Investigation of nonlinear optical (NLO) properties by charge transfer contributions of amine functionalized tetraphenylethylene
Keywords: NBO; Vibrational spectra; FMOs; NMR; MEP;
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Experimental (XRD, IR and NMR) and theoretical investigations on 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
Keywords: Pyrazole; Vibrational spectra; NBO; MEP; DFT;
Spectroscopic [FT-IR and FT-Raman] and molecular modeling (MM) study of benzene sulfonamide molecule using quantum chemical calculations
Keywords: Benzene sulfonamide; NBO; HOMO LUMO; GIAO; MEP; NMR
Synthesis, characterization and DFT studies of diethyl 4-hydroxy-6-nitro-4H-chromene-2,3-dicarboxylate
Keywords: Chromene; DFT; Vibrational mode; NBO; MEP; Mulliken charges;
Expedient synthesis of novel pregnane-NSAIDs prodrugs, XRD, stereochemistry of their C-20 derivatives by circular dichroism, conformational analysis, their DFT and TD-DFT studies
Keywords: Pregnane-NSAIDs; NaBH4 reduction; Single crystal XRD; Conformations; Configuration; MEP
Enhanced accumulation of phytosterols and phenolic compounds in cyclodextrin-elicited cell suspension culture of Daucus carota
Keywords: DMADP; dimethylallyl diphosphate; DW; dry weight; FDP; farnesyl diphosphate; FW; fresh weight; GGDP; geranylgeranyl diphosphate; IDP; isopentenyl diphosphate; MEP; methylerythritol 4-phosphate; MVA; mevalonic acid pathway; PCV; packed cell volume; SCC; su
Functional and conformational transitions of mevalonate diphosphate decarboxylase from Bacopa monniera
Keywords: Mevalonate diphosphate decarboxylase; Unfolding; Aggregation; Fluorescence quenching; CD spectroscopy; BmMDD; Bacopa monniera mevalonate diphosphate decarboxylase; CD; circular dichroism; GdnHCl; Guanidine hydrochloride; MEP; 2-C methyl-d-erythritol-4-pho
Synthesis, molecular structure, spectral investigation on (E)-1-(4-bromophenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one
Keywords: Propenone derivate; FT-IR and FT-Raman; DFT and TD-DFT; NMR and UV spectra; MEP;
Characterization of dengue virus 2 growth in megakaryocyte-erythrocyte progenitor cells
Keywords: Dengue virus; Megakaryocyte; Erythrocyte; Progenitor; Meg01; K562; MEP; Electron microscopy;
I-wave periodicity transcranial magnetic stimulation (iTMS) on corticospinal excitability. A systematic review of the literature
Keywords: GABA; γ-aminobutyric acid; ISI; interstimulus interval; iTMS; I-wave periodicity transcranial magnetic stimulation; LTD; long-term depression; LTP; long-term potentiation; MEP; motor-evoked potential; NHMRC; National Health and Medical Research Council;
Vibrational and structural observations upon 3-((1H-benzo[d]imidazol-1-yl)methyl)naphthalen-2-ol from spectral and DFT computing approaches
Keywords: BDMN; NBO; Hyperpolarizability; UV-Vis; MEP;
Synthesis, spectroscopic characterization and crystallographic behavior of a biologically relevant novel indole-fused heterocyclic compound — Experimental and theoretical (DFT) studies
Keywords: Green synthesis; Crystal structure; Direct methods; Interactions; DFT; VEDA; MEP; NLO; HOMO-LUMO
Spectroscopic (FT-IR, FT-Raman, FT-NMR and UV–Vis) investigation on benzil dioxime using quantum computational methods
Keywords: Benzil dioxime; Chemical shifts; NBO; MEP; HOMO-LUMO
Building information modeling-based integration of MEP layout designs and constructability
Keywords: BIM; MEP; Layout; Integration; Design; Constructability
Maternal and early life exposure to phthalates: The Plastics and Personal-care Products use in Pregnancy (P4) study
