Keywords: DFT; Quinoline; Hyperpolarizability; NBO; FT-IR; FT-Raman
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Keywords: DFT; FTIR; FT-Raman; MEP; NBO
Keywords: Cyanuric acid; FTIR; FT-Raman; NBO; HOMO–LUMO; MEP
Keywords: 4,4-Dimethyl-2-oxazoline; FT-IR; FT-Raman; NMR; NBO; HOMO–LUMO
Keywords: QPPO; NLO; TED; NBO; HOMO-LUMO; Vibrational spectra;
Keywords: FTIR; FT-Raman; NMR; cis-2-Methoxycinnamic acid; DFT; NBO
Keywords: Charge-transfer; Topological analysis; Electron density; Energy decomposition; NBO;
Keywords: 4DMAP; HOMO–LUMO; Vibrational spectra; NBO; FT-IR; FT-Raman
Keywords: Azo–azomethine; TD-DFT; 1,2,4-Triazole; GIAO; CSGT; NBO
Keywords: Vibrational spectra; Tautomers; HOMO–LUMO; NBO
Keywords: Ethyl cation; Rare gases; B3LYP; QTAIM; NBO
Keywords: Dipyrromethane; Aroylhydrazone derivative; NBO; Hydrogen-bonding; QTAIM; First hyperpolarizability
Keywords: COR; DFT; NBO; Alkaloid; Quantum chemical calculations;
Keywords: Ionization energy; Steroids; Photoelectron spectroscopy; SAC-CI; NBO; Cholesterol;
Keywords: 1,10-Phenanthroline-5,6-dione; 2-Naphthoxyacetic acid; 2-Formylphenoxyacetic acid; DFT; MEP; NBO
Keywords: Losartan; FT-IR; UV–Visible; Hyperpolarizability; NBO
Keywords: FTIR; FT-Raman; DFT; NBO; PED;
Keywords: FT-IR; FT-Raman; HF/DFT studies; NBO; Chair flip; 4-Ethylmorpholine;
Keywords: 3BDPA; PED; NBO; NLMO; MEP;
Keywords: Photochromism; Density functional theory; Spectroscopy; NBO; QST3;
Keywords: 4,4-Dimethyl-1-phenylpentane-1,3-dione; Density functional theory; Intramolecular hydrogen bond; Vibrational spectroscopy; Atoms in molecules theory; NBO;
Keywords: ACP; antegrade cerebral perfusion; AMES; assisted movement with enhanced sensation; AMPA; α-amino-3-hydroxy-5-methyl-4-isoxazole-propionic acid; BAIPC; bilateral arm ischemic preconditioning; BBB; blood-brain barrier; BCI; Brain-Computer Interface; B
Keywords: DFT; density functional theory; B3LYP; Becke, three-parameter, Lee-Yang-Parr; BDE; bond dissociation energy; IP; ionization potential; ZPE; zero point energy; NBO; natural bond orbital; IC50; the half-maximal inhibitory concentration; DPPH; 2,2-diphen
Keywords: Gases; Neuroprotective effect; Mechanism; Clinical translation; Research perspectives; AD; Alzheimer's disease; AMPA; alpha-amino-d-hydroxy-5-methyl-4-isoxazole-propionate; Ar; argon; ATA; absolute atmosphere; ATP; adenosine triphosphate; BBB; blood-bra
Keywords: Pnicogen bonds; Hydrogen bonds; QTAIM; NBO; Bent rule;
Keywords: FT-IR; FT-Raman vibrational spectra; NBO; HOMO-LUMO; 4-Chloro-2-nitroanisole;
Keywords: DFT/B3LYP/6-31G(d,p); NLO; NBO; XRD; MEP;
Keywords: 2-AID; 2-acetylindan-1,3-dione; C-form; closed form; O-form; open form; DFT; Density Functional Theory; NBO; Natural Bond Orbital; AIM; Atoms-In-Molecule; IMHB; intramolecular hydrogen bond; BCP; Bond Critical Point; MEPS; molecular electrostatic potentia
Keywords: l-leucine l-leucinium picrate; Vibrational spectroscopy; DFT; NBO; First hyperpolarizability;
Keywords: Phthalonitrile; DFT; NMR; NBO
Keywords: Sulfanilamide; Antibiotic; XRD; NBO; FMO; FT-IR
Keywords: CNA; TD-DFT; TED; NLO; NBO; Fukui indices
Keywords: FT-IR; DFT; UV–Vis; NMR; NLO; NBO
Keywords: Ionization energy; Vitamin C; SAC-CIR-SD-; Photoelectron spectrum; NBO
Keywords: Pnicogen bond; Cooperativity; Ab initio; Halogen bond; Lithium bond; NBO
