Keywords: انرژی تفکیک پذیری; AA10; auxiliary activity family 10, cellulose- and/or chitin-active bacterial PMO; AA11; auxiliary activity family 11, chitin-active fungal PMO; AA13; auxiliary activity family 13, starch-active fungal PMO; AA9; Auxiliary activity family 9, cellulose-acti
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Keywords: انرژی تفکیک پذیری; Iridium complexes; Trans-effect; Theoretical calculations; Bond dissociation energy;
Styrene energetics and characterization of its conjugate base: An example of isotopic labeling gone awry
Keywords: انرژی تفکیک پذیری; α-Styryl radical; Hydrogen-deuterium exchange; Bond dissociation energy; Gas-phase energetics; Styrene;
Chemistry is about energy and its changes: A critique of bond-length/bond-strength correlations
Keywords: انرژی تفکیک پذیری; Badger's rule; Bond dissociation energy; Bond length; Chemical bond; Force constants;
Keywords: انرژی تفکیک پذیری; Octane; Knock; Auto-ignition; Gasoline; Downsizing; AKI; anti knock index; BDE; bond dissociation energy; bTDC; before top dead center; CFR; cooperative fuels research; CN; cetane number; EP; ethyl propionate; FAME; fatty acid methyl ester; FBRU; full-boi
Keywords: انرژی تفکیک پذیری; AGET; activators generated by electron transfer; AIBN; azobisisobutyronitrile; ARGET; activators regenerated by electron transfer; ATRP; atom transfer radical polymerization; BDE; bond dissociation energy; BPMODA; bis(2-pyridylmethyl)octadecylamine; BPN;
Keywords: انرژی تفکیک پذیری; Graphene; Carbon tetrabromide; Chemical vapor deposition; High yield; Bond dissociation energy;
Keywords: انرژی تفکیک پذیری; Antioxidant; Anti-proliferative; Apoptosis; Dahlia variabilis; Diabetes mellitus; Polyphenol; ADP; adenosine diphosphate; BDE; bond dissociation energy; BHT; butylated hydroxytoluene; COX; cyclooxygenase; DPPH; diphenyl-2-picrylhydrazyl; EGFR; epidermal g
Keywords: انرژی تفکیک پذیری; DFT; density functional theory; B3LYP; Becke, three-parameter, Lee-Yang-Parr; BDE; bond dissociation energy; IP; ionization potential; ZPE; zero point energy; NBO; natural bond orbital; IC50; the half-maximal inhibitory concentration; DPPH; 2,2-diphen
Keywords: انرژی تفکیک پذیری; Nafion; Hydrophilic silica; Trace radical; Infrared spectroscopy; Density functional theory; Bond dissociation energy;
Keywords: انرژی تفکیک پذیری; Quantum chemical calculation; Trifluoromethanesulfonate; Chemical degradation; Trace radical; Hydrogen fluoride; Bond dissociation energy;
Keywords: انرژی تفکیک پذیری; Density functional theory; Stability; Bond dissociation energy; Molecular electrostatic potential;
Keywords: انرژی تفکیک پذیری; GC derivatives; Thermal stability; Thermal pyrolysis; TG–FTIR; Bond dissociation energy
High level ab initio thermochemistry of XeF radical
Keywords: انرژی تفکیک پذیری; Xenon monofluoride; Ab initio calculations; Standard enthalpy of formation; Bond dissociation energy; Coupled clusters theory;
The natural food colorant Peonidin from cranberries as a potential radical scavenger - A DFT based mechanistic analysis
Keywords: انرژی تفکیک پذیری; OS; Oxidative Stress; ROS; Reactive Oxygen Species; RNS; Reactive Nitrogen Species; PG; Pelargonidin; CY; Cyanidin; DP; Delphinidin; PN; Peonidin; PT; Petunidin; MA; Malvidin; DFT; Density Functional Theory; HF; Hartree Fock; HAT; Hydrogen Atom Transfer;
Chrysin: Sources, beneficial pharmacological activities, and molecular mechanism of action
Keywords: انرژی تفکیک پذیری; Passifloraceae; Passiflora caerulea; Chrysin; Pharmacological activities; Bioavailability; Molecular docking; AC; adenylyl cyclase; AGEs; advanced glycation end products; ACR; acrylamide; AHR; aryl hydrocarbon receptor; AMPK; AMP-activated protein kinase;
Accurate prediction of bond dissociation energies of large n-alkanes using ONIOM-CCSD(T)/CBS methods
Keywords: انرژی تفکیک پذیری; Bond dissociation energy; n-Alkane; ONIOM; CCSD(T)/CBS;
Improved antifouling ability of thin film composite polyamide membrane modified by a pH-sensitive imidazole-based zwitterionic polyelectrolyte
Keywords: انرژی تفکیک پذیری; AFM; Atomic force microscopy; AIBA; 2,2â²-azobis(2-methylpropionamidine)dihydrochloride; ATR-FTIR; Attenuated total reflectance Fourier transform infrared; BDE; Bond dissociation energy; BPA; 3-bromopropionic acid; BSA; Bovine serum albumin; DI; Deionize
