Keywords: اثرات الکترونیکی; Radiation damage; Two temperature model; Molecular dynamics; Electronic effects; Laser irradiation; Swift heavy ions;
مقالات ISI اثرات الکترونیکی (ترجمه نشده)
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Keywords: اثرات الکترونیکی; Molecular dynamics; Two-temperature model; Electronic effects; Nickel and nickel alloys; Cascades;
Keywords: اثرات الکترونیکی; Molecular dynamics; Two-temperature model; Electronic effects; Nickel alloys; Cascades;
Keywords: اثرات الکترونیکی; Molecular dynamics; Two-temperature model; Electronic effects; Nickel-based alloys; Cascades;
Keywords: اثرات الکترونیکی; Electrocatalysis carbides; Sustainable fuels; Transition metals; Metal doping; Electronic effects;
Keywords: اثرات الکترونیکی; Oxygen reduction reaction; Catalyst selectivity; Electrocatalysis; Electrochemical interfaces; Electronic effects; Ensemble effects;
Direct synthesis of H2O2 on Pd and AuxPd1 clusters: Understanding the effects of alloying Pd with Au
Keywords: اثرات الکترونیکی; H2O2; Direct synthesis; Pd catalyst; AuPd catalyst; Mechanism; Activation enthalpy; Electronic effects; Ensemble effects;
Ph(R)IFâ¯HF (R = Me, Et, iPr, tBu) interaction: A strong hydrogen bond between hypervalent iodine compounds and HF
Keywords: اثرات الکترونیکی; Hydrogen bonds; Hypervalent iodine compounds; Electrostatic; Covalent; Electronic effects;
Electronic effects on the amide E-/Z-preference of N-benzoyl-carbazole derivatives
Keywords: اثرات الکترونیکی; Carbazole; Amide; Conformation; Electronic effects;
Effects of two-temperature model on cascade evolution in Ni and NiFe
Keywords: اثرات الکترونیکی; Molecular dynamics; Two-temperature model; Electronic effects; Nickel and nickel alloys; Cascades;
Electrochemical properties of VO salen complexes
Keywords: اثرات الکترونیکی; Vanadium; Salen; Electrochemistry; Oxidation potential; Electronic effects; Substituent effect;
Ligand effects on the redox behavior of bimetallic tungsten(0)/ferrocene(II) complexes
Keywords: اثرات الکترونیکی; Ferrocene; Electrochemistry; Electronic effects; Infrared; Tungsten
Steric vs electronic effects and solvent coordination in the electrochemistry of phenanthroline-based copper complexes
Keywords: اثرات الکترونیکی; phenanthroline copper complexes; steric effects; electronic effects; solvent coordination; ion pairing
Substituents effects on activity of kynureninase from Homo sapiens and Pseudomonas fluorescens
Keywords: اثرات الکترونیکی; HsKynase; Homo sapiens kynureninase, EC 3.7.1.3; PfKynase; Pseudomonas fluorescens kynureninase, EC 3.7.1.3; Pyridoxal-5â²-phosphate; Electronic effects; Halogen bond;
Synthesis of 3,3â²-neotrehalosadiamine and related 1,1â²-aminodisaccharides using disarmed, armed, and superarmed building blocks
Keywords: اثرات الکترونیکی; 1,1â²-Disaccharide; Neotrehalosadiamine; Trehalosadiamine; Stereoselective synthesis; Electronic effects; Antimicrobial activities;
CˆC*-cyclometalated platinum(II) complexes with trifluoromethyl-acetylacetonate ligands – Synthesis and electronic effects
Keywords: اثرات الکترونیکی; Platinum(II)–NHC complexes; Cyclometalation; Electronic effects; DFT calculations
Structural and electronic effects in heterogeneous electrocatalysis: Toward a rational design of electrocatalysts
Keywords: اثرات الکترونیکی; Electrocatalysis; Surface science; Electronic effects; Structural effects
Alkene epoxidation catalyzed by manganese complexes with electronically modified 1,10-phenanthroline ligands
Keywords: اثرات الکترونیکی; Manganese; Alkene epoxidation; Electronic effects
Methoxyaryl substituted palladium bis-NHC complexes – Synthesis and electronic effects
Keywords: اثرات الکترونیکی; Palladium(II)–NHC-complexes; Biscarbene; Solid state structure; Electronic effects; NHC; Cyclovoltammetry
Electronic processes in molecular dynamics simulations of nanoscale metal tips under electric fields
Keywords: اثرات الکترونیکی; Molecular dynamics; Electronic effects; Resistive heating; Thermal conduction
Water-soluble cis-[(NHC)PdBr2(TPPTS)] catalysts and their applications in Suzuki–Miyaura coupling of aryl chlorides
Keywords: اثرات الکترونیکی; Water soluble complexes; Cross-coupling; Palladium; Electronic effects; NHC
Mononuclear nickel and copper complexes with indolecarboxamide ligands: Synthesis, properties and electrochemistry
Keywords: اثرات الکترونیکی; Indolecarboxamide ligands; Nickel; Copper; Electrochemistry; Electronic effects
Assessing the impact of inductive electronic effects on the metrical parameters and reactivity of a series of ferrous complexes
