Ушбу ишга иқтибос қилган ишлар

64 та иш

Иш: Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

Exploring electron energy dependencies in the formation of surface charge on ZnO crystals
Utkirjon Sharopov, Kamoliddin Samiev, Akbarjon To'raev +14
МақолаZnO doping and propertiesVacuum20248 иқтибос
ABI
Probing the physical properties of Sr3AsX3 (X = F and Br) perovskite compounds for prospective solar cell applications employing the DFT framework
Ali Algahtani, Amina, Fida Rehman +8
МақолаPerovskite Materials and ApplicationsInorganic Chemistry Communications20246 иқтибос
ABI
A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study
Zosiamliana Renthlei, M. Prasad, Juluru Sivakumar +7
МақолаGlass properties and applicationsACS Omega20233 иқтибос
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
МақолаMetal-Organic Frameworks: Synthesis and ApplicationsDalton Transactions20162 иқтибос
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
МақолаMembrane Separation TechnologiesApplied Catalysis B: Environmental20222 иқтибос
ABI
DFT-Based Investigation of Opto-Electronic, Mechanical, and Thermoelectric Properties of Sr2YBiO6 for Green Energy Applications
Aparna Dixit, Arti Saxena, Mumtaz Manzoor +6
МақолаAdvanced Thermoelectric Materials and DevicesJournal of Inorganic and Organometallic Polymers and Materials20252 иқтибос
ABI
<scp>LAX</scp> phases: A family of novel stable layered materials, informatics‐based discovery
Ehsan Alibagheri, Mohammad Khazaei, Mehdi Estili +5
МақолаMXene and MAX Phase MaterialsInfoMat20252 иқтибос
ABI
Synergistic effect by supported activated carbon between functional groups and metal oxygen vacancies: enhancing ibuprofen degradation by improving ozone mass transfer
Junda Lai, Zizheng Huangfu, Jiewen Xiao +11
МақолаCatalytic Processes in Materials ScienceEnvironmental Science Water Research & Technology20242 иқтибос
ABI
Electronic structure, structural and optical properties of thermally evaporated CdTe thin films
S. Lalitha, Smagul Karazhanov, P. Ravindran +3
МақолаChalcogenide Semiconductor Thin FilmsPhysica B Condensed Matter20061 иқтибос
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
МақолаAdvanced Chemical Physics StudiesThe Journal of Physical Chemistry C20121 иқтибос
ABI
Exploring the effect of partial B-site Al3+–Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N
Mirabbos Hojamberdiev, Ronald Vargas, Zukhra C. Kadirova +2
МақолаElectronic and Structural Properties of OxidesMaterials Advances20221 иқтибос
ABI
Theoretical Investigation of Lead Perovskite PbXO3 (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach
Zosiamliana Renthlei, L. Celestine, Lalrin Kima +7
МақолаPerovskite Materials and ApplicationsEnergy & Fuels20231 иқтибос
ABI
High thermoelectric and opto-electronic properties of Ba3NX3 (X=F, Cl) perovskite: Insights from DFT computation
Amnah Mohammed Alsuhaibani, Amina, Fida Rehman +10
МақолаPerovskite Materials and ApplicationsRadiation Physics and Chemistry20241 иқтибос
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
МақолаAdvancements in Battery MaterialsComputational and Theoretical Chemistry20261 иқтибос
ABI
Ab Initio Study Of Double Oxides ZnX 2 O 4 (X=Al, Ga, In) Having Spinel Structure
Smagul Karazhanov, P. Ravindran
МақолаZnO doping and propertiesJournal of the American Ceramic Society20101 иқтибос
ABI
Effect of oxygen vacancy and surface plasmon resonance: a photocatalytic activity study on Ag/Bi4Ti3O12 nanocomposites
Shiping Li, Xiaobing Bian, Jianzhi Gao +4
МақолаAdvanced Photocatalysis TechniquesJournal of Materials Science Materials in Electronics20171 иқтибос
ABI
Dissociation mechanism of H2 molecule on the Li2O/hydrogenated-Li2O (111) surface from first principles calculations
Xianggang Kong, You Yu, Shenggui Ma +3
МақолаAmmonia Synthesis and Nitrogen ReductionRSC Advances20171 иқтибос
ABI
Classification of hydrides according to features of band structure
Smagul Karazhanov, U. Sheripov, A. Ulyashin
МақолаHydrogen Storage and MaterialsThe Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics20090 иқтибос
ABI
A multi-scale approach for performance assessment of hydrogenated graphene Field-Effect Transistors
Gianluca Fiori, Sébastien Lebègue∥, A. Betti +4
МақолаGraphene research and applications20100 иқтибос
ABI
Density Functional Investigation of the Adsorption of Ethanol–Water Mixture on the Pt(111) Surface
Polina Tereshchuk, Juarez L. F. Da Silva
МақолаAdvanced Chemical Physics StudiesThe Journal of Physical Chemistry C20130 иқтибос
ABI
Structural instabilities and mechanical properties of U2Mo from first principles calculations
Liu Ben-Qiong, Xiaoxi Duan, Guangai Sun +2
МақолаBoron and Carbon Nanomaterials ResearchPhysical Chemistry Chemical Physics20140 иқтибос
ABI
First principles study of electronic structure, structural and optical properties of Mg3Si2O5(OH)4
G.A. Adebayo, Zh. Zhanabergenov, U. Ernazarov +2
МақолаGlass properties and applicationsApplied Clay Science20140 иқтибос
ABI
Dynamics and stability of icosahedral Fe–Pt nanoparticles
Paweł T. Jochym, Jan Łażewski, M. Sternik +1
Мақолаnanoparticles nucleation surface interactionsPhysical Chemistry Chemical Physics20150 иқтибос
ABI
Embedded atom model for the liquid U–10Zr alloy based on density functional theory calculations
Ning Wang, Tao Jiang, Yanqiu Yang +4
МақолаThermodynamic and Structural Properties of Metals and AlloysRSC Advances20150 иқтибос
ABI
First-principles study of line-defect-embedded zigzag graphene nanoribbons: electronic and magnetic properties
Zhaoyong Guan, Si Chen, Shuanglin Hu +1
МақолаGraphene research and applicationsPhysical Chemistry Chemical Physics20160 иқтибос
ABI

