Keywords: CRF; cardiorespiratory fitness; CVD; cardiovascular disease; ECG; electrocardiogram; mCRF; maximal cardiorespiratory fitness; MET; metabolic equivalent; sCRF; submaximal cardiorespiratory fitness;
مقالات ISI (ترجمه نشده)
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The natural food colorant Peonidin from cranberries as a potential radical scavenger - A DFT based mechanistic analysis
Keywords: 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;
Spontaneous butenolide ring formation of pregnane-21-O-malonyl hemiesters under mild reaction conditions is facilitated by the 14β-hydroxy group present in all natural cardenolides
Keywords: Cardenolide biosynthesis; Butenolide ring formation; 21-O-Malonyl hemiester; Intramolecular hydrogen bond; Lactonization; APCI; Atmosphere pressure chemical ionization; PPB; Potassium phosphate buffer; SCRF; Self-Consistent Reaction Field; DTF; Density fu
Isochromenones, isobenzofuranone, and tetrahydronaphthalenes produced by Paraphoma radicina, a fungus isolated from a freshwater habitat
Keywords: BLAST; basic local alignment search tool; CHCl3; chloroform; CH3CN; acetonitrile; COSMO; conductor-like screening model; DFT; density functional theory; ECD; electronic circular dichroism; HPLC; high performance liquid chromatography; HRESIMS; high-resolu
Interaction between glyphosate and mitochondrial succinate dehydrogenase
Keywords: Glyphosate; Succinate dehydrogenase; Potential energy surface (PES); ONIOM; SCRF; DFT calculations;
Phytochemical profiling of Curcuma kwangsiensis rhizome extract, and identification of labdane diterpenoids as positive GABAA receptor modulators
Keywords: Curcuma kwangsiensis; Zingiberaceae; Xenopus oocyte assay; GABAA receptor modulation; HPLC-based activity profiling; Labdane diterpenoids; Electronic circular dichroism (ECD); GABA; gamma-aminobutyric acid; IGABA; GABA-induced chloride current; TCM; tradi
IR spectral and structural changes caused by the conversion of 3-methoxy-4-hydroxybenzaldehyde (vanillin) into the oxyanion
Keywords: IR; DFT; Ab initio; Force field; SCRF; 3-Methoxy-4-hydroxybenzaldehyde (vanillin); Anion
Demystifying ethnic/sex differences in kidney function: Is the difference in (estimating) glomerular filtration rate or in serum creatinine concentration?
Keywords: CKD-EPI; Chronic Kidney Disease Epidemiology Collaboration; GFR; Glomerular Filtration Rate; Scr; serum creatinine; ScrF; serum creatinine of females; ScrM; serum creatinine males; WM; white males; BM; Black males; BF; Black females; AM; Asian males; AF;
Theoretical study on the formation of a pentacyclo-undecane cage lactam
Keywords: Pentacyclo-undecane cage compounds; DFT; SCRF; Transition state; Thermodynamics;
Coupled electron and proton transfer reactions during the O â E transition in bovine cytochrome c oxidase
Keywords: CcO; cytochrome c oxidase; DFT; density functional theory; QM; quantum-mechanical; PBE; Poisson-Boltzmann Equation; SCRF; self-consistent reaction field; Em; midpoint potential; ATP; adenosine-5â²-triphosphate; BNC; binuclear center; PLS; proton-loadin
Theoretical study of 2-phenylbenzoxazole derivatives and derived phenolic Schiff compounds in gas and solution phases: Electronic structures and optical properties
Keywords: DFT; Ab initio calculations; SCRF; Electronic structures; Optical properties;
Structural changes caused by the conversion of 2-hydroxybenzamide (salicylamide) into the oxyanion
Keywords: IR; DFT; Force field; SCRF; Salicylamide; Anion;
Theoretical study on the structures and absorption properties of styryl dyes with quinoline nucleus
Keywords: Styryl dyes with quinoline nucleus; TD-DFT; SCRF; Transition energy; UV–Vis spectrum
A TD-DFT investigation of UV spectra of pyranoïdic dyes: A NCM vs PCM comparison
Keywords: Pyranone; Density-functional-theory; UV spectra; Solvent effects; PCM; NCM; SCRF;
The spectroscopy, dynamics, and electronic structure of pyrenyl-dU nucleosides: P+/dUâ charge transfer state photophysics
Keywords: Transient absorbance spectroscopy; Laser kinetics; Time resolved emission; Charge transfer excited states; DNA duplexes; Pyrene; Pyrenyl-dU; Pyrenyl nucleoside conjugates; DNA hairpins; INDO; CIS; DRF; SCRF; Solvent conformational heterogeneity; Solute
Probing the mechanism of Morita-Baylis-Hillman reaction in dichloromethane by density functional theory
Keywords: PMe3-catalyzed; Morita-Baylis-Hillman reaction; Mechanism; SCRF; DFT;
A theoretical study of electrical and electrochemical properties of dicyanomethylene derivatives of squaric acid
Keywords: Theoretical studies; SCRF; Electrochemical property; Squaric acid; Dicyanomethylene derivatives
Factores relacionados con la cirugÃa fallida de hernia discal lumbar
Keywords: Hernia discal lumbar; CirugÃa fallida; Reincorporación laboral; Calidad de vida; Herniated disc surgery; Failed surgery; Return to work; Quality of life; FBSS; Failed Back Surgery Syndrome; SCRF; sÃn- drome de la cirugÃa de raquis fallida;
Evaluation of a new copper(II)-curcumin complex as superoxide dismutase mimic and its free radical reactions
Keywords: SOD; superoxide dismutase; DMSO; dimethyl sulfoxide; SCE; standard calomel electrode; NHE; normal hydrogen electrode; EPR; electron paramagnetic resonance; TG-DTA; thermogravimetry and differential thermal analysis; NBT; nitroblue tetrazolium; DPPH; 2,2â