Keywords: ARF; AC; alternating current or asymptotically correct; ADF; Amsterdam density functional; AM1; Austin model 1 semi-empirical method; au; atomic units; BBO; β-barium borate; CC; coupled-cluster; CHF; coupled Hartree-Fock; CI; configuration interaction; CNDO
مقالات ISI ARF (ترجمه نشده)
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Keywords: ARF; QM/MM; quantum mechanics/molecular mechanics; XB; halogen bonding; X; halogen; D; donor group; A; acceptor group; ESP; electrostatic potential; HB; hydrogen bonding; PDB; protein data bank; DFT; density functional theory; RESP; restrained electrostatic po
Selective ion binding and transport by membrane proteins - A computational perspective
Keywords: ARF; ABF; Adaptive Biasing Force; ADP; Adenosine Diphosphate; aHL; alpha-Hemolysin; AMBER; Assisted Model Building with Energy Refinement; AMP; Adenosine Monophosphate; AMOEBA; Atomic Multipole Optimized Energetics for Biomolecular Simulation; ATP; Adenosine T
Keywords: ARF; 2D; Two-Dimensional; 2DEG; Two-Dimensional Electron Gas; 2DPS; Two-Dimensionally-Periodic Slab; 3D; Three-Dimensional; AES; Auger Electron Spectroscopy; AFM; Atomic Force Microscopy; ARUPS; Angle-Resolved Ultraviolet Photoemission Spectroscopy; B3LYP; Bec
Keywords: ARF; Charge Transport; GFET; High-κ Dielectrics; Density Functional Theory (DFT); NEGF; GGA; Gate voltage; Channel Length; ATK -13.8.0 (VNL)
Keywords: ARF; FGFs; fibroblast growth factors; WGD; whole genome duplication; JTT; Jones-Taylor-Thornton; SPR level 5; Subtree-Pruning-Regrafting - Extensive; TM; transmembrane domain; LCR; low complexity region; TS; teleost-specific; FHF; FGF homologous factor
Keywords: ARF; AES; auger electron spectroscopy; AFM; atomic force microscopy; APDBs; antiphase domain boundaries; CEMS; conversion electron Mössbauer spectroscopy; CTR; crystal truncation rod; DBT; distorted bulk truncation; DFT; density functional theory; DFT+U; dens
Keywords: ARF; ACEi; angiotensin-converting enzyme inhibitor; AF; atrial fibrillation; A-II; angiotensin-II; ANP; atrial natriuretic peptide; ARB; angiotensin receptor blocker; BP; blood pressure; BMI; body mass index; BNP; brain natriuretic peptide; CaMKII; calmodulin-
Keywords: ARF; AP-XPS; ambient pressure x-ray photoelectron spectroscopy; AR-MSRI; angle resolved mass spectrometry of recoiled ions; DFT; density functional theory; DRS; direct recoil spectroscopy; FTIR; Fourier transform infrared spectroscopy; GGA; generalized gradien
Keywords: ARF; AA; ascorbic acid; BSE; Bovine spongiform encephalopathies; B3LYP; Becke 3 parameter Lee Yang Parr; BP86; Becke Perdew86; CD; Circular dichroism; CJD; Creutzfeldt-Jakob disease; CPMD; Car-Parrinello molecular dynamics; DFT; Density functional theory;
Small interfering RNA based knock down of acute heat shock and or GGA inducible bovine heat shock protein 70 may interfere invitro expression pattern of TLR2/4 and NOD1/2
Keywords: ARF; Hsp70; PRRs; TLR2/4; NOD1/2; siRNA; GGA;
First principle calculations with SIC correction of Fe-doped CuO compound
Keywords: ARF; Ab-initio calculation; Fe-doped CuO; KKR-CPA; GGA; SIC correction; Half-metalicity;
Magnetic and electronic properties of the intermetallic rare earth transition metal Zinc compound GdFe2Zn20
Keywords: ARF; Intermetallic; Monte Carlo Simulation; Ab-initio; GGA; Spintronic; Magnetic properties;
Computational studies at the density functional theory (DFT) level about the surface functionalization of hexagonal monolayers by chitosan monomer
Keywords: ARF; DFT; density functional theory; GGA; generalized gradient approximation; BSSE; basis set superposition error; RI; resolution of identity; CNT; carbon nanotube; h-BN; hexagonal boron-nitride; SPE; single point energy; PES; potential energy surface; SW; Sto
Topological nature in cubic phase of perovskite CsPbI3: By DFT
Keywords: ARF; CsPbI3; GGA; mbj and newmbj approximations; Spin orbit coupling; Topological inversion; DFT;
A Toolkit for Water Distribution Systems' Simulation Using the Loop Method and High Performance Computing
Keywords: ARF; Water distribution systems; simulation; Epanet; GGA; loop method; multicore; HPC;
Absorption of visible light by GaAs and GaN nanosheets
