Keywords: مطالعات محاسباتی; Barbituric acid; Computational studies; Anti-oxidant (DPPH-NOS); LE; LEE;
مقالات ISI مطالعات محاسباتی (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: مطالعات محاسباتی; Pyrazolopyridines; Antimicrobial; Antiquorum-sensing; Antitumor; DNA-binding; Computational studies;
Keywords: مطالعات محاسباتی; Synthesis; Benzimidazoles; Antimicrobial screening; Antiquorum-sensing screening; Antitumor screening; Cytotoxicity testing; DNA-Binding assay; Computational studies;
Keywords: مطالعات محاسباتی; Green solvents; Enzymes; Sulphide pollution; Computational studies; Recycling;
Keywords: مطالعات محاسباتی; Tri-color emission, Colorimetric recognition, Acetate, Semicarbazide and thio-semicarbazide derivatives; Computational studies
Keywords: مطالعات محاسباتی; Antibiotics; Conjugates; Benzotriazole chemistry; Computational studies;
Keywords: مطالعات محاسباتی; Phenazopyridine hydrochloride; Computational studies; Stability-indicating method; Ion selective electrode; Tetraphenyl borate;
Keywords: مطالعات محاسباتی; Cyrhetrenyl hydrazones; Ferrocenyl hydrazones; Crystal structure; NMR; Computational studies
Keywords: مطالعات محاسباتی; 2D materials; Organometallic sheets; Computational studies; Review;
Keywords: مطالعات محاسباتی; Molecular imprinted polymers; MIPs; Famciclovir; Computational studies; Carbon paste electrode; and cyclic voltammetry
Keywords: مطالعات محاسباتی; Electrical brain stimulation; Cortical stimulation; MRI-based phantom head; Computational studies; Validation studies;
Keywords: مطالعات محاسباتی; X-ray structure; Tautomer; Azo-enamine; Computational studies; Solvent effect; Dissociation constant
Keywords: مطالعات محاسباتی; Benzopsoralen analogues; Antitumour activity; Computational studies; Molecular docking;
Keywords: مطالعات محاسباتی; Coupling reactions; Suzuki-Miyaura reaction; Palladium catalyst; Density functional theory; Computational studies; Interactive free energy relationship; Multiple-substituent effects;
Molecular docking, molecular modeling, vibrational and biological studies of some new heterocyclic α-aminophosphonates
Keywords: مطالعات محاسباتی; Anticancer agents; Quinazolinone derivatives; α-Aminophosphonates NBO analysis; Fukui function; Computational studies; Vibrational studies;
Evaluation of pyrrole-2,3-dicarboxylate derivatives: Synthesis, DFT analysis, molecular docking, virtual screening and in vitro anti-hepatic cancer study
Keywords: مطالعات محاسباتی; Pyrrole; Computational studies; ADMET; Drugs; Docking; Anti-cancer; Pro-apoptotic;
Diastereoselective carbenes: Stereoelectronic control of bent singlet trans-2â²-substituted cyclobutylcarbenes
Keywords: مطالعات محاسباتی; Carbenes; Cyclobutanes; Stereoselectivity; Inductive effects; Computational studies;
Key optoelectronic properties of Diiodo-bis(carbamide)-zinc(II): An experimental and computational investigation
Keywords: مطالعات محاسباتی; Crystal growth; X-ray diffraction; Optical properties; Mechanical properties; Dielectric properties; Computational studies;
Utilization of CO2 as a carbon source for production of CO and syngas using a ruthenium(II) electrocatalyst
Keywords: مطالعات محاسباتی; Carbon dioxide; Ruthenium; Electrocatalyst; CO2 reduction; Syngas; Carbon monoxide; Computational studies;
9-Aminoacridine-based agents impair the bovine viral diarrhea virus (BVDV) replication targeting the RNA-dependent RNA polymerase (RdRp)
Keywords: مطالعات محاسباتی; 9-Aminoacridine derivatives; Anti-BVDV activity; RNA polymerase inhibition; Isothermal titration calorimetry; Computational studies;
Сonformational study of persulfated propyl glucuronide
Keywords: مطالعات محاسباتی; Glucuronic acid; Persulfated; Conformers; NMR; Computational studies;
Synthesis, characterization and photophysical studies of zinc(II) complexes derived from a hydralazine hydrazone
Keywords: مطالعات محاسباتی; Mononuclear zinc(II) complexes; Photophysical properties; Quenching; Non-covalent interactions; Computational studies;
