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Weihua Wang · SciRah

Researcher profile · Semantic Scholar

Weihua Wang

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Weihua Wang — researcher profile on SciRah

h-index: 18
Works: 78
Citations: 1,133

Most-cited papers

Study of the glass transition temperature and the mechanical properties of PET/modified silica nanocomposite by molecular dynamics simulation
Yu-Hua Wang, Weihua Wang, Zhiqiang Zhang, Liancai Xu +1 more
2016149 citations
Semantic Scholar
Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N2 to NH3: a density functional theory study
Qianyi Cui, Gang-Qiang Qin, Weihua Wang, Geethalakshmi K. R. +2 more
2019Journal of Materials Chemistry A98 citations Open access
Semantic Scholar
Novel two-dimensional MOF as a promising single-atom electrocatalyst for CO2 reduction: A theoretical study
Qianyi Cui, Gang-Qiang Qin, Weihua Wang, K. Geethalakshmi +2 more
202079 citations Open access
Semantic Scholar
Electric field controlled CO2 capture and CO2/N2 separation on MoS2 monolayers.
Qiao Sun, Gang-Qiang Qin, Ying-Ying Ma, Weihua Wang +3 more
2016Nanoscale57 citations
Semantic Scholar
First-Principles Study of Electrocatalytically Reversible CO2 Capture on Graphene-like C3 N.
Gang-Qiang Qin, Qianyi Cui, Weihua Wang, Ping Li +2 more
2018ChemPhysChem51 citations
Semantic Scholar
Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper : a DFT and molecular dynamics study
Weihua Wang, Zhen Li, Qiao Sun, Ai-Jun Du +4 more
201250 citations
Semantic Scholar
Effects of different functional groups in graphene nanofiber on the mechanical property of polyvinyl alcohol composites by the molecular dynamic simulations
Yu-Hua Wang, Ge Yang, Weihua Wang, Shuyun Zhu +3 more
2019Journal of Molecular Liquids45 citations
Semantic Scholar
Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO2 conversion
Qianyi Cui, Gang-Qiang Qin, Weihua Wang, Li-Xiang Sun +2 more
2019Beilstein Journal of Nanotechnology41 citations Open access
Semantic Scholar
Transition Metal Diborides: A New Type of High‐performance Electrocatalysts for Nitrogen Reduction
Gang-Qiang Qin, Qianyi Cui, Ai-Jun Du, Weihua Wang +1 more
2019ChemCatChem37 citations
Semantic Scholar
Investigations of coupling characters in ionic liquids formed between the 1-ethyl-3-methylimidazolium cation and the glycine anion.
Z. Mou, Ping Li, Yu-Xiang Bu, Weihua Wang +2 more
2008Journal of Physical Chemistry B35 citations
Semantic Scholar
Insights into the Reaction Mechanism of Criegee Intermediate CH2OO with Methane and Implications for the Formation of Methanol.
Kaining Xu, Weihua Wang, Wenjing Wei, Wen-Ling Feng +2 more
2017Journal of Physical Chemistry A33 citations Open access
Semantic Scholar
CO2 capture and separation from N2/CH4 mixtures by Co@B8/Co@B8(-) and M@B9/M@B9(-) (M = Ir, Rh, Ru) clusters: a theoretical study.
Weihua Wang, Xiao-Xiao Zhang, Ping Li, Qiao Sun +3 more
2015Journal of Physical Chemistry A31 citations
Semantic Scholar
Nitrogen removal from natural gas using solid boron : A first-principles computational study
Qiao Sun, Meng Wang, Zhen Li, Ping Li +3 more
201326 citations Open access
Semantic Scholar
Adsorption performance of the functional COFs for removal of bisphenol A: Molecular dynamic simulations
Yu-Hua Wang, Weihua Wang, Zhiqiang Zhang, Ping Li
2023Journal of Molecular Liquids25 citations
Semantic Scholar
Theoretical studies on the imine germylenoid HNGeNaF and its insertion reaction with R–H (R = F, OH, NH2, CH3)
Xiao-Jun Tan, Weihua Wang, Ping Li, Qiufen Wang +2 more
200824 citations
Semantic Scholar
The sorption and separation mechanism of CO2 in covalent organic frameworks with different aligned structures: DFT and molecular dynamic simulations
Yu-Hua Wang, Weihua Wang, Zhiqiang Zhang, Ping Li
2022Applications of Surface Science23 citations
Semantic Scholar