Keywords: Ischemia/reperfusion injury; EtOH; NBO; Neuroprotection; MCT; Stroke; Lactic acidosis
Synthesis, characterization, conformational equilibrium and intramolecular hydrogen bond analysis of Novel Azocalix[4]arenes including acryloyl moiety using DFT studies
Keywords: Azocalix[4]arene; calix[4]arene; Conformation; Acryloyl chloride; DFT; NBO;
Synthesis, spectroscopic investigation and biological activities of copper(II) complex of 2-(2,4-difluorophenyl)pyridine: A combined theoretical and experimental study
Keywords: XRD; Antimicrobial activity; FT-IR; DFT; NBO;
Synthesis, spectroscopic (UV-vis, FT-IR and NMR), solubility in various solvents, X-ray, NBO, NLO and FMO analysis of (L1) and [(L1)PdCl2] complex: A comprehensive experimental and computational study
Keywords: X-ray crystallography; UV-vis; NMR; FT-IR; NLO; Solvent effect; NBO; Global hardness; Global softness; Electro negativity; Electrophilicity index; Chemical potential;
The molecular structure of 5-X-isatines where (XÂ =Â F, Cl, and Br) determined by gas-phase electron diffraction with theoretical calculations
Keywords: Molecular structure; Gas-phase electron diffraction; Aromaticity; Induced current density; Condensed Fukui functions; Reactivity; NBO; NICS; HOMA; ACID; ICSS;
Insight into mechanism of iron-oxides reduction in atmospheres of CH4 and CO
Keywords: Iron oxide; Carburization; CO conversion; CH4 conversion; DFT; IRC; NBO;
The interaction of hydrogen with Li-coated C70 fullerene: A DFT study
Keywords: C70 fullerene; Li decoration; Hydrogenation; DFT; NBO;
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;
Low temperature X-ray structure analyses combined with NBO studies of a new heteroleptic octa-coordinated Holmium(III) complex with N,N,N-tridentate hydrazono-phthalazine-type ligand
Keywords: Holmium(III); Hydrazono-phthalazine; Hirshfeld; NBO; QTAIM;
1H-pyrazole-3-carboxylic acid: Experimental and computational study
Keywords: 1H-pyrazole-3-carboxylic acid; FT-IR; UV-Vis; NLO; NBO; TD/B3LYP and HSEh1PBE levels;
Improved keeping quality of Dendrobium “Bom” orchids using nutrients entrapped in a biodegradable hydrogel
Keywords: 1-MCP; 1-methylcyclopropene; CS; sucrose release from hydrogel absorbent in deionized water (gâ¯Lâ1); KTB; flower opening rate constant (dayâ1); KTS; flower senescence rate constant (dayâ1); NBO; number of flowers opened; NFS; number of flowers sen
Trichlorostannyl complexes of Ruthenium(II): Synthesis, structure, reactivity and computational studies
Keywords: Ruthenium complexes; Trichlorostannyl ligand; Diphosphinite ligand; DFT; NBO;
Interaction of polyelectrolyte complex between sodium alginate and chitosan dimers with a single glyphosate molecule: A DFT and NBO study
Keywords: Sodium alginate; Chitosan; H-bond; Polyelectrolyte complexes; DFT; NBO;
Molecular structure, spectroscopic studies, and copperoxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach
Keywords: Copper (II) α-methylacetylacetonate; Copper (II) α-ethylacetylacetonate; NBO; AIM; Vibrational assignment;
Structural, vibrational and quantum chemical investigations for 6,7-dichloro-2-methyl-5,8-quinolinedione. Cytotoxic and molecular docking studies
Keywords: 2-Methyl-5,8-quinolinedione; Crystal structure; Molecular docking study; NBO; NLMO; MEP; IR spectroscopy; NQO1 protein;