Theoretically predicted divalent silicon(0) compounds: Structures and chemical bonding of silylone in molybdenum pentacarbonyl complexes [Mo(CO)5-Si(XCpâ)2] (Xâ¯=â¯B-Tl)
Keywords: انرژی تفکیک پذیری; Silylone; Molybdenum; Energy decomposition analysis; DFT; Donor-acceptor interactions; Bond dissociation energy;
Accurate theoretical method for homolytic cleavage of CSn bond: A benchmark approach
Keywords: انرژی تفکیک پذیری; Stille reaction; CSn bond; DFT; Benchmarking; Bond dissociation energy;
Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach
Keywords: انرژی تفکیک پذیری; DMSO; Dimethyl Sulfoxide; Cur; Curcumin; CurEN-M2+; Enol Curcumin N â M2+ (where N = 1, 2, and 3: M2+ = Mn2+, Fe2+ and Zn2+); BDE; Bond dissociation energy; IP; Ionization energy; HOMO; Highest Occupied Molecular Orbital; LUMO; Lowest Unoccupied M
Study of the thermal degradation of benzene-containing glycerol carbonate derivatives by a combined TG-FTIR and theoretical calculation
Keywords: انرژی تفکیک پذیری; Glycerol carbonate derivatives; TG-FTIR; Bond dissociation energy; Thermal stability; Polysubstitution;
The chemical biology of HNO signaling
Keywords: انرژی تفکیک پذیری; Nitroxyl; Azanone; Thiols; Nitrogen oxides; RSSH; hydropersulfides; DTT; dithiothreitol; GPx; glutathione peroxidase; BDE; bond dissociation energy; NHE; normal hydrogen electrode; metmyoglobin; MbFe3+; methemoglobin; HbFe3+; ferrous myoglobin; MbFe2+; sG
Benchmark study of bond dissociation energy of SiX (XF, Cl, Br, N, O, H and C) bond using density functional theory (DFT)
Keywords: انرژی تفکیک پذیری; Bond dissociation energy; DFT; Benchmarking; SiX; Geometry optimization;
Hassle free synthesis of nanodimensional Ni, Cu and Zn sulfides for spectral sensing of Hg, Cd and Pb: A comparative study
Keywords: انرژی تفکیک پذیری; Nanoparticles; Heavy metal ions; Sensors; Optical band gap; Bond dissociation energy;
Anti-knock quality of sugar derived levulinic esters and cyclic ethers
Keywords: انرژی تفکیک پذیری; ASTM; American society for testing and materials; aTDC; after top dead center; BDE; bond dissociation energy; bTDC; before top dead center; CFR; cooperative fuel research; CN; cetane number; DCN; derived cetane number; EL; ethyl levulinate; EP; ethyl Prop
Synthesis, theoretical studies and molecular docking of a novel chlorinated tetracyclic: (Z/E)-3-(1,8-dichloro-9,10-dihydro-9,10-ethanoanthracen-11-yl)acrylaldehyde
Keywords: انرژی تفکیک پذیری; Tetracyclic; Density functional theory; Average local ionization energies; Bond dissociation energy; Molecular docking; Antidepressant;
Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study
Keywords: انرژی تفکیک پذیری; Benchmark study; Density functional theory; Bond dissociation energy; Deviations; Pearson's correlation;
Displacement of Cl substituent in chlorofluorotoluene in corona discharge
Keywords: انرژی تفکیک پذیری; Displacement mechanism; Spectroscopy; Corona discharge; 2-Chloro-6-fluorobenzyl radical; 2-Chloro-6-fluorotoluene; Bond dissociation energy;
Spectroscopic evidence of α,α-dimethylbenzyl radicals in the gas phase
Keywords: انرژی تفکیک پذیری; Spectroscopy; α,α-Dimethylbenzyl radical; Radical generation; Electronic energy; Bond dissociation energy;
A dataset of homolytic C-Cl bond dissociation energies obtained by means of W1w theory
Keywords: انرژی تفکیک پذیری; Chloroalkane; W1w theory; Homolytic cleavage; Bond dissociation energy;
Homolytic C–Br bond dissociation energies obtained by means of the G4 thermochemical protocol
Keywords: انرژی تفکیک پذیری; Bromoalkane; G4 theory; Homolytic cleavage; Bond dissociation energy; Nucleobase
Theoretical investigation on thermal aging mechanism and the aging effect on mechanical properties of HTPB-IPDI polyurethane
Keywords: انرژی تفکیک پذیری; HTPB-IPDI; Bond dissociation energy; Thermal aging; Mechanical properties;
Theoretical study of poly(azolyl)borane radical anions
Keywords: انرژی تفکیک پذیری; DFT; density functional theory; NBO; natural bond orbital; LB; Lewis base; BDE; bond dissociation energy; az; azolyl; Pyrr; pyrrolyl; Indo; indolyl; Pyra; pyrazolyl; Imi; imidazolyl; Inda; indazolyl; Benimi; benzimidazolyl; tria124; 1,2,4-triazolyl; tria1
