DFT, FT-Raman and FT-IR investigations of 5-methoxysalicylic acid
Keywords: 5-Methoxysalicylic acid; Vibrational spectra; PED; DFT
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The effect of electron charge transfer in biological activity and vibrational wavenumbers of 2′-Deoxyuridine and 5-Fluoro-2′-Deoxyuridine: DFT approach
Keywords: DFT calculation; PED; NBO analysis; ICT
Health-Related Quality of Life Across Pediatric Chronic Conditions
Keywords: ANCOVA, Analysis of covariance; CF, Cystic fibrosis; EGID, Eosinophilic gastrointestinal disorder; FDA, Food and Drug Administration; HRQOL, Health-related quality of life; IBD, Inflammatory bowel disease; MANCOVA, Multivariate analysis of covariance; Ped
Quantum chemical DFT study of 4-azatricyclo [5.2.2.02,6] undecane-3,5,8-trione
Keywords: IR; Raman; DFT calculations; Azatricyclo; PED; Hyperpolarizability
Vibrational spectra and computational study of 3-amino-2-phenyl quinazolin-4(3H)-one
Keywords: Quinazoline; IR; Raman; HF; DFT calculations; PED
Vibrational spectra and normal coordinate analysis of plant growth regulator 1-naphthalene acetamide
Keywords: Vibrational spectra; DFT; Normal coordinate analysis; PED; NBO; Conjugation
Experimental (FT-IR and FT-RS) and theoretical (DFT) studies of molecular structure and internal modes of [Mn(NH3)6](NO3)2
Keywords: Hexamine Werner-type complexes; [Mn(NH3)6](NO3)2; Vibrational spectra; FT-IR; FT-RS; DFT calculations; PED
Experimental (FT-IR, FT-RS) and theoretical (DFT) studies of vibrational dynamics and molecular structure of 4-n-pentylphenyl-4â²-n-octyloxythiobenzoate (8OS5)
Keywords: Liquid crystals; Thiobenzoates; 8OS5; FT-IR; FT-RS; Quantum-chemical calculations ab initio HF and DFT; Vibrational analysis; PED; Phase transitions;
Spectroscopic investigations and computational study of 4-(3-bromopropyl)-4-azatricyclo [5.2.2.02,6]undecane-3,5,8-trione
Keywords: FT-IR; FT-Raman; DFT calculations; Azatricyclo; PED
Effect of Skeletonization of the Internal Thoracic Artery for Coronary Revascularization on the Incidence of Sternal Wound Infection
Keywords: BITA; bilateral internal thoracic artery; CI; confidence interval; COPD; chronic obstructive pulmonary disease; ITA; internal thoracic artery; LITA; left internal thoracic artery; OR; odds ratio; PED; pedicled grafts; RITA; right internal thoracic artery;
Simple ortho- and para-hydroquinones as compounds neuroprotective against oxidative stress in a manner associated with specific transcriptional activation
Keywords: ARE; antioxidant-responsive element; BSA; bovine serum albumin; CA; carnosic acid; DEM; diethylmalate; FA; fumaric acid; Dt-BHQ; 2,5-di-tert-butylhydroquinone; GSH; reduced glutathione; MTT; 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide; N
Analysis of the normal modes of molecules with D3h symmetry: Infrared spectra of monomeric s-triazine and cyanuric acid
Keywords: s-Triazine; Cyanuric acid; Matrix isolation; Normal modes; PED; IR spectra; Degenerate vibrations
Interpretation of vibrational and NMR spectra of allyl acrylate: An evidence for several conformers
Keywords: Allyl acrylate; Conformers; DFT; IR; NMR; PED; Raman
Ranibizumab Combined With Low-Dose Sorafenib for Exudative Age-Related Macular Degeneration
Keywords: AMD; age-related macular degeneration; IC50; 50% inhibitory concentration; OCT; optical coherence tomography; PED; pigment epithelial detachment; VEGF; vascular endothelial growth factor; VEGFR; VEGF receptor;
pH-dependent Raman study of pyrrole and its vibrational analysis using DFT calculations
