Keywords: اثرات حلال; Oxidative desulfurization; Lewis acid catalysis; Zeolite catalysis; Solvent effects; Competitive adsorption; Mayr nucleophilicity;
مقالات ISI اثرات حلال (ترجمه نشده)
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Keywords: اثرات حلال; Mechanism; Elimination; Substitution; Kinetic isotope effects; DFT; Solvent effects; Condensed phase; Brominated compounds;
Keywords: اثرات حلال; E/Z isomers; Solvent effects; Substituent effects; Bader's analysis; TD-DFT, 3D QSAR;
Keywords: اثرات حلال; Naproxen sodium; Solvent effects; Excited-state dipole moment; Hydrogen bond;
Keywords: اثرات حلال; Silver nanoclusters; Solvent effects; Aggregation behaviour; DFT; Linear optical properties; Non linear optical properties;
Keywords: اثرات حلال; Linear and nonlinear steps; Two step sequence; Structure sensitivity; Non- linear Hammett plots; Solvent effects;
Keywords: اثرات حلال; Polar Diels-Alder; Nitropyrroles; Molecular electron density theory; Microwave; Solvent effects;
Keywords: اثرات حلال; Solvent effects; Solvate; Structure; Morphology; Dirithromycin;
Keywords: اثرات حلال; Hammett substituent constant; Solvent effects; Theoretical calculation; Excited state intramolecular proton transfer; Crystal analysis; Sonogashira crossing-coupling reaction;
Keywords: اثرات حلال; Solvatochromic reversal; Merocyanine of Brooker; Absorption spectrum; Solvent effects;
Keywords: اثرات حلال; Solvent effects; Copper-doped polyaniline; Counter electrodes; Dye-sensitized solar cells;
Keywords: اثرات حلال; BPLKQGGAXWRFOE-UHFFFAOYSA-M; DPKBAXPHAYBPRL-UHFFFAOYSA-M; ABFPKTQEQNICFT-UHFFFAOYSA-M; VFJYIHQDILEQNR-UHFFFAOYSA-M; PYVXLMQALOZKES-UHFFFAOYSA-M; NMR spectroscopy; Iodine; Solvent effects; Structure elucidation;
Keywords: اثرات حلال; Fluorescence labeling; Click chemistry; Tracking and imaging; Solvent effects; Carbohydrate; Glycose-conjugate; AcNBDG; 1,3,4,6-tetra-O-acetyl-2-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]-2-deoxy-β-D- glucoside; AcNBDGN3; 3,4,6-tri-O-acetyl-2-[N-(7-nit
Keywords: اثرات حلال; Coumarin; Organogelator; Self-assemble; Solvent effects; Cyclo-addition;
Keywords: اثرات حلال; Density functional theory; Molecular mechanics; Biomass conversion; Ab initio molecular dynamics; Pyrolysis; Solvent effects;
Keywords: اثرات حلال; Carboxymethylation; Solvent effects; Cotton knitted fabric; Substitution degree; Water absorbency;
Keywords: اثرات حلال; NTf2, bis(trifluoromethanesulfonyl) imide anion; BMIM, butylmethylimidazolium cationElectrospray ionization; Surface activity; Ion evaporation; Solvent effects
Keywords: اثرات حلال; Ionic liquids; Quantum chemistry; Ab initio molecular dynamics simulations; Dispersion interactions; Molecular dynamics simulations; CO2 absorption; Mixtures; Solvent Effects;
Keywords: اثرات حلال; Conformational analysis; Theoretical calculations; Solvent effects; Dipole moment; Liquid crystals
Keywords: اثرات حلال; Hollow mesoporous silica nanoparticle; Solvent effects; Ratiometric fluorescence; pH sensing; Surface curvature;
Keywords: اثرات حلال; Triarylboranes; Fluorescent probes; Intramolecular charge transfer; Fluoride ion; Cyanide anion; Solvent effects
Keywords: اثرات حلال; Aminobenzophenone; Cyclodextrin; Self assembly; Nanostructures; Molecular modeling; Solvent effects
Keywords: اثرات حلال; Solvent effects; TiO2 cluster; Density functional theory (DFT); Photovoltaic performance; Dye-sensitized solar cells (DSSCs)
Keywords: اثرات حلال; Organic solar cells; Ink-jet printing; Morphology; Solvent effects; Processing;
Keywords: اثرات حلال; QM/MM; Solvent effects; p-coumaric methyl ester; ASEP/MD; Electronic Spectra;
Keywords: اثرات حلال; Molecular structure; Solvent effects; Dipole moments; Polarizabilities; Second-order perturbation theory; Ab initio restricted HF-DFT self-consistent field calculations;
Keywords: اثرات حلال; Nucleic acid bases; (Hyper)polarizabilities; NLO properties; Ab initio calculations; DFT calculations; Solvent effects;
Keywords: اثرات حلال; Aggregation; Counter-ion; Electrospray ionization; Ion pairing; Solvent effects;
Regulation of polar microenvironment on the surface of tertiary amines functionalized polyacrylonitrile fiber and its effect on catalytic activity in Knoevenagel condensation
Keywords: اثرات حلال; Knoevenagel condensation; Microenvironment; Polyacrylonitrile fiber; Solvent effects; Supported catalysis;
L-Proline/CeCl3·7H2O-NaI mediated stereoselective synthesis of α-2-deoxy glycosides from glucal
Keywords: اثرات حلال; Glycosylation; Catalyst; Stereoselectivity; Solvent effects; L-Proline;
Puckering transitions in cyclohexane: Revisited
Keywords: اثرات حلال; Cyclohexane; Puckering transitions; Solvent effects; CCSD(T)/CBS-limit energies; DFT calculations;