Ушбу ишга иқтибос қилган ишлар

Exploring electron energy dependencies in the formation of surface charge on ZnO crystals

Probing the physical properties of Sr3AsX3 (X = F and Br) perovskite compounds for prospective solar cell applications employing the DFT framework

A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio 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

DFT-Based Investigation of Opto-Electronic, Mechanical, and Thermoelectric Properties of Sr2YBiO6 for Green Energy Applications

<scp>LAX</scp> phases: A family of novel stable layered materials, informatics‐based discovery

Synergistic effect by supported activated carbon between functional groups and metal oxygen vacancies: enhancing ibuprofen degradation by improving ozone mass transfer

Electronic structure, structural and optical properties of thermally evaporated CdTe thin films

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

Exploring the effect of partial B-site Al<sup>3+</sup>–Mg<sup>2+</sup> dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO<sub>2</sub>N

Theoretical Investigation of Lead Perovskite PbXO<sub>3</sub> (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

High thermoelectric and opto-electronic properties of Ba3NX3 (X=F, Cl) perovskite: Insights from DFT computation

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

Ab Initio Study Of Double Oxides ZnX <sub>2</sub> O <sub>4</sub> (X=Al, Ga, In) Having Spinel Structure

Effect of oxygen vacancy and surface plasmon resonance: a photocatalytic activity study on Ag/Bi4Ti3O12 nanocomposites

Dissociation mechanism of H<sub>2</sub> molecule on the Li<sub>2</sub>O/hydrogenated-Li<sub>2</sub>O (111) surface from first principles calculations

Classification of hydrides according to features of band structure

A multi-scale approach for performance assessment of hydrogenated graphene Field-Effect Transistors

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

Structural instabilities and mechanical properties of U<sub>2</sub>Mo from first principles calculations

First principles study of electronic structure, structural and optical properties of Mg3Si2O5(OH)4

Dynamics and stability of icosahedral Fe–Pt nanoparticles

Embedded atom model for the liquid U–10Zr alloy based on density functional theory calculations

First-principles study of line-defect-embedded zigzag graphene nanoribbons: electronic and magnetic properties