Keywords: ANK; ankyrin; CADASIL; cerebral autosomal dominant arteriopathy with subcortical infarcts and leukoencephalopathy; CSL; CBF1, Suppressor of Hairless Lag 1; CHYS1; chondroitin sulfate synthase; Dll; Delta-like; EGF; epidermal growth factor; EOGT; EGF domai
مقالات ISI (ترجمه نشده)
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Keywords: Non-covalent interaction; MESP; SAPT; NCI; QTAIM;
Keywords: AD; anaerobic digestion; CHP; combined heat and power; COD; chemical oxygen demand; DM; dry matter; FPU; filter paper unit; HHV; higher heating value; LHV; lower heating value; MESP; minimum ethanol selling price; NPV; net present value; NREL; National Re
Keywords: Benzothiazole; FT-IR; FT-Raman; HF; TDDFT; MESP
Keywords: Cellulosic ethanol; Corn stover; Distributed biomass processing; Life cycle assessment; Local biomass processing depot; Minimum ethanol selling price; ACID; acidification; AFEX; ammonia fiber expansion; DCFROR; discounted cash flow rate of return; ECOT; e
Keywords: ABE; acetone-butanol-ethanol; ADH; alcohol dehydrogenase; AFEX; ammonia fiber explosion; ALDH; acetaldehyde dehydrogenase; ARAA; arabinose isomerase; ARAB; ribulokinase; ARAD; ribulosephosphate-4-epimerase; CBP; consolidated bioprocessing; CF; co-ferm
Keywords: Antimalaria; Guanylthiourea; PfDHFR; MESP; Molecular docking;
Keywords: 1G; 1st generation; 2G; 2nd generation; AD; anaerobic digestion; BAU; business-as-usual; CHP; combined heat and power; COD; chemical oxygen demand; DAP; Diammonium phosphate; EF; emission factor; FAO; Food and Agriculture Organization of the United Nation
Keywords: CAFI; Consortium for Applied Fundamentals and Innovation; CRS; Congress Research Service Reports; DOE; Department of Energy; GAL; Gallon; IRR; Internal Rate of Return; LHV; Low Heating Value; MESP; Minimum Ethanol Selling Price; MYPP; Multi-Year Program P
Synthesis, spectroscopic, and DFT quantum chemical studies of 3- and 4-pyridylacetonitriles
Keywords: FTIR; FT-Raman; DFT; NLO effect; HOMO-LUMO; MESP; NBO analysis; NMR; UV; Fukui function; Pyridylacetonitriles;
Computational study of molecular electrostatic potential, docking and dynamics simulations of gallic acid derivatives as ABL inhibitors
Keywords: Docking; MESP; Gallic acid derivatives; 1,3,4-Oxadiazole; CML;
OH initiated oxidation mechanism of monoterpene (linalool) - A first comprehensive theoretical study
Keywords: Monoterpene; Linalool; CCSD(T); G3B3; Wiberg indices; Arrhenius plot; MESP;
Unravelling the nature of binding of cubane and substituted cubanes within cucurbiturils: A DFT and NCI study
Keywords: AIM; DFT; Host-guest complexes; MESP; Noncovalent interactions;
Synthesis, antibacterial screening and DFT studies of series of α-amino-phosphonates derivatives from aminophenols
Keywords: α-aminophosphonates; Antibacterial activity; DFT; HOMO; LUMO; MESP;
Synthesis, characterisation and DFT studies of three Schiff bases derived from histamine
Keywords: Schiff bases; Histamine; DFT; HOMO-LUMO gap; MESP; Thermodynamic properties;
Corrosion resistance and thermal behavior of acetylacetonato-oxoperoxomolybdenum(VI) complex of maltol: Experimental and DFT studies
Keywords: Oxoperoxomolybdenum(VI); DFT; HOMO; LUMO; MESP;
Synthesis, characterization, crystal structure and theoretical studies of 4-[(E)-(3-chloro-4-hydroxyphenyl) diazenyl]-1, 5-dimethyl-2-phenyl-1, 2-dihydro-3H-pyrazol-3-one
Keywords: Azo dye; XRD study; DFT; MESP; NBO analysis;
Study of molecular structure, chemical reactivity and first hyperpolarizability of a newly synthesized N-(4-oxo-2-phenylquinazolin-3(4H)-yl)-1H-indole-2-carboxamide using spectral analysis
Keywords: Quinazolinone; MESP; NLO analysis; Chemical reactivity; First hyperpolarizability;