The capture of ·H and ·OH radicals by vitamin C and implications for the new source for the formation of the anion free radical.
Ping Li, Zhitao Shen, Weihua Wang, Zhi-Ying Ma +3 more
2010Physical Chemistry, Chemical Physics - PCCP22 citations
Semantic Scholar
Fabrication and characterization of Pd/Ag alloy hollow spheres by the solvothermal method
Weihua Wang, Bin Zhao, Ping Li, Xiao-Jun Tan
200819 citations
Semantic Scholar
Insights into the mechanism of the reaction between tetrachloro-p-benzoquinone and hydrogen peroxide and their implications in the catalytic role of water molecules in producing the hydroxyl radial.
Ping Li, Weihua Wang, Qiao Sun, Zhen Li +3 more
2013ChemPhysChem18 citations
Semantic Scholar
The evolution of the thermodynamic property of graphene oxide nanofiber coated poly(vinyl alcohol) resin surface by the molecular dynamic simulations
Yu-Hua Wang, Weihua Wang, Shuyun Zhu, Ge Yang +2 more
202016 citations
Semantic Scholar
Insights into the one-electron reduction behavior of tetrachloro- o -benzoquinone: a DFT and molecular dynamics study
Chao Guo, Weihua Wang, Wen-Ling Feng, Ping Li
201715 citations Open access
Semantic Scholar
Theoretical studies on the alkylidene germylenoid H2C=GeLiF and its insertion reaction with R-H (R = F, OH, NH2, CH3)
Xiao-Jun Tan, Weihua Wang, Ping Li, Fei Liu
200914 citations
Semantic Scholar
Theoretical study of the ring expansion reaction mechanism of cyclopropenylidene with azetidine
Xiao-Jun Tan, Weihua Wang, Qiao Sun, Ying-Qi Jing +1 more
2014Journal of Molecular Modeling11 citations
Semantic Scholar
A DFT study on the reaction mechanism between tetrachloro-o-benzoquinone and H2O2 and an alternative reaction approach to produce the hydroxyl radical
Ping Li, Chao Guo, Wen-Ling Feng, Qiao Sun +1 more
201710 citations Open access
Semantic Scholar
An identification of the C–C bonding spin adduct in the spin trapping of N-methyl benzohydroxamic acid radical by 5,5-dimethyl-1-pyrroline N-oxide
Wen-Ling Feng, Cong Ren, Weihua Wang, Chao Guo +2 more
2016Theoretical Chemistry accounts10 citations
Semantic Scholar
Theoretical studies on the coupling interactions in H2SO4···HOO˙···(H2O)n (n = 0-2) clusters: toward understanding the role of water molecules in the uptake of HOO˙ radical by sulfuric acid aerosols.
Ping Li, Zhi-Ying Ma, Weihua Wang, Y. Zhai +3 more
2011Physical Chemistry, Chemical Physics - PCCP10 citations
Semantic Scholar
The mechanisms study of the porous graphene for the purification of the mixed gases: A multi-scale computational method
Yu-Hua Wang, Weihua Wang, Shuyun Zhu, Lihua Guo +2 more
20189 citations
Semantic Scholar
Theoretical studies on the spin trapping of the 2-chloro-5-hydroxy-1,4-benzoquinone radical by 5,5-dimethyl-1-pyrroline N-oxide (DMPO): the identification of the C–O bonding spin adduct
Wen-Ling Feng, Cong Ren, Weihua Wang, Chao Guo +2 more
20169 citations
Semantic Scholar
A DFT study on the electron affinity of tetrachloro-p-benzoquinone: Toward to understanding its electron-accepting ability in solution
Ping Li, Weihua Wang, Haitao Sun, Siwei Bi
20139 citations
Semantic Scholar
Theoretical studies on the interaction mechanisms between tetrachloro-p-benzoquinone and hydrogen peroxide
Ping Li, Weihua Wang, Siwei Bi, Haitao Sun
2013Structural Chemistry9 citations
Semantic Scholar
Theoretical studies on the electron capture properties of the H2SO4...HOO˙ complex and its implications as an alternative source of HOOH.
Ping Li, Zhi-Ying Ma, Weihua Wang, Rui Song +4 more
2011Physical Chemistry, Chemical Physics - PCCP9 citations
Semantic Scholar
Coupling interactions between sulfurous acid and the hydroperoxyl radical.
Ping Li, Zhiyun Ma, Weihua Wang, Zhitao Shen +3 more
2010ChemPhysChem9 citations
Semantic Scholar
Theoretical studies on the structures and properties of doped graphenes with and without an external electrical field
Yu-Hua Wang, Weihua Wang, Shuyun Zhu, Ge Yang +2 more
