jiang, Yong Zheng, 2020, ACS applied materials & interfaces.

Theoretical study on the [Si, C, N, O] potential energy surface

Chia-Chung Sun, Xu-Ri Huang, Yi-Hong Ding, 2006, J. Comput. Chem..

Tetrathiafulvalene-based covalent organic frameworks for ultrahigh iodine capture†

V. Valtchev, Yushan Yan, S. Qiu, 2021, Chemical science.

Molecular charge transfer via π–π interaction: an effective approach to realize the half-metallicity and spin-gapless-semiconductor in zigzag graphene nanoribbon

Xuri Huang, Yuanhui Sun, Guangtao Yu, 2015 .

Theoretical study of the Si2NO potential energy surface

Yi‐hong Ding, Xuri Huang, Guangtao Yu, 2007 .

Structure and Stability of Isomers of the Promising Interstellar Molecule PC3O

Xuri Huang, Guangtao Yu, Huiling Liu, 2006 .

A Theoretical Study on the Potential Energy Surface of the 1C3 + NO Reaction

Xuri Huang, Guangtao Yu, Caiyun Geng, 2005 .

Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systems

Di Wu, Wei Chen, Zhi-Ru Li, 2011, J. Comput. Chem..

Theoretical study on stability and properties of NC2O isomers.

Yi‐hong Ding, Xuri Huang, Guangtao Yu, 2005, The journal of physical chemistry. A.

Theoretical study on structures and stability of SiCP2 isomers

Xuri Huang, Guangtao Yu, Huiling Liu, 2008 .

Theoretical Study on Structures and Stability of NC3S Isomers

Yi‐hong Ding, Xuri Huang, Guangtao Yu, 2004 .

Bonding and correlation analysis of various Si2CO isomers on the potential energy surface

Xuri Huang, Zhongjun Zhou, Guangtao Yu, 2009 .

Efficient oxygen evolution electrocatalysis in acid by a perovskite with face-sharing IrO6 octahedral dimers

Chenghui Zhang, Ting Wang, Wei Chen, 2018, Nature Communications.

Successive hydrogenation starting from the edge(s): an effective approach to fine-tune the electronic and magnetic behaviors of SiC nanoribbons

Xuri Huang, Guangtao Yu, Wei Chen, 2012 .

Through the Self-Optimization process to achieve high OER activity of SAC catalysts within the framework of TMO3@G and TMO4@G: A High-Throughput theoretical study.

Guangtao Yu, Wei Chen, Qingxian Wang, 2023, Journal of colloid and interface science.

Embedding Group VIII Elements into a 2D Rigid pc-C3N2 Monolayer to Achieve Single-Atom Catalysts with Excellent OER Activity: A DFT Theoretical Study

Ran Liu, Guangtao Yu, Wei Zhang, 2022, Molecules.

High HER Catalytic Activity of Bulk GeP3 System and Its further Improvement by Introducing Monovacancy: A First-Principles Investigation

Guangtao Yu, Wei Chen, Jing Gao, 2021 .

The effects of the formation of Stone-Wales defects on the electronic and magnetic properties of silicon carbide nanoribbons: a first-principles investigation.

Wei Chen, Xuri Huang, Zhiming Shi, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Molecular charge transfer by adsorbing TCNQ/TTF molecules via π-π interaction: a simple and effective strategy to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons.

Xuri Huang, Yuanhui Sun, Hui Zhang, 2015, Physical chemistry chemical physics : PCCP.

Dihalogen edge-modification: an effective approach to realize the half-metallicity and metallicity in zigzag silicon carbon nanoribbons

Xuri Huang, Hui Zhang, Guangtao Yu, 2014 .

The donor/acceptor edge-modification: an effective strategy to modulate the electronic and magnetic behaviors of zigzag silicon carbon nanoribbons.

Wei Chen, Xuri Huang, Guangtao Yu, 2013, Physical chemistry chemical physics : PCCP.

Covalent surface modification with electron-donating/accepting π-conjugated chains to effectively tune the electronic and magnetic properties of zigzag SiC nanoribbons

Xuri Huang, Hui Li, Guangtao Yu, 2017 .

Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons.

Xuri Huang, Hui Li, Guangtao Yu, 2017, Physical chemistry chemical physics : PCCP.

Adsorbing a PVDF polymer via noncovalent interactions to effectively tune the electronic and magnetic properties of zigzag SiC nanoribbons.