Assessment of quantum chemical methods for the calculation of homolytic N-F bond dissociation energies
Keywords: انرژی تفکیک پذیری; N-fluoro; Homolytic cleavage; Bond dissociation energy; DFT; Gaussian-n;
Mechanism for toluene detection of flower-like ZnO sensors prepared by hydrothermal approach: Charge transfer
Keywords: انرژی تفکیک پذیری; Hydrothermal route; Toluene; Bond dissociation energy; Charge transfer;
Influence of borate structure on the thermal stability of boron-containing phenolic resins: A DFT study
Keywords: انرژی تفکیک پذیری; Phenolic resin; Density functional theory; Borate structure; Thermal stability; Bond dissociation energy;
Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of CF3CHFCF2OCF3 with OH radicals and Cl atoms and fate of alkoxy radical at 298 K
Keywords: انرژی تفکیک پذیری; Hydrogen abstraction; Isodesmic reactions; Bond dissociation energy; Atmospheric lifetime; Hydrofluorocarbon radical decomposition
Redox chemistry and chemical biology of H2S, hydropersulfides, and derived species: Implications of their possible biological activity and utility
Keywords: انرژی تفکیک پذیری; sGC; soluble guanylate cyclase; NHE; normal hydrogen electrode; MbFeIII; methemoglobin; HbI; H2S-binding hemoglobin; MPO; myeloperoxidase; HbFeII-O2; oxyhemoglobin; sulfHb; sulfhemoglobin; sulfMb; sulfmyoglobin; CcO; cytochrome c oxidase; SQR; sulfide:q
Crystal structures, infrared spectra, thermal stabilities and burning properties of RDX derivatives: A computational study
Keywords: انرژی تفکیک پذیری; Density functional theory; Oxidant; Infrared spectrum; Bond dissociation energy; Burning rate;
Density functional theory study on (Mg(BH4))n (n = 1-4) clusters as a material for hydrogen storage
Keywords: انرژی تفکیک پذیری; Density functional theory; Natural bond orbital; Bond dissociation energy; (Mg(BH4)2)n (n = 1-4) clusters;
DFT studies on trinitromethyl- or dinitromethyl-modified derivatives of RDX and β-HMX
Keywords: انرژی تفکیک پذیری; Trinitromethyl or dinitromethyl group; Density functional theory; Heats of formation; Detonation properties; Strain energy; Bond dissociation energy;
S6 Isomer of C60(CF3)12: Synthesis, properties and thermodynamic functions
Keywords: انرژی تفکیک پذیری; Combustion calorimetry; Enthalpy of formation; Heat capacity; Bond dissociation energy; Trifluoromethylfullerene; Density functional theory; Fullerene polyadducts;
NNO2 bond dissociation energies in acetonitrile: An assessment of contemporary computational methods
Keywords: انرژی تفکیک پذیری; Density functional theory; Polarized continuum model; N-Nitrosulfonamide compound; Bond dissociation energy; Substituent effects
Computational studies on thermodynamic properties, detonation properties and bond dissociation energies for polydifluoroaminopurine compounds
Keywords: انرژی تفکیک پذیری; Polydifluoroaminopurines; Density functional theory; Heats of formation; Detonation properties; Bond dissociation energy
An experimental and theoretical study on structural parameters and energetics in ionization and dissociation of cobalt tricarbonyl nitrosyl
Keywords: انرژی تفکیک پذیری; Cobalt tricarbonyl nitrosyl; Co(CO)3NO; Dissociative ionization; Appearance energy; Bond dissociation energy; Structural parameters
Application of self consistent reaction field theory to thermally induced exothermic reaction in energetic molecules
Keywords: انرژی تفکیک پذیری; Density functional theory; Continuum model of liquids; Bond dissociation energy;
Stability of functionalized C60 paramagnetic dimers and monomers
Keywords: انرژی تفکیک پذیری; C60; C60 dimers; Ferromagnetism; Bond dissociation energy; Density functional theory;
Adsorption and surface reaction of bis-diethylaminosilane as a Si precursor on an OH-terminated Si (0Â 0Â 1) surface
Keywords: انرژی تفکیک پذیری; Bond dissociation energy; Adsorption; Surface reaction; Bis-diethylaminosilane; Atomic layer deposition; Density functional theory;
DFT study of cobalt porphyrin complex for living radical polymerization of olefins
Keywords: انرژی تفکیک پذیری; Cobalt complexes; Living radical polymerization; Bond dissociation energy; Transition state; DFT;