Keywords: Oxidation potentials; Polyphenols; QSPR; PM6; DFT;
مقالات ISI (ترجمه نشده)
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Keywords: Bovine serum albumin - water partition coefficients; Quantitative structure - property relationship; QSAR; PM6; Quantum chemical descriptors;
Keywords: Magnetic exchange interaction; Semi-empirical method; Open-shell; DFTB; PM6;
Keywords: Force field; Docking; Quantum chemistry; MMFF94; CHARMM; PM7; PM6; Supercomputer;
Keywords: Molecular modeling; PM6; FTIR spectroscopy; CHA-ZnO nanocomposites;
Keywords: Zinc; Potentiostatic; EIS; PM6; Pitting corrosion;
The role of metal substitution in the promiscuity of natural and artificial carbonic anhydrases
Keywords: B3LYP; Becke 3 parameter Lee - Yang - Parr functional; CA; carbonic anhydrase; CHARMM; Chemistry at HARvard Molecular Mechanics; DFT; density functional theory; FF; force field; MD; Molecular Dynamics; NAMD; Nanoscale Molecular Dynamics; NBO; Natural
Keywords: SCLC; small cell lung cancer; NSCLC; non-small-cell lung cancer; LNCaP; human prostate adenocarcinoma; DU-145; human prostate carcinoma; MDA-MB-231; human breast adenocarcinoma; BGC-823; human gastric cancer; SI; selectivity index; SAR; structure-activi
Benzothiazole analogues: Synthesis, characterization, MO calculations with PM6 and DFT, in silico studies and in vitro antimalarial as DHFR inhibitors and antimicrobial activities
Keywords: Benzothiazole; DFT; PM6; Antimicrobial activity; Molecular docking; Antimalarial activity; DHFR;
1,2,4-Triazole and 1,3,4-oxadiazole analogues: Synthesis, MO studies, in silico molecular docking studies, antimalarial as DHFR inhibitor and antimicrobial activities
Keywords: 1,2,4-Triazole; 1,3,4-Oxadiazole; DFT; PM6; Anti-microbial activity; S. pombe; Molecular docking; Anti-malarial activity; DHFR;
Molecular modeling, FTIR spectral characterization and mechanical properties of carbonated-hydroxyapatite prepared by mechanochemical synthesis
Keywords: Mechanochemical synthesis; Mechanical properties; FTIR spectroscopy; PM6; HF/3-21g**; B3LYP/6-31G(d,p); B3LYP/LANL2DZ and carbonate substituted hydroxyapatite;
Theoretical and experimental potential energy surface (PES) of pentachlorocuprate(II) in two dimensions
Keywords: Potential energy surface; CuCl53â; PM6; DFT;
Interference free and fast determination of manganese(II), iron(III) and copper(II) ions in different real samples by flame atomic absorption spectroscopy after column graphene oxide-based solid phase extraction
Keywords: Heavy metals; Solid phase extraction; Thioure; Graphene oxide; PM6
Efficient approach for simultaneous CO and H2 production via photoreduction of CO2 with water over copper nanoparticles loaded TiO2
Keywords: Copper nanoparticles; Cu/TiO2; Photocatalyst; CO2 photoreduction; CO and H2 production; DFT; PM6; Clusters
β-Cyclodextrin complexation as an effective drug delivery system for meropenem
Keywords: DPH-I; dehydropeptidase-I; MER-β-CD; meropenem-β-cyclodextrin inclusion complex; β-CD; β-cyclodextrin; MER; meropenem; UHPLC; Ultra High-Performance Liquid Chromatography; HPLC; High-Performance Liquid Chromatography; FT-IR; Fourier Transform Infrared
Structural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MS
Keywords: Cu/Fe complexes; ESI-MS; DFT; PM6;
Theoretical investigation to characterize the inclusion complex of α-lipoic acid and β-cyclodextrin
Keywords: β-CD; α-LA; PM6; ONIOM2; NBO; GIAO
Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution
Keywords: Cd/Pb complexes; ESI-MS; FTIR-ATR; DFT; PM6
Experimental and theoretical studies of acetatodi(methylcyano)bis(O,Oâ²-dialkyl and alkylene dithiophosphate)gadolinium(III) novel adducts