Keywords: 2OH-MiBP; 2-hydroxy-mono-isobutyl phthalate; BBzP; butyl benzyl phthalate; BPA; bisphenol A; DCHP; dicyclohexyl phthalate; DEHP; di-(2-ethylhexyl) phthalate; DEP; diethyl phthalate; DiBP; di-isobutyl phthalate; DiDP; di-isodecyl phthalate; DiNP; di-isonon
CRISPR interference-guided balancing of a biosynthetic mevalonate pathway increases terpenoid production
Keywords: CRISPR; Clustered regularly interspaced short palindromic repeats; CRISPRi; Clustered regularly interspaced short palindromic repeats interference; MVA; mevalonate; sgRNA; single guide RNA; dCas9; inactive Cas9; IPP; isopentenyl diphosphate; DMAPP; dimeth
A complete synergy on the experimental and theoretical study of the pyridine derivatives – 2-Hydroxy-5-Nitropyridine and 2-Chloro-5-Nitropyridine
Keywords: 2H5NP and 2Cl5NP; DFT; HOMO and LUMO; MEP; NBO
Molecular structure, vibrational, UV, NMR, HOMO-LUMO, MEP, NLO, NBO analysis of 3,5 di tert butyl 4 hydroxy benzoic acid
Keywords: Vibrational assignment; NMR; NLO; UV; MEP; NBO
Vibrational (FT-IR, FT-Raman) and UV–Visible spectroscopic studies, HOMO–LUMO, NBO, NLO and MEP analysis of Benzyl (imino (1H-pyrazol-1-yl) methyl) carbamate using DFT calculaions
Keywords: Benzyl(imino(1H-pyrazol-1-yl)methyl)carbamate; FT-IR; FT-Raman; UV–Vis; NBO; HOMO-LUMO; MEP
Construction and facility management of large MEP projects using a multi-Scale building information model
Keywords: Construction management; Facility management; MEP; BIM; Multi-scale
Exploring “aerogen-hydride” interactions between ZOF2 (ZÂ =Â Kr, Xe) and metal hydrides: An ab initio study
Keywords: Noncovalent interaction; MEP; Ï-hole; QTAIM; NBO;
Repeated measures analysis of associations between urinary bisphenol-A concentrations and biomarkers of inflammation and oxidative stress in pregnancy
Keywords: BPA; Bisphenol-A; PPAR; peroxisome proliferator activated receptor; 8-OHdG; 8-hydroxydeoxyguanosine; CRP; C-reactive protein; LOD; limit of detection; BMI; body mass index; IQR; interquartile range; MEHP; mono-2-ethylhexyl phthalate; MEHHP; mono-2-ethyl-5
Spike-timing-dependent plasticity in the human dorso-lateral prefrontal cortex
Keywords: TMS; transcranial magnetic stimulation; EEG; electroencephalography; STDP; spike-timing-dependent plasticity; GABA; gamma-aminobutyric acid; MEP; motor-evoked potential; TEP; TMS-evoked potential; DLPFC; dorso-lateral prefrontal cortex; M1; primary motor
Rapid, automated online SPE-LC-QTRAP-MS/MS method for the simultaneous analysis of 14 phthalate metabolites and 5 bisphenol analogues in human urine
Keywords: ACN; acetonitrile; APCI; atmospheric pressure chemical ionisation; BPA; bisphenol A; BPAF; bisphenol AF; BPB; bisphenol B; BPF; bisphenol F; BPS; bisphenol S; CE; collision energy; CXP; exit potential; DEHP; di(2-ethylhexyl) phthalate; DP; declustering po
A Jonah-like chymotrypsin from the therapeutic maggot Lucilia sericata plays a role in wound debridement and coagulation
Keywords: Lucilia sericata; Maggot therapy; Wound healing; Serine peptidase; Chymotrypsin; Coagulation; anti-Jonah-IGAb; enriched immunoglobulin fraction from anti-Jonah polyclonal antibody; ECM; extracellular matrix; FITC; fluorescein isothiocyanate; HMWK; high mo
Rhizosphere associated bacteria trigger accumulation of terpenes in leaves of Vitis vinifera L. cv. Malbec that protect cells against reactive oxygen species