Xuri Huang, Yuanhui Sun, Hui Li, 2015, Physical chemistry chemical physics : PCCP.

Efficient oxygen evolution electrocatalysis in acid by a perovskite with face-sharing IrO6 octahedral dimers

Xuri Huang, Wensheng Yan, Guangtao Yu, 2018, Nature Communications.

Theoretical study on structures and stability of triplet SiC3O isomers

Xuri Huang, Guangtao Yu, Chia-Chung Sun, 2007 .

Theoretical study on structures and stability of SiC3S isomers

Xuri Huang, Guangtao Yu, Huiling Liu, 2007, The journal of physical chemistry. A.

Applying surface strain and coupling with pure or N/B-doped graphene to successfully achieve high HER catalytic activity in 2D layered SnP3-based nanomaterials: a first-principles investigation

Xuri Huang, Guangtao Yu, Wei Chen, 2020 .

Unique Electronic Structure in a Porous Ga-In Bimetallic Oxide Nano-Photocatalyst with Atomically Thin Pore Walls.

Xuri Huang, T. Xie, Yuanhui Sun, 2016, Angewandte Chemie.

Theoretical investigation on the high HER catalytic activity of 2D layered GeP3 nanomaterials and its further enhancement by applying the surface strain or coupling with graphene

Xuri Huang, Guangtao Yu, Wei Chen, 2019, Applied Surface Science.

The structures, stabilities, electronic and magnetic properties of fully and partially hydrogenated germanene nanoribbons: A first-principles investigation

Xuri Huang, Hui Zhang, Hui Li, 2017 .

The crucial role of strained ring in enhancing the hydrogen evolution catalytic activity for the 2D carbon allotropes: a high-throughput first-principles investigation

Xuri Huang, Guangtao Yu, Wei Chen, 2019, 2D Materials.

Theoretical Investigation of HER and OER Electrocatalysts Based on the 2D R-graphyne Completely Composed of Anti-Aromatic Carbon Rings

Guangtao Yu, Wei Chen, Cui Li, 2023, Molecules.

Doping P atom with a lone pair: an effective strategy to realize high HER catalytic activity and avoid deactivation under wide H* coverage on 2D silicene and germanene by increasing the structural rigidity.

Guangtao Yu, Huaxiang Zhu, Wei Chen, 2022, Nanoscale.

Increasing Silicon Concentration and Doping Heteroatom to Successfully Realize High HER Catalytic Activity in 2D Metal-Free BSin (n = 1-4) Structures: A First-Principles Study

Guangtao Yu, Wei Chen, Ying Li, 2021, Journal of The Electrochemical Society.

Theoretical design of a series of 2D TM-C3N4 and TM-C3N4@graphene (TM = V, Nb and Ta) nanostructures with highly efficient catalytic activity for the hydrogen evolution reaction.

Xuri Huang, Guangtao Yu, Wei Chen, 2019, Physical chemistry chemical physics : PCCP.

Theoretical insights into the effective hydrogen evolution on Cu3P and its evident improvement by surface-doped Ni atoms.

Xuri Huang, Hui Li, Guangtao Yu, 2018, Physical chemistry chemical physics : PCCP.

Theoretical Study on Structures and Stability of C4P Isomers

Yi‐hong Ding, Xuri Huang, Guangtao Yu, 2005 .

Theoretical investigation on structures, stability and properties of [P, X, Y] (X=C, Si; Y = O, S) isomers

Xuri Huang, Guangtao Yu, Wei Chen, 2013 .

Theoretical study of the [Si, C, P, O] potential energy surface

Xuri Huang, Guangtao Yu, Zhuo-Huan Li, 2007 .

Strong Electron Coupling from the Sub-Nanometer Pd Clusters Confined in Porous Ceria Nanorods for Highly Efficient Electrochemical Hydrogen Evolution Reaction

Wei Chen, X. Qiu, Lirong Zheng, 2019, ACS Applied Energy Materials.

Theoretical investigation on the structures, electronic and magnetic properties of new 2D/1D composite nanosystems by adsorbing superhalogen MnCl3 on the BN monolayer/nanoribbons

Xuri Huang, Guangtao Yu, Wei Chen, 2019, Theoretical Chemistry Accounts.

Tailoring the Electronic and Magnetic Properties of Two-Dimensional Silicon Carbide Sheets and Ribbons by Fluorination

Xuri Huang, B. Yakobson, Zhiming Shi, 2016 .

