Keywords: انرژی های اتصال; Magnesium isotopes; Binding energies; Mass radii; Magnetic moments; GCM; Beyond mean field theories;
مقالات ISI انرژی های اتصال (ترجمه نشده)
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Keywords: انرژی های اتصال; Structures; Binding energies; Charge-transfer energies; EOM-CCSD spin-spin coupling constants; Traditional hydrogen bonds;
Keywords: انرژی های اتصال; Traditional and chlorine-transferred halogen bonds; Carbenes; Binding energies; Charge-transfer energies; Bonding properties; EOM-CCSD spin-spin coupling constants;
Keywords: انرژی های اتصال; Lanthanides; Transition metals; Binding energies; Vacuum level; Electronic structure;
Keywords: انرژی های اتصال; Binding energies; Halo-nuclei; Three-body system; Carbon-22; Faddeev equation
Keywords: انرژی های اتصال; DFT; 6-Carboxypurine; Copper-mediated nucleobase pair; Zinc-mediated nucleobase pair; Binding energies;
Keywords: انرژی های اتصال; Tyrosine kinase inhibitors; Nilotinib; Imatinib; Quantum mechanics; Binding energies; Error assessment
Keywords: انرژی های اتصال; Relativistic mean field; Time-odd fields; Binding energies; O-Ca isotopes; Odd-even staggering;
Keywords: انرژی های اتصال; Carnosine; DFT; Binding energies; Metal ions; Oxaliplatin; Carboplatin
Keywords: انرژی های اتصال; Isovector vs. isoscalar pairing; HFB theory; Shell model; Binding energies; Rotational bands; Beta decay
Solute - ã111ã interstitial loop interaction in α-Fe: A DFT study
Keywords: انرژی های اتصال; DFT; Dislocation loops; Solute atoms; Binding energies; Fe alloys;
Donor impurity binding energies of coaxial GaAs/AlxGa1âxAs cylindrical quantum wires in a parallel applied magnetic field
Keywords: انرژی های اتصال; Donor impurity; Binding energies; Cylindrical quantum wires; Confining electric potential; Magnetic field;
Binding energies of the 1s22s22pj states in boronlike argon
Keywords: انرژی های اتصال; Highly charged ions; QED corrections; Correlation effects; Binding energies; Ionization energies;
Hydrogen atom mobility, kinetic isotope effects and tunneling on interstellar ices (Ih and ASW)
Keywords: انرژی های اتصال; Astrochemistry; Hydrogen; Deuterium; Surface diffusion; Kinetic isotope effect; Rate constant; Tunneling; Barrier height; Transition state theory; Icy grain; Crystalline ice; Amorphous solid water; Binding energies;
Facile encapsulation of hydroxycamptothecin nanocrystals into zein-based nanocomplexes for active targeting in drug delivery and cell imaging
Keywords: انرژی های اتصال; NPs; nanoparticles; HCPT; hydroxycamptothecin; PFA; folate-conjugated polydopamine; NCs; nanocomplexes; DDSs; drug delivery systems; PDA; polydopamine; DNC; drug nanocrystals; SAS; supercritical anti-solvent; BUDP; built-in ultrasonic dialysis process; FA
The effects of refractory elements on Ni-excesses and Ni-depletions at γ(f.c.c.)/γâ²(L12) interfaces in model Ni-based superalloys: Atom-probe tomographic experiments and first-principles calculations
Keywords: انرژی های اتصال; Ni-based superalloys; Interfacial excesses; Binding energies; Atom-probe tomography; First-principles calculations;
How the change of the ligand from L = porphine, P2â, to L = P4-substituted porphine, P(P)42â, affects the electronic properties and the M-L binding energies for the first-row transition metals M = Sc-Zn: Comparative study
Keywords: انرژی های اتصال; P4-substituted transition-metal-porphyrins; Density functional theory; Electronic properties; NBO analysis; Binding energies;
Anionic complexes of Fâ and Clâ with substituted methanes: Hydrogen, halogen, and tetrel bonds
Keywords: انرژی های اتصال; Structures; Binding energies; Charge-transfer energies; EOM-CCSD spin-spin coupling constants;
Fixed points of the SRG evolution and the on-shell limit of the nuclear force