Keywords: Vitis vinifera L.; Microbacterium imperiale; Kocuria erythromyxa; Terribacillus saccharophilus; Terpenes; Oxygen consumption; Antioxidant compounds; + K. erythromyxa; bacterized with Kocuria erythromyxa; + M. imperiale; bacterized with Microbacterium im
Cholinergic circuitry functioning in patients with vascular cognitive impairment - no dementia
Keywords: A ratio; motor evoked potential amplitude ratio; AD; Alzheimer's disease; ADL; Activity of Daily Living; AS; Apathy Scale; CADASIL; cerebral autosomal dominant arteriopathy with subcortical infarcts and leukoencephalopathy; CMAP; compound motor action pot
Photoinactivation of tyrosinase sensitized by folic acid photoproducts
Keywords: A; absorbance of the reactant at the excitation wavelength; Aemi; absorbance of the system at emission wavelengths; Aexc; absorbance of the system at excitation; qn,pa,V; absorbed photon flux density; Bip; biopterin; Cap; 6-carboxypterin; IFcorr; correcte
Different cerebral plasticity of intrinsic and extrinsic hand muscles after peripheral neurotization in a patient with brachial plexus injury: A TMS and fMRI study
Keywords: TMS; transcranial magnetic stimulation; fMRI; functional magnetic resonance imaging; MT; motor threshold; MEP; motor evoke potential; MI; primary motor cortex; CC7; contralateral cervical 7; FD; flexor digitorum muscle; APB; abductor pollicis brevis muscl
Theoretical explorations on the molecular structure and IR frequencies of 3-phenyl-1-tosyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine in view of experimental results
Keywords: GAUSSIAN03; Pyrazolo[3,4-d]pyrimidine; Molecular structure; MEP; HOMO-LUMO; Vibrational assignments;
Molecular graphs of Lin, Nan and Cun (n = 6-9) clusters from the density and the molecular electrostatic potential
Keywords: Topology analysis; Molecular graph; MEP; Density; Clusters;
'I-wave' Recruitment Determines Response to tDCS in the Upper Limb, but Only So Far
Keywords: tDCS; Electrode montage; I-waves; MEP; Proximal; TMS;
Original ArticleRetractorless Surgery for Anterior Circulation Aneurysms via a Pterional Keyhole Approach
Keywords: Aneurysm; Pterional approach; Retractorless surgery; CSF; Cerebrospinal fluid; CT; Computed tomography; CTA; Computed tomography angiography; DSA; Digital subtraction angiography; MEP; Motor evoked potential; SEP; Somatosensory evoked potential;
Research articleEnvironmental cues induce changes of steviol glycosides contents and transcription of corresponding biosynthetic genes in Stevia rebaudiana
Keywords: Stevia rebaudiana Bertoni; Steviol glycosides; Transcription; Environmental cues; SGs; steviol glycosides; ST; stevioside; RA; rebaudioside A; MEP; 2-C-methyl-d-erythritol-4 phosphate; DXP; 1-deoxy-d-xylulose 5-phosphate; DXS; DXP synthase; DXR; DXP reduc
Molecular structure, spectroscopic and DFT computational studies on 4,5-bis(tert-butylsulfanyl)phthalonitrile
Keywords: Phthalonitrile; DFT; IR; NMR; NLO; MEP
Sleep Disordered Breathing in Young Boys with Duchenne Muscular Dystrophy
Keywords: AHI; Apnea Hypopnea Index; BMI; Body mass index; CSA; Central sleep apnea; DMD; Duchenne muscular dystrophy; EtCO2; End-tidal carbon dioxide; FVC; Forced vital capacity; FVC%; Percent forced vital capacity; MEP; Maximal expiratory pressure; MIP; Maximal i
Crystal growth and properties of NLO optical crystal – Butylated Hydroxy Toluene (BHT)
Keywords: XRD; B3LYP; MEP; NLO; NBO
Phthalate exposure through different pathways and allergic sensitization in preschool children with asthma, allergic rhinoconjunctivitis and atopic dermatitis