Keywords: ARF; Electronic structure; GGA; DFT; Nanosheet; Optical properties;
Catalysts screening, optimization and mechanism studies of dimethylhexane-1,6-dicarbamate synthesis from 1,6-hexanediamine and dimethyl carbonate over Mn(OAc)2 catalyst
Keywords: ARF; DFT; Density Functional Theory; DMC; dimethyl carbonate; DNP; doubled numerical basis set with a set of polarization functions; FID; flame ionization detector; GC-MS; gas chromatography-mass spectrometry; HDA; 1,6-hexanediamine; HDC; dimethylhexane-1,
Electronic and optical properties of cubic SrHfO3 at different pressures: A first principles study
Keywords: ARF; GGA; Pressure; Bond length; Hybridization; Energy band gap; Dielectric;
Structural, electronic, optical and elastic properties of the cubic perovskite PbHfO3 through modified Becke-Johnson potential
Keywords: ARF; First-principles calculations; Structural properties; Optoelectronic properties; Elastic constants; GGA; TB-mBJ;
A structural and electronic property of GaAs and Ge and super-lattice GaAs / Ge (001)
Keywords: ARF; DFT; LDA; GGA; Structure bands; Density of states; VBO;
Study of the structural and electronic properties of FeO at the LDA and GGA level
Keywords: ARF; FeO; Density functional theory; Amsterdam density functional; GGA; LDA; Hubbard potential;
Toward better understanding of the support effect: Test cases for CO dissociation on Fen/TiO2(1 1 0), n = 4, 5
Keywords: ARF; VASP; Vienna Ab-initio Simulation Package; PAW; Pseudopotential Augmented-Wave; DFT; Density Functional Theory; GGA; generalized gradient approximation; PW91; Perdew-Wang 1991; SD; total spin density; CI-NEB; climbing image nudged elastic band; MEP; Minim
Spectroscopic ellipsometry thin film and first-principles calculations of electronic and linear optical properties of [(C9H19NH3)2PbI2Br2] 2D perovskite
Keywords: ARF; Ellipsometry; FL-APW; GGA; Band structure; DOS; Optoelectronic properties;
Theoretical investigation of adsorption of gas molecules on Li metal adsorbed at H-site of graphene: A search for graphene based gas sensors
Keywords: ARF; Graphene; Adsorption; Gas; DFT; GGA; SIESTA;
Regulation of intracellular trafficking and secretion of adiponectin by myosin II
Keywords: ARF; GLUT4; TGN; PIP2; ER-endoplasmic reticulum; GGA-golgi localizing gamma-adaptin ear homology ARF-binding proteins; GLUT4; glucose transporter 4; TGN; trans golgi network; PIP2; phosphatidylinositol 4,5-bisphosphate; PM; plasma membrane; HDM; high density m
Targeting chaperones, heat shock factor-1, and unfolded protein response: Promising therapeutic approaches for neurodegenerative disorders
Keywords: ARF; 17-AAG; 17-(allylamino)-17-demethoxygeldanamycin (tanespimycin); 17-DMAG; 17- dimethylaminoethylamino-17-demethoxygeldanamycin (alvespimycin); AAV; adeno-associated virus; Aβ; amyloid-β; AD; Alzheimer's disease; ALS; amyotrophic lateral sclerosis; APP;
Density functional study of cyanogen (C2N2) sensing using OH functionalized fullerene (C60) and germanium-fullerene (Ge60)
Keywords: ARF; GGA; Fullerene; C2N2; Functionalization; Sensor;
Comparative study of accurate experimentally determined and calculated band gap of amorphous ZnO layers
Keywords: ARF; Thin films; UV transmittance; Thickness; X-ray diffraction; Band gap energy; MBJ; GGA; ZnO layer
FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu4Sb12
Keywords: ARF; GGA; Filled skutterudite; Seebeck coefficient; DOS; Figure of merit
Ab initio investigation of helium in Y2Ti2O7: Mobility and effects on mechanical properties
Keywords: ARF; NCs; nanoclusters; NFAs; nanostructured ferritic alloys; DFT; density functional theory; GGA; generalized gradient approximation; PBE; Perdew, Berke and Ernzerhoff;
Prediction of metallic and half-metallic structure and elastic properties of Fe2Ti1âxMnxAl Heusler alloys
Keywords: ARF; Elastic properties; Half-metallic; Heusler alloys; GGA; First-principles; Quaternary alloys;
Study of properties of (Mg, Al)-codoped ZnO with GGA and mBJ approximations
Keywords: ARF; Zn1−x−yMgxAlyOZn1−x−yMgxAlyO; GGA; mBJ; Structural properties; Optical properties; Electrical properties
FP-LAPW investigation of mechanical and thermodynamic properties of X2O (X = Na and K) under pressure and temperature effects
