Keywords: هارتبری فوک; Confined atoms; Dielectric continuum; Exact solution; Hartree-Fock; Basis set;
مقالات ISI هارتبری فوک (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: هارتبری فوک; Dye-sensitized solar cell; Spectrum; Hartree-Fock; Density functional theory;
Selective ion binding and transport by membrane proteins - A computational perspective
Keywords: هارتبری فوک; 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
Synthesis, structural characterization and spectroscopic studies of bis tetramethylammonium hexabromostannate [N(CH3)4]2SnBr6
Keywords: هارتبری فوک; Crystal structure; PXRD; EDS analysis; Raman and IR spectroscopy; Hartree-Fock; DFT; Chemical synthesis;
Molecular insight into mutation-induced conformational change in metastasic bowel cancer BRAF kinase domain and its implications for selective inhibitor design
Keywords: هارتبری فوک; DFG-in; Asp-Phe-Gly-in; DFG-out; Asp-Phe-Gly-out; GAFF; general AMBER force field; HF; Hartree-Fock; MD; molecular dynamics; MM/GBSA; molecular mechanics/generalized Born surface area; PDB; protein data bank; PME; particle mesh Ewald; MBC; metastasic bowe
Effect of Cu and Zn ion-exchange locations on mordenite performance in dimethyl ether carbonylation
Keywords: هارتبری فوک; DME carbonylation; Mordenite; Copper; Zinc; Nanoparticles; Ion exchange; BAS; Brønsted acid site; DRIFTS; diffuse reflectance infrared Fourier transform spectroscopy; HF; Hartree-Fock; HK; Horvath-Kawazoe (pore-size distribution); IR; infrared (spectrosc
Study of H1 spin lattice relaxation and dielectric relaxation in Poly(propylene glycol) system
Keywords: هارتبری فوک; Poly(propylene glycol); Time domain reflectometry(TDR); Dielectric relaxation; NMR spin lattice relaxation time; Hartree-fock;
The crystallographic, spectroscopic and theoretical studies on (E)-2-(((4-chlorophenyl)imino)methyl)-5-(diethylamino)phenol and (E)-2-(((3-chlorophenyl)imino)methyl)-5-(diethylamino)phenol molecules
Keywords: هارتبری فوک; Salicylideneaniline; Isomer; Schiff base; Single crystal X-ray structures; DFT calculations; Hartree-Fock;
Synthesis, structural characterization and theoretical studies of a new Schiff base 4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl) imino)methyl)phenol
Keywords: هارتبری فوک; Schiff bases; Pyrazole; DFT; Hartree-Fock; NMR; FT-IR;
Conformational preferences and structural analysis of hypermodified nucleoside, peroxywybutosine (o2yW) found at 37th position in anticodon loop of tRNAPhe and its role in modulating UUC codon-anticodon interactions
Keywords: هارتبری فوک; O2yW PBG; Peroxywybutosine; ASL; Anticodon stem loop; MD; Molecular Dynamics; HF; Hartree-Fock; DFT; Density Functional Theory; RM1; Recife Model 1; tRNA; Peroxywybutosine (o2yW); RM1; MD simulations; ASL; Codon-anticodon interactions;
Characteristics of methylammonium ion (CH3NH3+) in aqueous electrolyte solution: An ONIOM-XS MD simulation study
Keywords: هارتبری فوک; ONIOM-XS MD; Methylammonium ion; Hydrogen bonds; Aqueous solution; Hartree-Fock;
Characterization of the Fâ-water and Clâ-water hydrogen bonds in aqueous solution: From “interior” (I) to “surface” (S) states
Keywords: هارتبری فوک; Halide anions; Hydrogen bonds; ONIOM-XS MD; Hartree-Fock; Structure-making; Structure-breaking;
Hartree-Fock, molecular docking, spectral, kinetic and antitumor considerations for cobalt, nickel, palladium and platinum (II)-bis carbothiohydrazide complexes
Keywords: هارتبری فوک; Schiff base; Hartree-Fock; Molecular docking; Spectral; TEM; Antitumor;
The versatile ruthenium(II/III) tetraazamacrocycle complexes and their nitrosyl derivatives
Keywords: هارتبری فوک; acn; acetonitrile; 4-acpy; pyridine-4-acetyl; acv; (acyclovir), 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6H-purin-6-one); am(m)ine; ammine, amine, and/or tetraazamacrocycle; ampy; 2-aminomethylpyridine; [15]aneN4; 1,4,8,12-tetraazacyclopentadecane;
Recent advances in η2-disilene and η2-disilyne mononuclear transition metal complexes and related compounds
Keywords: هارتبری فوک; 2-Ad; 2-adamantylidene; cod; 1,5-cyclooctadiene; Cp; η5-cyclopentadienyl; Cp*; η5-pentamethylcyclopentadienyl; Cy; cyclohexyl; dcpe; 1,2-bis(dicyclohexylphosphino)ethane; DCD; Dewar-Chatt-Duncanson; DFT; density functional theory; DMAP; 4-(dimethyla
FT-IR and FT-Raman investigation, computed vibrational intensity analysis and computed vibrational frequency analysis on m-Xylol using ab-initio HF and DFT calculations
Keywords: هارتبری فوک; m-Xylol; FT-IR; FT-Raman; Vibrational frequencies; Hartree-fock; Substituted benzenes; DFT analysis
Single walled MgF2 nanotubes
Keywords: هارتبری فوک; 81.07.De; 31.15A; 31.15E; 71.15; Nanotubes; Ab initio; MgF2; Huzinaga basis set; B3LYP; Hartree-Fock;
Etching reaction of methylchloride molecule on the GaAs (0 0 1)-2 Ã 4 surface
Keywords: هارتبری فوک; GaAs; Etching; Adsorption; STM; Hartree-Fock;
Molecular structure and vibrational assignment of 2-,4-,6-methylquinoline by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations
Keywords: هارتبری فوک; Ab initio calculations; Hartree-Fock; DFT; Quinaldine; 2-,4-,6-Methylquinoline; Vibrational frequencies;