Keywords: DEP; diethyl phthalate; DiBP; di(isobutyl) phthalate; DnBP; di(n-butyl) phthalate; BBzP; benzylbutyl phthalate; DEHP; di(2-ethylhexyl) phthalate; MEP; mono-ethyl phthalate; MnBP; mono-n-butyl phthalate; MiBP; mono-isobutyl phthalate; MBzP; mono-benzyl pht
Decreased Diaphragm Excursion in Stroke Patients With Dysphagia as Assessed by M-Mode Sonography
Keywords: Cough; Deglutition disorders; Diaphragm; Rehabilitation; Stroke; Ultrasonography; DB; deep breathing; FEV1; forced expiratory volume in 1 second; FVC; forced vital capacity; MBI; Modified Barthel Index; MEP; maximum expiratory pressure; MIP; maximum inspi
Respiratory muscle dysfunction in facioscapulohumeral muscular dystrophy
Keywords: Respiratory failure; Facioscapulohumeral muscular dystrophy; Pulmonary function tests; Mechanical ventilation; Neuromuscular respiratory dysfunction; AHI; apnea/hypopnea index; BMI; body mass index; ERV; expiratory reserve volume; FSHD; facioscapulohumera
The Effectiveness of 1Hz rTMS Over the Primary Motor Area of the Unaffected Hemisphere to Improve Hand Function After Stroke Depends on Hemispheric Dominance
Keywords: Stroke; Repetitive transcranial magnetic stimulation; Motor impairment; Upper limb; Hand dominance; Dominant hemisphere; left hemisphere by right-handed volunteers, right hemisphere by left-handed volunteers; TMS; transcranial magnetic stimulation; rTMS;
Molecular structure and interaction energy studies of 4, 4â²-methoxy bis-hydrazone
Keywords: Liquid crystal; GAMESS; MEP; HOMO; LUMO; Intermolecular interactions;
Functional neuronal anisotropy assessed with neuronavigated transcranial magnetic stimulation
Keywords: AI; anisotropy index; D; direct wave; DTI; diffusion tensor imaging; EF; electric field; EMG; electromyography; FA; fractional anisotropy; FDI; first dorsal interosseous; FWHM; full width at half maximum; I; indirect wave; MEP; motor evoked potential; MRI
Sparfloxacin charge transfer complexes with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone and tetracyanoquinodimethane: Molecular structures, spectral, and DFT studies
Keywords: Pharmaceutical analysis; Fluoroquinolone; Charge transfer; MEP
Exposure to phthalates, bisphenol A and metals in pregnancy and the association with impaired glucose tolerance and gestational diabetes mellitus: The MIREC study
Keywords: BMI; body mass index; BPA; bisphenol A; CRP; C-reactive protein; DEHP; di(2-ethylhexyl)phthalate; EDC; endocrine disrupting chemical; GCT; glucose challenge test; GDM; gestational diabetes mellitus; IGT; impaired glucose tolerance; LOD; limit of detection
Synthesis, spectroscopic (UV–vis and GIAO NMR), crystallographic and theoretical studies of triazine heterocyclic derivatives
Keywords: 1,2,4-Triazine; Crystal structure; DFT; Non-linear optical properties; HOMO–LUMO; MEP
Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of Nickel (II) complex with picolinate: AÂ combined experimental and theoretical study
Keywords: Picolinic acid; X-ray diffraction; Vibration spectra; Nonlinear optic; DFT; MEP;
Synthesis, spectroscopic, DFT, cytotoxicity and antimicrobial activity of Pd(II) and Pt(II) complexes of N,N-chelated benzimidazole derivatives
Keywords: MCF7; Benzimidazole; Spectroscopic; DFT; MEP; NBO
Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
Keywords: DFT; Pyrazoline; FT-IR; MEP; Molecular docking
Infrared spectrum, structural and optical properties and molecular docking study of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde
Keywords: DFT; Pyrazoline; FT-IR; MEP; Molecular docking