Keywords: اثرات الکترونیکی; Iron complexes; Catalysis; Metalloenzyme mimics; Electronic effects
Iron(III) complexes of tridentate N3 ligands as models for catechol dioxygenases: Stereoelectronic effects of pyrazole coordination
Keywords: اثرات الکترونیکی; Iron(III) complexes; Tridentate N3 ligands; Facial coordination; Catechol dioxygenase mimics; Electronic effects
Prediction of retention indices. VI: Isothermal and temperature-programmed retention indices, methylene value, functionality constant, electronic and steric effects
Keywords: اثرات الکترونیکی; GC retention index; Electronic effects; Functionality constant (or group retention factor (GRF)); Mixed temperature-programmed elution; Methylene value; Retention index equation; Steric effects
The influence of inductive ligand electronics on the metrical parameters and redox potentials of a series of manganese(II) compounds
Keywords: اثرات الکترونیکی; Manganese complexes; Electrochemistry; Electronic effects
Electronic and steric effects of bis(oxazolinyl)pyridine ligands on asymmetric Diels–Alder reactions
Keywords: اثرات الکترونیکی; Diels–Alder reaction; Bis(oxazolinyl)pyridine ligands; Asymmetric catalysis; Electronic effects; Steric effects
Electronic, steric, and temperature effects in the Pd(II)-biquinoline catalyzed aerobic oxidation of benzylic alcohols in water
Keywords: اثرات الکترونیکی; Alcohol oxidation; Aqueous catalysis; Electronic effects; Water-soluble palladium complex
Beyond benzene sulfides and thiepins: Tautomerizations and thiepins inversions at theoretical levels
Keywords: اثرات الکترونیکی; Thiepin; Benzene sulfide; Tautomerization; Electronic effects; Ab initio; DFT; NICS;
Novel one step preparation of silica supported Pd/Sr and Pd/Ba catalysts via an organometallic precursor: Application in hydrodechlorination and hydrogenation
Keywords: اثرات الکترونیکی; Pd/SiO2; Sr–Pd/SiO2; Ba–Pd/SiO2; Chlorobenzene(s) hydrodechlorination; Benzene hydrogenation; Electronic effects; Surface reconstruction
Steric and electronic effects on Si-Ge bond lengths: An experimental and theoretical structural study of Me2Ge(SiCl3)2 and Me3GeSiCl3
Keywords: اثرات الکترونیکی; Silicon compounds; Germanium compounds; Gas electron diffraction; Theoretical methods; Structure determination; Electronic effects; Molecular structure; Electron diffraction;
1,3-Diarylimidazolidin-2-ylidene (NHC) complexes of Pd(II): Electronic effects on cross-coupling reactions and thermal decompositions
Keywords: اثرات الکترونیکی; Palladium; N-heterocyclic carbenes; Electronic effects; Cross-coupling; Thermal gravimetric analysis
Structural and electronic contributions to hyperpolarizability in methyl p-hydroxy benzoate
Keywords: اثرات الکترونیکی; Vibrational spectra; NIR-FT Raman; FT-IR; Electronic effects; Charge transfer interaction; Hypepolarizability; Density functional calculations
Stereoelectronic and solvent effects on the allylic oxyfunctionalization of alkenes with singlet oxygen
Keywords: اثرات الکترونیکی; Singlet oxygen; Ene reactions; Stereoselectivity; Electronic effects; Solvent effects;
Perfluoroaryl-substituted cyclopentadienyl complexes of transition metals
Keywords: اثرات الکترونیکی; Cp, cyclopentadienyl; Cp*, pentamethylcyclopentadienyl; CpCF3, (trifluoromethyl)cyclopentadienyl; C6F5Cp, (pentafluorophenyl)cyclopentadienylCF activation; Cyclopentadienyl; Electronic effects; Metallocene; Pentafluorophenyl
Steric and electronic effects in the bonding of N-heterocyclic ligands to transition metals
Keywords: اثرات الکترونیکی; Carbenes; NHC-ligands; Steric effects; Electronic effects; QM/MM calculations
Electronic effects on 1H-azepines valance tautomerization: an ab initio comparative study
Keywords: اثرات الکترونیکی; Valence tautomerizations; Electronic effects; 1H-azepine; Benzene imine; Ab initio; HF and DFT methods;
Quantum chemical study on the affinity maturation of 48G7 antibody
Keywords: اثرات الکترونیکی; Linear-scaling quantum mechanics; Protein-ligand interaction; Frontier orbital theory; Electronic effects; Virtual screening;
Substituent effects on tautomerization of oxepine to benzene oxide: a Hammett study via ab initio
Keywords: اثرات الکترونیکی; Hammett; Substituent effect; Valence tautomerizations; Electronic effects; Oxepine; Benzene oxide; MP2; DFT methods;
Group 13 alkyl compounds incorporating aliphatic and aromatic diolate ligands
Keywords: اثرات الکترونیکی; Aluminum; Gallium; Indium; Diols; Steric effects; Electronic effects; [diol-(H)]; mono-deprotonated diolate ligand (HOCnHmO)â; [diol-(2H)]; di-deprotonated diolate ligand (OCnHmO)2â;