Ushbu ishga iqtibos qilgan ishlar

58 ta ish

Ish: Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Synthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole
Guzal Nuralieva, Mushtariy Alieva, Batirbay Torambetov +8
MaqolaMetal complexes synthesis and propertiesJournal of Molecular Structure20255 iqtibos
ABI
Effect of chemical modification on electronic transport properties of carbyne
G. R. Berdiyorov, Umedjon Khalilov, Hicham Hamoudi +1
MaqolaOchiq kirishMolecular Junctions and NanostructuresJournal of Computational Electronics20213 iqtibos
ABI
Two-dimensional metallic Si2BC as a promising and high-performance anode material for magnesium-ion batteries: A DFT study
Qamar Abuhassan, Mohamed Abu Shuheil, Luma Hussain Saleh +8
MaqolaAdvancements in Battery MaterialsComputational and Theoretical Chemistry20263 iqtibos
ABI
An aminopyrimidine-functionalized cage-based metal–organic framework exhibiting highly selective adsorption of C2H2 and CO2 over CH4
Jingjing Jiao, Li Dou, Huimin Liu +6
MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsDalton Transactions20162 iqtibos
ABI
Molecular levels unveil the membrane fouling mitigation mechanism of a superpotent N-rGO catalytic ozonation membrane: Interfacial catalytic reaction pathway and induced EfOM transformation reactions
Zilong Song, Zhenbei Wang, Jun Ma +12
MaqolaMembrane Separation TechnologiesApplied Catalysis B: Environmental20222 iqtibos
ABI
Investigation of aluminum nitride monolayer with biphenylene network as a potential negative electrode for magnesium ion battery
Chou‐Yi Hsu, Ali B.M. Ali, Hasan Ali Alsailawi +7
MaqolaAdvancements in Battery MaterialsJournal of Energy Storage20252 iqtibos
ABI
First-principles and molecular dynamics insights into interfacial interactions of CrTe2/h-BN van der Waals heterostructures for enhanced anchoring in magnesium-ion batteries
Nagendra P. Yadav, Ghada Al-Assi, Muthanna K. Kareem +8
Maqola20262 iqtibos
ABI
Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction
Polina Tereshchuk, Juarez L. F. Da Silva
MaqolaAdvanced Chemical Physics StudiesThe Journal of Physical Chemistry C20121 iqtibos
ABI
Electronic transport of CNT-encapsulated carbyne
G. R. Berdiyorov, G. Eshonqulov, Hicham Hamoudi
MaqolaGraphene research and applicationsComputational Materials Science20201 iqtibos
ABI
Atomic level mechanisms of graphene healing by methane-based plasma radicals
Umedjon Khalilov, Maksudbek Yusupov, G. Eshonqulov +2
MaqolaGraphene research and applicationsFlatChem20231 iqtibos
ABI
Enhancing the H2S and SO2 sensing capabilities of WS2 nanosheets by transition metal (Mo, Nb, Zr) adsorption: A DFT study
Fadhil Faez, Farag M. A. Altalbawy, Prakash Kanjariya +6
MaqolaGas Sensing Nanomaterials and SensorsComputational and Theoretical Chemistry20251 iqtibos
ABI
Exploring transition metal-based electrocatalysts for carbon dioxide reduction: Towards enhanced product
Narinderjit Singh Sawaran Singh, Maher Ali Rusho, Akmal Abilkasimov +8
MaqolaCO2 Reduction Techniques and CatalystsChemical Physics Letters20251 iqtibos
ABI
A Comparative DFT Study of the Adsorption of SF6 Decomposition Gas Species (SO2, SO2F2, and SOF4) on Si- and Al-Modified MoSTe Nanosheets: Application to Gas Sensors
Qamar Abuhassan, Ahmed Aldulaimi, Omayma Salim Waleed +8
Maqola2D Materials and ApplicationsJournal of Electronic Materials20261 iqtibos
ABI
Evaluation of graphene like SiC2 as an electrode material for Ca-ion batteries: A DFT study
Ali B.M. Ali, Narinderjit Singh Sawaran Singh, Subbulakshmi Ganesan +8
MaqolaAdvancements in Battery MaterialsSilicon20261 iqtibos
ABI
Lithium-decorated porous BC 2 P monolayer: a novel high-capacity material for efficient and reversible hydrogen molecule storage
Qamar Abuhassan, Luma Hussain Saleh, G. PadmaPriya +8
MaqolaBoron and Carbon Nanomaterials ResearchNew Journal of Chemistry20261 iqtibos
ABI
Metal-decorated carbon-doped BN fullerenes as highly efficient materials for solid-state hydrogen storage: insights from DFT calculations
Qamar Abuhassan, Luma Hussain Saleh, G. PadmaPriya +8
MaqolaBoron and Carbon Nanomaterials ResearchNew Journal of Chemistry20261 iqtibos
ABI
Potential application of CrTe2/h-BN double-layered heterostructures as anode materials for Li-ion batteries: A combined density functional theory and molecular dynamics study
Qamar Abuhassan, Feras Alnaimat, Mustafa Mudhafar +7
Maqola20261 iqtibos
ABI
Strain effect on the electronic transport properties of carbyne
G. Eshonqulov, G. R. Berdiyorov, Hicham Hamoudi
MaqolaOchiq kirish20191 iqtibos
ABI
Density Functional Investigation of the Adsorption of Ethanol–Water Mixture on the Pt(111) Surface
Polina Tereshchuk, Juarez L. F. Da Silva
MaqolaOchiq kirishAdvanced Chemical Physics StudiesThe Journal of Physical Chemistry C20130 iqtibos
ABI
CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations
G. R. Berdiyorov, Hasan M. Abdullah, Mohammed Al Ezzi +3
MaqolaOchiq kirishGraphene research and applicationsAIP Advances20160 iqtibos
ABI
Effect of Surface Symmetry on the Dissociative Adsorption of Water on Gallium Oxynitride
G. R. Berdiyorov, Ahsanulhaq Qurashi, G. Eshonqulov +1
MaqolaSemiconductor materials and devicesThe Journal of Physical Chemistry C20170 iqtibos
ABI
Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings
Sergey Pyrlin, Nicholas D. M. Hine, Arjan W. Kleij +1
MaqolaOchiq kirishMolecular Junctions and NanostructuresSoft Matter20180 iqtibos
ABI
Electronic transport calculations for CO2 adsorption on calcium-decorated graphene nanoribbons
F. Boltayev, G. Eshonqulov, G. R. Berdiyorov
MaqolaGraphene research and applicationsComputational Materials Science20180 iqtibos
ABI
Effect of vacancy defects on the electronic transport properties of an Ag–ZnO–Pt sandwich structure
G. R. Berdiyorov, F. Boltayev, G. Eshonqulov +1
MaqolaOchiq kirishZnO doping and propertiesJournal of Computational Electronics20210 iqtibos
ABI
The possibility of Eriochrome black T dye removal from wastewater by using BC3 nanotube; quantum chemical study
Saade Abdalkareem Jasim, Nargiza Kamolova, Ghulam Yasin +4
Maqola20220 iqtibos
ABI