Keywords: انرژی های اتصال; Nuclear force; Similarity renormalization group; Binding energies;
Influence of the functionalization of imidazole on its CO2 uptake efficiency. A theoretical contribution
Keywords: انرژی های اتصال; Zeolite Imidazole Frameworks (ZIFs); Imidazoles; Ab-initio, DFT, MP2 methods; CO2 capture; Binding energies; Dispersion forces;
Two new copper and nickel complexes of pyridine-2,6-dicarboxylic acid N-oxide and their proton transferred salts: Solid state and DFT insights
Keywords: انرژی های اتصال; Pyridine-2,6-dicarboxylic acid N-oxide; Binding energies; Proton transfer; Solid state; DFT; Crystal engineering
Influences of strain on binding energies of excitons in InAs/GaAs quantum dot molecules
Keywords: انرژی های اتصال; Quantum dot molecule; Strain; Binding energies
Statins in therapy: Understanding their hydrophilicity, lipophilicity, binding to 3-hydroxy-3-methylglutaryl-CoA reductase, ability to cross the blood brain barrier and metabolic stability based on electrostatic molecular orbital studies
Keywords: انرژی های اتصال; Statins; Electrostatics; Amphiphilicity; Binding energies; Metabolism
DFT-D investigation of the interaction between Ir (III) based photosensitizers and small silver clusters Agn (n = 2-20, 92)
Keywords: انرژی های اتصال; Dispersion interaction; Density functional theory; Organic/inorganic hybrid systems; Binding energies;
First principles study of the binding energies of pure metals using FP-LAPW method
Keywords: انرژی های اتصال; Core hole; Binding energies; Ab-initio calculations; Ionization energies; XPS experiments;
Reprint of “Binding energies determined from kinetic energy release measurements following the evaporation of single molecules from the molecular clusters H+(H2O)n, H+(NH3)n and H+ (CH3OH)n”
Keywords: انرژی های اتصال; Binding energies; Ion clusters; Water; Ammonia; Methanol;
Binding energies determined from kinetic energy release measurements following the evaporation of single molecules from the molecular clusters H+(H2O)n, H+(NH3)n and H+(CH3OH)n
Keywords: انرژی های اتصال; Binding energies; Ion clusters; Water; Ammonia; Methanol
Accurate free atom-solid binding energy shifts for Au and Ag
Keywords: انرژی های اتصال; Electron spectroscopy; Binding energies; Core-level shifts; Noble metals;
Atom-solid 3p level binding energy shift of transition metals Cr, Mn, Fe, Co, and Ni
Keywords: انرژی های اتصال; 79.60.Bm; Atom-solid shift; Binding energies; Transition metals; Photoelectron spectroscopy;
A theoretical study of the molecular structures and vibrational spectra of the N2O⋯(HF)2
Keywords: انرژی های اتصال; Nitrous oxide; Theoretical calculations; Hydrogen bonds; Binding energies
Binding of carboxylates to gold nanoparticles: A theoretical study of the adsorption of formate on Au20
Keywords: انرژی های اتصال; DFT; Gold nanoparticles; Carboxylate; Binding energies; COSMO;
Accurate measurement of the T-shaped and linear Arâ¯I2(X,νâ³=0) binding energies using vibronic-specific I2(B, ν) fragment velocity-map imaging
Keywords: انرژی های اتصال; Van der Waals complexes; Binding energies; Velocity map imaging; VMI; SFVI; Laser-induced fluorescence; LIF; ArI2; Rare gas-dihalogen complexes;
Electronic structure, bonding, and properties of SnmGen (m + n ⩽ 5) clusters: A DFT study
Keywords: انرژی های اتصال; Binary clusters of tin and germanium; Binding energies; Reactivity descriptors; Fragmentation energies;
Metal impurities in crystallographic voids of beta-rhombohedral boron lattice: Binding energies and electron levels
Keywords: انرژی های اتصال; Beta-rhombohedral boron; Crystallographic voids; Metal impurities; Binding energies; Electron energy levels;
Atomic and molecular adsorption on Pd(111)
Keywords: انرژی های اتصال; Density functional theory; Palladium; Catalysis; Adsorption; Binding energies; Vibrational frequencies; Diffusion;