Mg co-ordination with potential carcinogenic molecule acrylamide: Spectroscopic, computational and cytotoxicity studies
Keywords: مطالعات محاسباتی; acr; acr-Mg complex; Vibrational studies; Computational studies; Cytoxicity studies;
Synthesis, crystal structures, computational studies and antimicrobial activity of new designed bis((5-aryl-1,3,4-oxadiazol-2-yl)thio)alkanes
Keywords: مطالعات محاسباتی; Antimicrobial activity; Crystal structures; Computational studies; 1,3,4-Oxadiazole derivatives;
Chiral thiazolidines in the enantioselective ethylation of aldehydes: An experimental and computational study
Keywords: مطالعات محاسباتی; Alkylation; Asymmetric catalysis; Microwave synthesis; Thiazolidine; Computational studies;
Identification of a high affinity binding site for abscisic acid on human lanthionine synthetase component C-like protein 2
Keywords: مطالعات محاسباتی; LANCL2; human lanthionine synthetase component C-like protein 2; ABA; abscisic acid; SPR; surface plasmon resonance; GST; glutathione S-transferase; cADPR; cyclic adenosine diphosphate-ribose; PKA; protein kinase A; DTT; dithiothreitol; Human lanthionine
Experimental and computational studies of L-tartaric acid single crystal grown at optimized pH
Keywords: مطالعات محاسباتی; Crystal growth; Electrical studies; Nonlinear optical materials; Optical studies; Computational studies;
Design, synthesis, molecular modeling, and biological evaluation of novel α-aminophosphonates based quinazolinone moiety as potential anticancer agents: DFT, NBO and vibrational studies
Keywords: مطالعات محاسباتی; Anticancer agents; Quinazolinone derivatives; α-aminophosphonates; Three-component Kabachnic-Fields reaction; Computational studies; Vibrational studies;
Molecularly imprinted polymers based biomimetic sensors for mosapride citrate detection in biological fluids
Keywords: مطالعات محاسباتی; Molecularly imprinted polymer; Mosapride citrate; Computational studies; Sensor; Voltammetry; Pharmaceutical analysis;
A magnesium complex containing a reduced 2,2â²-bipyridyl ligand: Synthesis, structure, reactivity, and computational studies
Keywords: مطالعات محاسباتی; Magnesium complex; Reduced 2,2'-bipyridyl ligand; Crystal structure; Reactivity; Computational studies;
Synthesis, crystal structure determination, biological screening and docking studies of N1-substituted derivatives of 2,3-dihydroquinazolin-4(1H)-one as inhibitors of cholinesterases
Keywords: مطالعات محاسباتی; N-alkylated-2,3-dihydroquinazolin-4(1H)-one; Cholinesterases; Alzheimer's disease; Benzylation; Computational studies;
Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO2 model for dye-sensitized solar cell applications: A DFT/TD-DFT study
Keywords: مطالعات محاسباتی; N-annulated perylene Zn-porphyrin; Solar cell; Computational studies; TiO2 model;
Kinetics and mechanism of the formation of CoIII(salen-type) complexes containing a nonstabilized pyridinium ylide as axial ligand: Computational and experimental studies
Keywords: مطالعات محاسباتی; Pyridinium ylide; Metallacycle; Computational studies; Kinetics; Mechanism;
Pharmacokinetic profile of bilberry anthocyanins in rats and the role of glucose transporters: LC-MS/MS and computational studies
Keywords: مطالعات محاسباتی; Cya; cyanidin; Peo; peonidin; Pet; petunidin; Del; delphinidin; Mal; malvidin; Ara; arabinoside; Gal; galactoside; Glu; glucoside; Bilberry anthocyanins; Vaccinium myrtillus; Pharmacokinetic; Mass spectrometry; Glucose transporters; sGLT1 and GLUT2; Compu
Synthesis, spectral and computational analysis of 2-(N-bromoalkoxy)-5-(phenylazo)benzaldehydes and their oximes
Keywords: مطالعات محاسباتی; 2-(N-bromoalkoxy)-5-(phenylazo)benzaldehydes and their oximes; Conformations; Computational studies;
Structural, computational and cytotoxic studies of square planar copper(II) complexes derived from dicyandiamide
Keywords: مطالعات محاسباتی; Dicyandiamide; Cu(II) complex; Crystal structure; Computational studies; Anticancer activity