2019RSC Advances7 citations Open access
Semantic Scholar
Theoretical insights into the reaction mechanism between tetrachloro-o-benzoquinone and N-methyl benzohydroxamic acid
Weihua Wang, Chao Guo, Wen-Ling Feng, Qiao Sun +1 more
20177 citations Open access
Semantic Scholar
Theoretical insights into the reaction mechanisms between 2,3,7,8-tetrachlorodibenzofuran and the methylidyne radical
Wenjing Wei, Weihua Wang, Kaining Xu, Wen-Ling Feng +2 more
2018RSC Advances6 citations Open access
Semantic Scholar
Strong chemisorption of CO on M@Bn− (M = Co, Ir, Rh, Ru, Ta, Nb, n = 8–10) clusters: an implication for wheel boron clusters as CO gas detectors
Cong Ren, Weihua Wang, Chao Guo, Ping Li +4 more
20156 citations
Semantic Scholar
Explorations of the nature of the coupling interactions between vitamin C and methylglyoxal: a DFT study
Ping Li, Y. Zhai, Weihua Wang, Zhi-Ying Ma +2 more
20116 citations
Semantic Scholar
Probing the imine silylenoid HN=SiNaF and its insertions reaction with R–H (R=F, OH, NH2, CH3) using DFT
Weihua Wang, Ping Li, Xiao-Jun Tan, Qiufen Wang +2 more
20086 citations
Semantic Scholar
Theoretical studies on the properties of uracil and its dimer upon thioketo substitution
Weihua Wang, Na-Li Wang, Ping Li, Yu-Xiang Bu +2 more
20086 citations
Semantic Scholar
Adsorption performance of MXenes with terminating groups (−O, −(OH) and −F) and interlayer spacing for bisphenol A: The density functional theory and molecular dynamic simulations
Yu-Hua Wang, Weihua Wang, Zhiqiang Zhang, Ping Li
2025Journal of Molecular Liquids5 citations
Semantic Scholar
The theoretical study of mechanical property and thermostability analysis of poly(vinyl alcohol)/graphene oxide nanofiber composites with different architecture: Molecular dynamics simulation
Yu-Hua Wang, Weihua Wang, Ge Yang, Zhiqiang Zhang +1 more
2021Polymer Composites5 citations
Semantic Scholar
Functionalized boron nitride monolayers as promising materials for uranyl ion capture: A first-principles study
Gang-Qiang Qin, Weihua Wang, Ai-Jun Du, Qiao Sun
20205 citations Open access
Semantic Scholar
Theoretical Insights into the Reaction Mechanism between 2,3,7,8-Tetrachlorodibenzofuran and Hydrogen Peroxide: A DFT Study
Nana Bai, Weihua Wang, Yun Zhao, Wen-Ling Feng +1 more
2019ACS Omega5 citations Open access
Semantic Scholar
Theoretical Insights into the Interaction Mechanisms between Nitric Acid and Nitrous Oxide Initiated by an Excess Electron.
Yun Zhao, Weihua Wang, Wen-Ling Feng, Wen-Liang Wang +1 more
2018Journal of Physical Chemistry A5 citations Open access
Semantic Scholar
Theoretical study on the reaction mechanism of cyclopropenylidene with azacyclopropane: ring expansion process
Xiao-Jun Tan, Weihua Wang, Ying-Qi Jing, Fang Wang +1 more
2014Chemical Monthly5 citations
Semantic Scholar
Theoretical study of the structure and photoelectrical properties of tellurium (Te) doped graphene with the external electrical field
Yu-Hua Wang, Weihua Wang, Shuyun Zhu, Ge Yang +2 more
20194 citations
Semantic Scholar
Theoretical Study on the Mechanism of the Addition Reaction between Cyclopropenylidene and Formaldehyde
Xiao-Jun Tan, Zhen Li, Qiao Sun, Ping Li +1 more
20124 citations Open access
Semantic Scholar
A theoretical study on the mechanism of the addition reaction between carbene and epoxyethane
Xiao-Jun Tan, Ping Li, Weihua Wang, Geng-Xiu Zheng +1 more
20094 citations
Semantic Scholar
DFT studies of the phosphinidene derivative HPNaF and its insertion reaction with R–H(R=F, OH, NH2, CH3)
Xiao-Jun Tan, Weihua Wang, Ping Li, Xiu-Li Yang +3 more
20074 citations
Semantic Scholar
Controllable synthesis of non-layered two-dimensional plate-like CuGaSe2 materials for optoelectronic devices
Wen-Ling Feng, Yutong Zhao, Di Zhao, Wen-Jian Wang +5 more
2021RSC Advances3 citations Open access
Semantic Scholar

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