Theoretical study on structures, binding energies and vibrational spectra of M+(H2O)2Ar (MÂ =Â Cu, Ag, Au)
Keywords: انرژی های اتصال; M+(H2O)2Ar (MÂ =Â Cu, Ag, Au) complexes; Binding energies; Infrared spectra; Isomers;
Constraints on two-neutron separation energy in the Borromean 22C nucleus
Keywords: انرژی های اتصال; Binding energies; Faddeev equation; Three-body;
Discovery and investigation of heavy neutron-rich isotopes with time-resolved Schottky spectrometry in the element range from thallium to actinium
Keywords: انرژی های اتصال; New isotopes; Binding energies; Schottky mass spectrometry; Half-lives; Stored exotic nuclei; A>200;
Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain
Keywords: انرژی های اتصال; Galectin-1; Quantum chemical calculations; Binding energies; Hydrogen-bonding interactions;
Ab initio study of Kr in hcp Ti: Diffusion, formation and stability of small Kr–vacancy clusters
Keywords: انرژی های اتصال; 71.20.Be; 71.15.Mb; 71.15.Nc; 66.30.J−; 61.72.J−Ab initio; Clusters; Kr; Ti; Bubbles; Binding energies
Computation of the oscillator strength and absorption coefficients for the intersubband transitions of the spherical quantum dot
Keywords: انرژی های اتصال; Spherical quantum dot; Binding energies; Oscillator strength; Linear and third-order nonlinear absorption coefficients; QGA and HFR method
Molecular dynamics study of binding energies, mechanical properties, and detonation performances of bicyclo-HMX-based PBXs
Keywords: انرژی های اتصال; Molecular dynamics (MD); Polymer-bonded explosive (PBX); Binding energies; Mechanical property; Detonation performance;
Lithium and sodium cation binding of cyclopentadienyl anions: Electronic effects of cyclopentadienyl substitution
Keywords: انرژی های اتصال; Cp-cation complexes; Binding energies; Quadrupole moment; Hammett constants; Metal charge
Bridge water mediates nevirapine binding to wild type and Y181C HIV-1 reverse transcriptase—Evidence from molecular dynamics simulations and MM-PBSA calculations
Keywords: انرژی های اتصال; HIV-1 reverse transcriptase; Non-nucleoside reverse transcriptase inhibitors; Molecular dynamics simulations; Bridge water molecule; Binding energies
Oxindole-Schiff base copper(II) complexes interactions with human serum albumin: Spectroscopic, oxidative damage, and computational studies
Keywords: انرژی های اتصال; Copper(II) complexes; Human serum albumin; Spectroscopy; Oxidative damage; Binding energies; CDA; DFT
Nuclear capture at rest of Îâ hyperons
Keywords: انرژی های اتصال; 21.80.+a; 21.10.Dr; 25.80.Pw; Nuclear reactions; 12C; 14N; 16O(Îâ,X); Îâ capture at rest; measured; particle tracks following hypernucleus production; subsequent decay; deduced; double-Î and twin-Î hypernuclei production; binding energies; Hybrid
Towards a new Gogny force parameterization: Impact of the neutron matter equation of state
Keywords: انرژی های اتصال; 21.10.-k; 21.30.-x; 21.10.Dr; 21.65.MnNuclear structure; Hartree–Fock–Bogoliubov; Gogny interaction; Neutron equation of state; Binding energies
Structure and electronic properties of Pdn clusters and their interactions with single S atom studied by density-functional theory
Keywords: انرژی های اتصال; Pdn clusters; Pdnâ1S clusters; Structure; Electronic properties; Density-functional theory; Binding energies; Fragment energies; HOMO-LUMO gap;
A novel crystallographic and improved computational study of three ligands of lead ion complex
Keywords: انرژی های اتصال; Lariat crown ether; SDD; CEP-121G; LanL2DZ; Binding energies; Binding enthalpies
Structural and electronic properties of stable Aun (n = 2-13) clusters: A density functional study
Keywords: انرژی های اتصال; Gold clusters; Density functional theory; Binding energies; Ionization potentials; Hardness;