Synthesis, in vitro and computational studies of 1,4-disubstituted 1,2,3-triazoles as potential α-glucosidase inhibitors
Keywords: مطالعات محاسباتی; 1,2,3-Triazoles; Click chemistry; α-Glucosidase inhibitors; Computational studies; Molecular modeling
Influence of polar substituent on central bending unit of bent core mesogens: Synthesis, photophysical, mesomorphism and DFT studies
Keywords: مطالعات محاسباتی; Bent core molecule; Photophysical; Mesomorphism; Computational studies
Structural diversity, spectral characterization and computational studies of Cu(I) complexes with pyridylamide ligands
Keywords: مطالعات محاسباتی; Pyridylamide ligands; Cu(I) complexes; Crystal structures; Cyclic voltammetry; Computational studies
Computational and synthetic approaches for developing Lavendustin B derivatives as allosteric inhibitors of HIV-1 integrase
Keywords: مطالعات محاسباتی; HIV-1; Integrase; LEDGF/p75; ALLINI; Computational studies; IN-LEDGF/p75 binding; ALLINI; allosteric integrase inhibitor; CCD; catalytic core domain; CTD; C-terminal domain; IBD; IN-binding domain; IN; Integrase; INLAIs; Integrase lens epithelium-derived
Computational and anti-tumor studies of 7a-Aza-B-homostigmast-5-eno [7a, 7-d] tetrazole-3β-yl chloride
Keywords: مطالعات محاسباتی; 7a-Aza-B-homostigmast-5-eno [7a,7-d] tetrazole-3β-yl chloride; Tetrazole; Computational studies; Anti-tumor studies;
Antioxidant properties, computational studies and corrosion inhibition potential of 3-hydroxy-1-(2-hydroxyphenyl)-5-(phenyl)-2,4-pentadien-1-one analogues
Keywords: مطالعات محاسباتی; Corrosion inhibition; Antioxidant activity; DPPH; FRAP; Docking; Computational studies;
Synthesis, characterization, crystal structures, computational studies, and antibacterial activities of two new Schiff bases derived from isophthalaldehyde
Keywords: مطالعات محاسباتی; Schiff base; Antibacterial activities; Crystal structure; Computational studies
Alkyl sulfonic acide hydrazides: Synthesis, characterization, computational studies and anticancer, antibacterial, anticarbonic anhydrase II (hCA II) activities
Keywords: مطالعات محاسباتی; Alkyl sulfonic acide hydrazide; Sulfonamide; Anticancer; Antibacterial; Anti carbonic anhydrase II isoenzyme; Computational studies
Nuclear magnetic resonance, vibrational spectroscopic studies, physico-chemical properties and computational calculations on (nitrophenyl) octahydroquinolindiones by DFT method
Keywords: مطالعات محاسباتی; Octahydroquinolinediones; Raman spectroscopy; Vibrational spectroscopy; DFT; NMR; Computational studies
Dithiocarbamates as hazardous remediation agent: A critical review on progress in environmental chemistry for inorganic species studies of 20th century
Keywords: مطالعات محاسباتی; Dithiocarbamates (DTCs); Inorganic species; Environmental chemistry; Analytical methods; Computational studies; Review
Microwave assisted synthesis and docking study of N-(2-oxo-2-(4-oxo-2-substituted thiazolidin-3ylamino)ethyl)benzamide derivatives as anticonvulsant agents
Keywords: مطالعات محاسباتی; Benzamide; Thiazolidinone; Microwave irradiation; Anticonvulsant evaluation; Computational studies;
Exploring a potential palonosetron allosteric binding site in the 5-HT3 receptor
Keywords: مطالعات محاسباتی; 5-HT; 5-hydroxytryptamine (serotonin); EC50; concentration of agonist required for half-maximal response; HEK; human embryonic kidney; IC50; concentration of antagonist required for half-maximal inhibition; Kd; affinity constant; Serotonin receptor; Allos
Synthesis of novel psoralen analogues and their in vitro antitumor activity
Keywords: مطالعات محاسباتی; Benzofurocoumarins; Benzopsoralen analogues; Antitumor activity; Docking; Computational studies;
Bifunctional mesoporous MCF materials as catalysts in the Friedländer condensation
Keywords: مطالعات محاسباتی; Mesoporous materials; Niobiosilicates; Quinolines; Friedländer reaction; Computational studies