Keywords: Gadolinium; PM6; ORCA2.9; (Hyper)/polarizabilities; Sulfur derivatives;
Theoretical study of the inclusion processes of octopamine with β-cyclodextrin: PM6, ONIOM, and NBO analysis
Keywords: Octopamine; β-CD; Inclusion complex; PM6; DFT; ONIOM; NBO
Driving forces and electronic structure in β-cyclodextrin/3,3â²-diaminodiphenylsulphone complex
Keywords: β-CD; 3,3â²-Diaminodiphenylsulphone; PM6; ONIOM2; NBO;
The influence of europium(III) and terbium(III) on the electronic system of impudent tripodal ligand: Binding, spectrophotometric and theoretical investigations
Keywords: Lanthanide; Formation constant; Fluorescence; OFF–ON–OFF sensor; Sparkle; PM6
Inclusion complexes of ortho-anisidine and β-cyclodextrin: A quantum mechanical calculation
Keywords: Cyclodextrin; Ortho-anisidine; PM6; ONIOM2; NBO
PM6 and DFT study of free radical scavenging activity of morin
Keywords: HAT; hydrogen atom transfer; SET-PT; single electron transfer followed by proton transfer; SPLET; sequential proton loss electron transfer; BDE; bond dissociation enthalpy; IP; ionisation potential; PDE; proton dissociation enthalpy; PA; proton affinity;
A theoretical study on the inclusion complexation of doxycycline with Crysmeb
Keywords: 2-O-methyl-beta-cyclodextrin (Crysmeb); Doxycycline; Inclusion complex; NBO; PM6; DFT; ONIOM
Enantiodifferentiation of chiral baclofen by β-cyclodextrin using capillary electrophoresis: A molecular modeling approach
Keywords: Chiral separation; Capillary electrophoresis; Baclofen; Molecular modeling; PM6; β-Cyclodextrin
Computation of 3JHH coupling constants with a combination of density functional theory and semiempirical calculations. Application to complex molecules
Keywords: Coupling constants calculation; NMR; DFT; Semiempirical methods; RM1; PM6;
Photoluminescence studies on europium-based scorpionate-complex
Keywords: Europium; Gadolinium; Photoluminescence; Scorpionates; PM6
Theoretical Study on Interactions of β-cyclodextrin with Trans-dichloro(dipyridine) platinum(II)
Keywords: Cyclodextrin; Density functional theory (DFT); Inclusion complex; PM6; Trans-dichloro(dipyridine) platinum(II)(DDP);
Characterization of the inclusion complex of zerumbone with hydroxypropyl-β-cyclodextrin
Keywords: Zerumbone; Hydroxypropyl-β-cycoldextrin; Cytotoxicity; Molecular modeling; PM6
Photophysical characteristics of three novel benzanthrone derivatives: Experimental and theoretical estimation of dipole moments
Keywords: Dipole moments; Solvatochromic method; Ab-initio; AM1; PM6; ETN parameter;
Substitution effects on the polarizability (α) and first hyperpolarizability (β) of all-trans hexatriene
Keywords: Ab initio; Hexatriene; NLO; (Hyper)polarizability; PM6
Calculated carbon–hydrogen bond dissociation enthalpies for predicting oxidative susceptibility of drug substance molecules
Keywords: Computational stability; Bond dissociation energy (BDE); Quantum mechanics; Semi-empirical methods; AM1; SAM1; PM3; RM1; PM5; PM6; DFT (density functional theory); Sertraline; Ziprasidone; Trovafloxacin; Varenicline; Ezlopitant; Quinuclidines
Enhancement of molecular polarizabilities by the push–pull mechanism: A DFT study of substituted hexatriene
Keywords: DFT; Polarizability; Push–pull; Hexatriene; PM6
Conformational dependence of the second hyperpolarizability of quadrupolar molecules
Keywords: Hyperpolarizability; Quadrupolar molecules; PM6; Ïâ/Ï ratio;
Theoretical study of transition metal cation exchanged zeolites: Interaction with NO
Keywords: DFT; PM6; Transition metal cation exchanged SAPO-34; FAU zeolite Y; NO adsorption;