Host-Guest Interaction Creates Hydrogen-Evolution Electrocatalytic Active Sites in 3d Transition Metal-Intercalated Titanates.

Xuri Huang, Guodong Li, Guangtao Yu, 2018, ACS applied materials & interfaces.

Theoretical predication of the high hydrogen evolution catalytic activity for the cubic and tetragonal SnP systems.

Xuri Huang, Guangtao Yu, Wei Chen, 2019, Physical chemistry chemical physics : PCCP.

Ultra-thin N-doped-graphene encapsulated Ni nanoparticles coupled with MoO2 nanosheets for highly efficient water splitting at large current density

Shichun Mu, Shibin Yin, Guangtao Yu, 2020, Journal of Materials Chemistry A.

Honeycomb Borophene Fragment Stabilized in Polyanionic Sandwich Lithium Salt: A New Type of Two-Dimensional Material with Superconductivity

Liujiang Zhou, Guangtao Yu, Wei Chen, 2020 .

Adsorbing the magnetic superhalogen MnCl3 to realize intriguing half-metallic and spin-gapless-semiconducting behavior in zigzag or armchair SiC nanoribbon

Xuri Huang, Hui Li, Guangtao Yu, 2018, RSC advances.

Realizing diverse electronic and magnetic properties in hybrid zigzag BNC nanoribbons via hydrogenation.

Xuri Huang, Yuanhui Sun, Guangtao Yu, 2016, Physical chemistry chemical physics : PCCP.

Introducing the Triangular Defect to Effectively Engineer the Wide Band Gap of Boron Nitride Nanoribbons with Zigzag and Even Armchair Edges

Xuri Huang, Hui Zhang, Guangtao Yu, 2014 .

Low-loading and ultrasmall Ir nanoparticles coupled with Ni/nitrogen-doped carbon nanofibers with Pt-like hydrogen evolution performance in both acidic and alkaline media

Xiaofeng Lu, Guangtao Yu, Jiaqi Xu, 2023, Chemical Engineering Journal.

Metal-ionic-conductor potassium ferrite nanocrystals with intrinsic superhydrophilic surfaces for electrocatalytic water splitting at ultrahigh current densities

Hongming Yuan, S. Feng, Xuri Huang, 2021 .

Embedding tetrahedral 3d transition metal TM4 clusters into the cavity of two-dimensional graphdiyne to construct highly efficient and nonprecious electrocatalysts for hydrogen evolution reaction.

Xuri Huang, Guangtao Yu, Wei Chen, 2020, Physical chemistry chemical physics : PCCP.

A theoretical study on the structures and electronic and magnetic properties of new boron nitride composite nanosystems by depositing superhalogen Al13 on the surface of nanosheets/nanoribbons.

Xuri Huang, Guangtao Yu, Wei Chen, 2018, Physical chemistry chemical physics : PCCP.

A first-principles investigation on the effect of the divacancy defect on the band structures of boron nitride (BN) nanoribbons

Xuri Huang, Hui Zhang, Guangtao Yu, 2015 .

Hydrogenation: a simple approach to realize semiconductor-half-metal-metal transition in boron nitride nanoribbons.

Shengbai Zhang, Chen-zhong Li, Zhongfang Chen, 2010, Journal of the American Chemical Society.

High-index faceted Ni3S2 nanosheet arrays as highly active and ultrastable electrocatalysts for water splitting.

Yuanhui Sun, Guodong Li, Hui Li, 2015, Journal of the American Chemical Society.

Highly efficient catalytic activity for the hydrogen evolution reaction on pristine and monovacancy defected WP systems: a first-principles investigation.

Xuri Huang, Guangtao Yu, Wei Chen, 2018, Physical chemistry chemical physics : PCCP.

Theoretical insights into the effective hydrogen evolution on Cu3P and its evident improvement by surface-doped Ni atoms.

Xuri Huang, Hui Li, Guangtao Yu, 2018, Physical chemistry chemical physics : PCCP.

Investigation on nonlinear optical properties of ladder-structure polydiacetylenes derivatives by using the elongation finite-field method

Y. Aoki, F. Gu, Guangtao Yu, 2009 .

CN− and NH2− co-decorated graphdiynes: A theoretical investigation

Wei Chen, Guangtao Yu, Ran Jia, 2023, Diamond and Related Materials.