Keywords: pH-dependent Raman study; Pyrrole; DFT calculations; Vibrational spectra; PED; PCM model
Ar-matrix IR spectra of 2-propanol and its OD, D7 and D8 isotopologues
Keywords: 2-Propanol; Ar-matrix; Conformation; IR; Isotopologues; PED
Analysis of vibrational spectra of l-alanylglycine based on density functional theory calculations
Keywords: DFT; Normal coordinate analysis; PES scan; NBO analysis; PED
Factors that influence particle formation during pulsed electron deposition of YBCO precursors
Keywords: Pulsed electron deposition; PED; Particles; YBCO
Potential energy distribution study of infrared frequencies of methylamine and methylphosphine
Keywords: PED; Methylamine; Methylphosphine; Normal mode analysis; Infrared spectra;
Recent trends and progress in trace-element speciation
Keywords: AED; Atomic emission detector; AFS; Atomic fluorescence spectroscopy; AGNES; Absence of Gradients and Nernstian Equilibrium Stripping; CE; Capillary electrophoresis; EDTA; Ethylediamine tetraacetate; EI; Electron impact; ESI; Electrospray ionization; FIA;
Comparison of liquid chromatographic methods with direct detection for the analysis of gentamicin
Keywords: Comparison; LC; PED; ELSD; Gentamicin
Vibrational modes of 2,6-, 2,7-, and 2,3-diisopropylnaphthalene. A DFT study
Keywords: Diisopropylnaphthalene; DFT; PED; IR; Raman
Scaling effects in the plasticity of nickel
Keywords: Nickel; ECAP; PED; Grain size; Deformation mechanism; Strain-rate sensitivity
The equilibrium structures, vibrational spectra, NLO and directional properties of transition dipole moments of diguanidinium arsenate monohydrate and diguanidinium phosphate monohydrate
Keywords: Guanidinium; DFT; RHF; Transition dipole moment; Oriented gas model; PED; Hyperpolarizability;
The structure, vibrational spectra and nonlinear optical properties of the l-lysine × tartaric acid complex—Theoretical studies
Keywords: l-Lysine; Tartaric acid; DFT; B3LYP; RHF; Time-dependent HF; Nonlinear optics; Hydrogen bond; PED
Role of third extracellular domain of plasma membrane Ca2+-Mg2+-ATPase based on the novel inhibitor caloxin 3A1
Keywords: EDTA; ethylenediamine tetra-acetic acid; EGTA; ethylene glycol-bis(β-aminoethyl ether)-N,N,Nâ²,Nâ²-tetraacetic acid; PMCA; plasma membrane Ca2+-pump(s); KHLH; keyhole limpet haemocyanin; PBS; phosphate-buffered saline; MOPS; morpholino propanesulfonate
Effect of Ventricular Size and Patch Stiffness in Surgical Anterior Ventricular Restoration: A Finite Element Model Study
Keywords: 22; SAVER; surgical anterior ventricular restoration; LV; left ventricular; FE; finite element; SV; stroke volume; 3-D; three-dimensional; 2-D; two-dimensional; C; diastolic stiffness parameter; Tmax; the isometric tension achieved at the longest sarcomer
Interaction of Na(I), Ni(II) and Cu(II) with 2-cyano-2-(hydroxyimino)acetic acid: Spectroscopic and theoretical studies
Keywords: Cyanoxime complexes; IR; Raman; DFT; PED; Atomic charges;
The theoretical calculations of vibrational spectra of guanidine selenate and guanidinium sulphate. Determination of direction of transition dipole moments by two methods: oriented gas model and changes in displacement eigenvectors computed by DFT method
Keywords: Guanidinium; DFT; RHF; Transition dipole moment; Oriented gas model; PED;
Structural and vibrational investigation of para-nitraminopyridine N-oxide
Keywords: p-Nitraminopyridine N-oxide; Vibrational spectra; DFT; Hydrogen bonds; Nonlinear optics; PED; TDHF;