Keywords: ARF; Anti-fluorite: Na2O and K2O; FP-LAPW; GGA; Structural properties; Thermodynamics properties
Characterization of the novel mutant A78T-HERG from a long QT syndrome type 2 patient: Instability of the mutant protein and stabilization by heat shock factor 1
Keywords: ARF; LQTS; long QT syndrome; HERG; human-ether-a-go-go-related gene; HS; heat shock; HSP; heat shock protein; HSF; heat shock factor; GGA; geranyl geranyl acetone; Long QT syndrome; Human ether-a-go-go-related gene; Heat shock factor;
Atomic diffusion mediated by vacancy defects in pure and transition element (TM)-doped (TMÂ =Â Ti, Y, Zr or Hf) L12 Al3Sc
Keywords: ARF; AS; antistructure sublattice mechanism; ASB; antistructure bridge mechanism; CI-NEB; climbing image nudged elastic band method; DFT; density functional theory; DOS; density of states; GGA; generalized gradient approximation; MEP; minimum energy paths; NNJ
Comprehensive assessment of myositis-specific autoantibodies in polymyositis/dermatomyositis-associated interstitial lung disease
Keywords: ARF; Polymyositis; Dermatomyositis; Myositis-specific autoantibody; Interstitial pneumonia; ARS; MDA5; ARS; aminoacyl tRNA-synthetase; BAL; bronchoalveolar lavage; CADM; clinically amyopathic dermatomyositis; CT; computed tomography; DM; dermatomyositis; GGA;
Structural stability, electronic and magnetic behaviour of spin-polarized YCoVZ (ZÂ =Â Si, Ge) and YCoTiZ (ZÂ =Â Si, Ge) Heusler alloys
Keywords: ARF; Heusler alloys; GGA; Spin-polarized; Band structures; Magnetic behaviour;
Adsorption of carbon dioxide (CO2) at S functionalized boron nitride (BN) and aluminum nitride (AlN) nanotubes (9, 0): A quantum chemical investigation
Keywords: ARF; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; HLG; HOMO-LUMO gap; DFT; density functional theory; B3LYP; Becke 3-parameter Lee Yang and Parr; BNNT; boron nitride nanotube; AlNNT; aluminum nitride nanotube; BSSE; ba
Comparative first principles study of ZnO doped with group III elements
Keywords: ARF; GGA; TB-mBJ; Boltzmann theory; Al doped ZnO; Ga doped ZnO; In doped ZnO;
Structures and energetics of lithium adatom and its dimer on graphene-a DFT study
Keywords: ARF; Graphene; Adsorption; Cluster; DFT; SIESTA; GGA;
Effect of polymorphism within miRNA-1606 gene on growth and carcass traits in chicken
Keywords: ARF; miRNA; microRNA; SNP; single nucleotide polymorphism; PCR-RFLP; polymerase chain reaction-restriction fragment length polymorphism; qRT-PCR; quantitative real-time polymerase chain reaction; Pri-miRNA; primary miRNA; Pre-miRNA; precursor miRNA; gga; Gallu
The first principle study: Electronic and optical properties in Bi2Se3
Keywords: ARF; Bi2Se3; GGA; Electronic structure; Charge density; Partial density of state; Optical properties;
Study of electronic and optical properties of Bi0.5Na0.5TiO3, BiTiO3, NaTiO3 crystals using full potential linear argumented plane wave method
Keywords: ARF; NaTiO3; BiTiO3 and Bi0.5Na0.5TiO3 compounds; GGA; FP-LAPW method; Kramer–Kronig transformations
Theoretical investigation of structures and energetics of sodium adatom and its dimer on graphene: DFT study
Keywords: ARF; Graphene; Cluster; Sodium; DFT; SIESTA; GGA;
Generating magnetic response and half-metallicity in GaP via dilute Ti-doping for spintronic applications
Keywords: ARF; Half metallicity; DFT; FPLAPW method; GGA; Spintronics; DMS;
Mixed alkali and alkaline-earth borate Li2Sr4B12O23 single crystal
Keywords: ARF; Mixed alkali and alkaline-earth; Borate Li2Sr4B12O23; Optical properties; DFT; LDA; GGA; MBJ
Emerging ground and excited state dipole moments and external electric field effect on electronic structure. A solvatochromism and theoretical study on 2-((phenylimino)methyl)phenol derivatives
Keywords: ARF; Schiff base; Dipole moment; Solvatochromic shift; Electric field; Density of state; LSER; DFT; LDA; GGA;
Perovskite oxides MRuO3 (M = Sr, Ca and Ba): Structural distortion, electronic and magnetic properties with GGA and GGA-modified Becke–Johnson approaches
Keywords: ARF; Oxides; GGA; GGA-modified Becke–Johnson; Computational approaches
Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe
Keywords: ARF; Half-metallic; Magnetic moment; Band structure; FP-LAPW; GGA;