Vibrational spectra, NLO analysis, and HOMO–LUMO studies of 2-chloro-6-fluorobenzoic acid and 3,4-dichlorobenzoic acid by density functional method
Keywords: 2-Chloro-6-fluorobenzoic acid; 3,4-Dichlorobenzoic acid; NLO; MESP; Mulliken charge; MESP
Molecular structure, vibrational spectral assignments, HOMO-LUMO, MESP, Mulliken analysis and thermodynamic properties of 2,6-xylenol and 2,5-dimethyl cyclohexanol based on DFT calculation
Keywords: 2,6-Xylenol; 2,5-Dimethyl cyclohexanol; DFT calculations; MESP;
Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide
Keywords: 4MPTFM1HPB1SA; FT-IR; FT-Raman; NLO; NBO; MESP
Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
Keywords: 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid; FT-IR; FT-Raman; NLO; NBO; MESP
Vibrational spectra, NBO, HOMO–LUMO and conformational stability studies of 4-hydroxythiobenzamide
Keywords: 4-Hydroxythiobenzamide; DFT; MESP; UV–Vis; NBO
Quantum chemical studies of structural, vibrational, NBO and hyperpolarizability of ondansetron hydrochloride
Keywords: Ond-HCl; Vibrational spectroscopy; UV–vis; MESP; NBO; Ab initio HF and DFT
Synthesis, characterization and quantum chemical investigation of molecular structure and vibrational spectra of 2,5-dichloro-3,6-bis-(methylamino)1,4-benzoquinone
Keywords: Quinones; DFT calculation; Ab initio calculations; Optimized geometry; NBO analysis; MESP
Vibrational analysis, electronic structure and nonlinear optical properties of Levofloxacin by density functional theory
Keywords: DFT; Levofloxacin; FT-IR; Hyperpolarizability; MESP; HOMO–LUMO
The ‘partial resonance’ of the ring in the NLO crystal melaminium formate: Study using vibrational spectra, DFT, HOMO–LUMO and MESP mapping
Keywords: FT-IR and FT-Raman spectra; DFT; HOMO; LUMO; MESP
Electronic structure investigations of 4-methyl-3-penten-2-one by UV–Visible and NMR spectral studies and natural bond orbital analysis by DFT calculations
Keywords: 4-Methyl-3-penten-2-one; UV–Visible; NMR; MESP; FMO; NBO
Preferential heterochiral cyclic trimerization of 5-(aminoethyl)-2-furancarboxylic acid (AEFC) driven by non-covalent interactions
Keywords: Homo/heterochiral; DFT; Microsolvation; NBO; AIM; MESP
A comparative study on vibrational, conformational and electronic structure of 2-(hydroxymethyl)pyridine and 3-(hydroxymethyl)pyridine
Keywords: 2-(Hydroxymethyl)pyridine; 3-(Hydroxymethyl)pyridine; DFT; FTIR; FT-Raman; MESP;
MESP: An efficient method to validate an ONIOM partition for the modelization of phosphine ligands commonly used in the Pauson-Khand reaction
Keywords: ONIOM; MESP; Phosphine ligands; Pauson-Khand;
Vibrational spectroscopic, electronic and quantum chemical investigations on 2,3-hexadiene
Keywords: 2,3-Hexadiene; HF; DFT; Frontier energy levels; MESP; PES scan;
Retinoic acid regulation of the Mesp–Ripply feedback loop during vertebrate segmental patterning
Keywords: Retinoic acid; Segmentation; Vertebrates; Patterning; Mesp
Pharmacophoric features of Pseudomonas aeruginosa deacetylase LpxC inhibitors: An electronic and structural analysis
Keywords: LpxC; MESP; HD; HUMO; LUMO;
Preferential cyclotrimerization of 5-(aminomethyl)-2-furancarboxylic acid (AMFC): Electrostatic and orbital interactions studies
Keywords: Aminomethyl furancarboxylic acid (AMFC); Ab initio; ESP; NBO; AIM; AMFC; 5-(aminomethyl)-2-furancarboxylic acid; ESP; electrostatic potential; MESP; molecular electrostatic potential surface; NBO; natural bond orbitals; AIM; atoms in molecules;
Common binding mode for structurally and chemically diverse non-nucleosidic HIV-1RT inhibitors
Keywords: NNRTI's binding mode; HF 6-31G; MESP; Conformational mapping;