Influences of enhanced conjugated framework on the structures and photophysical properties of BF2 core compounds containing 1,8-naphthyridine derivative: A DFT/TD-DFT study
Keywords: اثرات حلال; DFT/TDDFT; Photophysical properties; Solvent effects;
Discrete and continuum modeling of solvent effects in a twisted intramolecular charge transfer system: The 4-N,N-dimethylaminobenzonitrile (DMABN) molecule
Keywords: اثرات حلال; Twisted intramolecular charge transfer (TICT); Solvent effects; Electronic excited states; 4-N,N-dimethylaminobenzonitrile (DMABN); Charge transfer; Quantum Mechanics/Molecular Mechanics (QM/MM); Conductor-like screening model (COSMO);
Isolation of lignin from Ammonia Fiber Expansion (AFEX) pretreated biorefinery waste
Keywords: اثرات حلال; Unhydrolyzed solids; Lignin; Solvent effects;
The molecular structure and absorption spectrum of hydroxy substituted dibenzoylmethanatoboron difluoride in solution: A theoretical and experimental study
Keywords: اثرات حلال; Difluoroboron β-diketonates; Solvent effects; Hydrogen bond; Spectral bandshape; TDDFT;
Dual fluorescence of (E)-N-(4-(dimethylamino)benzylidene)-2H-1,2,4-triazol-3-amine (DMABA-Amtr): A ground state perspective
Keywords: اثرات حلال; Dual fluorescence; DMABA-Amtr; Solvent effects; Excitation wavelength dependence, spectroscopy, ground state, excited state;
Theoretical study of geometric and spectroscopic properties of Eu(III) complexes with Ruhemann's Purple ligands
Keywords: اثرات حلال; Ruhemann's Purple; Eu3+ complexes; JOYSpectra program; DFT calculations; Intensity parameters; Solvent effects;
DFT studies of camptothecin aggregation in solutions
Keywords: اثرات حلال; MLMLPILCRBVFIW-NRNKKVTMSA-N; DFT calculations; Long-range and dispersion corrections; Solvent effects; Reaction equilibria; Electron transitions;
Unique fluorescence of boronic acid derived salicylidenehydrazone complexes with two perpendicular ICT: Solvent effect on PET process
Keywords: اثرات حلال; Solvent effects; Boronic acid; Salicylidenehydrazone; Photoinduced electron transfer; T-shaped molecular geometry;
The solvent effects on dimethyl phthalate investigated by FTIR characterization, solvent parameter correlation and DFT computation
Keywords: اثرات حلال; Solvent effects; Dimethyl phthalate; FTIR; Solvent parameter; Ab initio calculation; Hydrogen bond;
Solvatochromism, thermochromism and density functional theory studies of Copper(II) complexes containing hemilabile tetradentate ligand
Keywords: اثرات حلال; Copper(II); Solvatochromism; Thermochromism; DFT; Tetradentate ligand; Theoretical calculations; Solvent effects;
Limiting values of the one-bond CH spin-spin coupling constants of the imidazole ring of histidine at high-pH
Keywords: اثرات حلال; SSCC; One-bond spin-spin coupling constant; High-pH limiting values; Histidine tautomers; Protonated form of His; Solvent effects;
Effect of solvents on synthesis and recrystallization of Ni(II) complex with N2O2-donor Schiff base
Keywords: اثرات حلال; Chelating ligand; Nickel; Solvent effects; Crystal structure; Schiff base;
1,1-Difluoronaphthalene-2(1H)-ones in Diels-Alder reaction
Keywords: اثرات حلال; Diels-Alder cycloaddition; Organofluorine compounds; Solvent effects; Diastereoselectivity; DFT;
Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations
Keywords: اثرات حلال; Alanine dipeptide; Solvent effects; Intramolecular interactions; Intermolecular interactions; MD simulations; Chloroform; Dimethyl sulfoxide; Methanol; N-methylacetamide; Amino acid conformations;
A new size-expanded RNA alphabet: Computational design of benzo-homologated (xtz-) isothiazole RNA and comparisons to the x-thieno RNA
Keywords: اثرات حلال; Nucleobase analogs; Fluorescent properties; Solvent effects; Pairing effects; Density functional calculations;
Effect of molar ratios of reagents and solvent on the complexation process of nickel(II) ions by the N2O3-donor Schiff base
Keywords: اثرات حلال; Chelating ligand; Nickel(II) complexes; Solvent effects; Crystal structure; Schiff base;
Structure, antioxidative potency and potential scavenging of OH and OOH of phenylethyl-3,4-dihydroxyhydrocinnamate in protic and aprotic media: DFT study
Keywords: اثرات حلال; PDH; DFT; H-atom transfer; Antioxidant; Radical; Solvent effects;
A novel ferrocenic copper(II) complex Salen-like, derived from 5-chloromethyl-2-hydroxyacetophenone and N-ferrocenmethylaniline: Design, spectral approach and solvent effect towards electrochemical behavior of Fc+/Fc redox couple
Keywords: اثرات حلال; N-Ferrocenmethylaniline; 5-Chloromethyl-2-hydroxyacetophenone; Organometallic copper(II)-Salen; Cyclic voltammetry; Solvent effects;
Vibrational spectroscopic and density functional study on 1,2,4-triazolo-[1,5-a]pyrimidine
Keywords: اثرات حلال; 1,2,4-Triazolo-[1,5-a]pyrimidine; Vibrational spectroscopy; DFT; Solvent effects;