Ushbu ishga iqtibos qilgan ishlar

Synthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole

Effect of chemical modification on electronic transport properties of carbyne

Two-dimensional metallic Si2BC as a promising and high-performance anode material for magnesium-ion batteries: A DFT study

An aminopyrimidine-functionalized cage-based metal–organic framework exhibiting highly selective adsorption of C<sub>2</sub>H<sub>2</sub> and CO<sub>2</sub> over CH<sub>4</sub>

Molecular levels unveil the membrane fouling mitigation mechanism of a superpotent N-rGO catalytic ozonation membrane: Interfacial catalytic reaction pathway and induced EfOM transformation reactions

Investigation of aluminum nitride monolayer with biphenylene network as a potential negative electrode for magnesium ion battery

First-principles and molecular dynamics insights into interfacial interactions of CrTe2/h-BN van der Waals heterostructures for enhanced anchoring in magnesium-ion batteries

Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction

Electronic transport of CNT-encapsulated carbyne

Atomic level mechanisms of graphene healing by methane-based plasma radicals

Enhancing the H2S and SO2 sensing capabilities of WS2 nanosheets by transition metal (Mo, Nb, Zr) adsorption: A DFT study

Exploring transition metal-based electrocatalysts for carbon dioxide reduction: Towards enhanced product

A Comparative DFT Study of the Adsorption of SF6 Decomposition Gas Species (SO2, SO2F2, and SOF4) on Si- and Al-Modified MoSTe Nanosheets: Application to Gas Sensors

Evaluation of graphene like SiC2 as an electrode material for Ca-ion batteries: A DFT study

Lithium-decorated porous BC <sub>2</sub> P monolayer: a novel high-capacity material for efficient and reversible hydrogen molecule storage

Metal-decorated carbon-doped BN fullerenes as highly efficient materials for solid-state hydrogen storage: insights from DFT calculations

Potential application of CrTe2/h-BN double-layered heterostructures as anode materials for Li-ion batteries: A combined density functional theory and molecular dynamics study

Strain effect on the electronic transport properties of carbyne

Density Functional Investigation of the Adsorption of Ethanol–Water Mixture on the Pt(111) Surface

CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

Effect of Surface Symmetry on the Dissociative Adsorption of Water on Gallium Oxynitride

Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings

Electronic transport calculations for CO2 adsorption on calcium-decorated graphene nanoribbons

Effect of vacancy defects on the electronic transport properties of an Ag–ZnO–Pt sandwich structure

The possibility of Eriochrome black T dye removal from wastewater by using BC3 nanotube; quantum chemical study