Keywords: IR; Raman; DFT; Epinephrine; NBO; NCA;
مقالات ISI (ترجمه نشده)
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Keywords: Phthalocyanine; DFT; Raman; IR and UV-Vis; NBO; MEP; NLO parameters;
Keywords: Electrostatic potential; Ab initio; QTAIM; NBO; Cooperativity;
Keywords: NbO; Transition metal; Hydrogen storage; Density functional theory;
Keywords: Charge-inverted hydrogen bond; CIHB; Hydride; Carbene; Singlet; Triplet; QTAIM; NBO; Orbitals; Electrostatic potential;
Keywords: Acetylene hydration; Bio-inspired catalyst; DFT; Group six metals; NBO;
Keywords: DFT; IR; Raman; Norepinephrine; NBO; NCA;
Keywords: Water; Acetamide; DFT; H-bond; NBO; QTAIM;
Keywords: Single crystal XRD; Hydrogen bonding; Hirshfeld surface analsyis; DFT; NBO;
Keywords: 1,3-Diphenylpyrazole-4-propionic acid; Molecular docking; Prostaglandin; Cyclooxygenase; DFT; NBO;
Keywords: Vanillylmandelic acid; Antioxidant activity; DFT; NBO; QTAIM;
Keywords: Hydrogen bonding; Charge transfer energy; Electrostatic interactions; AIM; NBO;
Keywords: Bio-oil; Pyrolysis oil; pH neutralization; Electrosorption; Capacitive deionization; Microbial electrolysis; AqBO; aqueous bio-oil; ASTM; American Society for Testing and Materials; BET; Brunauer-Emmet-Teller; BJH; Barrett-Joyner-Halenda; BOAP; bi
Keywords: Rotational diffusion; SED hydrodynamics; Nonpolar; GW and DKS; NBO; DFT;
Keywords: 1H NMR; Non-covalent interactions; Hydrogen bonding; NBO; NCI-RDG surfaces; Vibrational frequency; Electron density differences maps;
Keywords: NF1; Neurofibromatosis type 1; MTS; Mesial Temporal Sclerosis; FCD; Focal Cortical Dysplasia; mTOR; Mechanistic Target Of Rapamycin; GTC; Generalized Tonic-Clonic; NBO; Neurofibromatosis Bright Objects; Neurofibromatosis type 1; Mesial temporal sclerosis;
Keywords: EFB; empty fruit bunch; TMP; thermomechanical pulp; Py; GC/MS pyrolysis-gas chromatography-mass spectrometry; NBO; nitrobenzene oxidation; S; syringyl; G; guaiacyl; Sa; syringaldehyde; Va; vanillin; Empty fruit bunch; Thermomechanical pulp; Pyrolysis-gas
A computational investigation on the structure, global parameters and antioxidant capacity of a polyphenol, Gallic acid
Keywords: GA; Gallic acid; DFT; density functional theory; NBO; Natural Bond Orbital; ESP; electrostatic potential; SDF; standard data file; GJF; Gaussian Job File; HOMO; Highest Occupied Molecular Orbital; LUMO; Lowest Unoccupied Molecular Orbital; AIP; Adiabatic
Keywords: Ï-hole; Ab initio; NBO; Charge transfer; NCI analysis;
Keywords: Cooperativity; Charge-transfer; Electrostatic potential; NBO; C5H5B;
Keywords: Desulfurization; Extraction; Ionic liquid; Fuel; Phosphonium; DFT; NBO; EDA;
Bromazepam: Crystal structure, spectroscopic and quantum chemical calculations
Keywords: Crystal structure; H-bond; Vibrational spectroscopy; Ionization constant; NBO;
Keywords: DFT; IR; Raman; Octopamine; NBO; NCA; HOMO; LUMO;
Keywords: Indole-2,3-dione; Isatin; Molecular structure; Gas-phase electron diffraction; Aromaticity; Induced current density; NBO; NICS; HOMA; ACID; ICSS; JXDYKVIHCLTXOP-UHFFFAOYSA-N;
Keywords: Semicarbazone; Chemosensor; Single crystal; TDDFT; ESPT; NBO;
Keywords: Hydrogen adsorption; Sumanene; Carbon nanostructure; NBO; Nitrogen doping; Physisorption;
Keywords: 2-Coumaranone; FT-IR; FT-RAMAN; UV spectra; Fluorescence imaging; NBO;
Keywords: DFT; ELF; QTAIM; NBO;
Keywords: DFT; FTIR; FT-Raman; NBO; NLO; Molecular docking;
Keywords: DFT; IR; Raman; Tyramine; NBO; NCA;
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: Molecular structure; Vibrational spectra; Polarizabilities; NBO; HOMO-LUMO energy;
Keywords: NBO; Z-scan; Hyperpolarizability; Cubic nonlinearity; Vibrational spectra;
Keywords: Pyridine-4-aldoxime nitrate salt; AIM; NBO; Mayers bond order; Transition state;
Spectroscopic (far or terahertz, mid-infrared and Raman) investigation, thermal analysis and biological activity of piplartine
Keywords: Piplartine; Infrared; Raman; AIM; NBO; Molecular docking;
Keywords: Malonaldehyde; Intramolecular hydrogen bond; Î -electron delocalization; Aromaticity indices; AIM; NBO;
Keywords: Acetaminophen; Solvent effect; Global reactivity indices; AIM; NBO;
Keywords: Protic ionic liquids; Proton transfer; Interaction energy; FTIR spectra; NBO; AIM;
Keywords: Omeprazole; Amoxicillin; Drugs interactions; Disordered phases; DFT; QTAIM; NBO; FTIR; ssNMR
Keywords: Hydrazone; Crystal structure; FTIR spectroscopy; Raman spectroscopy; Hydrogen bond; NBO; AIM topological analysis
Keywords: FT-IR; FT-R; DFT; NBO
Keywords: NBO; Ischemic penumbra; Cerebral ischemia; Reperfusion; MRI; Diffusion; Arterial spin labeling;
Keywords: Histamine; IR and Raman spectra; DFT; NCA; NBO
Keywords: DFT calculations; Prothionamide; Potential energy surface map; NBO; Vibrational spectra; ELF
Keywords: FT-IR; FT-Raman; TED; NBO; Pyrolidin
Keywords: Hydrogen adsorption; Physisorption; Sumanene; Carbon nanostructure; Boron doping; NBO
Keywords: DFT; HOMO-LUMO; Molecular structure; NBO; Vibrational; IR and Raman spectra
Keywords: Molecular electrostatic potential; Ab initio; QTAIM; NBO; Cooperativity;
Keywords: Azodicarboxylates; X-ray crystal structure; DFT; NBO; Diaza-Diels-Alder;
Keywords: DFT; Quinoline; Hyperpolarizability; NBO; FT-IR; FT-Raman