A combined experimental and DFT investigation of disazo dye having pyrazole skeleton Fulltext Access 29 Pages 2017
2-((E)-(6-fluorobenzo[d]thiazol-2-ylimino) methyl)-4-chlorophenol; synthesis, characterization, crystal structure, Hirshfeld surface analysis and BSA binding studies Fulltext Access 29 Pages 2017
Growth, structural and characterization of a novel third order nonlinear optical Benzimidazolium Maleate single crystal Fulltext Access 29 Pages 2017
Synthesis and characterization of a new zinc(II) complex with tetradentate azo-thioether ligand: X-ray structure, DNA binding study and DFT calculation Fulltext Access 29 Pages 2017
Influence of synthesis conditions on complexation of Cu (II) with O,N,O tridentate hydrazone ligand. X-ray diffraction and spectroscopic investigations Fulltext Access 29 Pages 2017
Synthesis, crystal structure, catalytic and anti-Trypanosoma cruzi activity of a new chromium(III) complex containing bis(3,5-dimethylpyrazol-1-yl)methane Fulltext Access 29 Pages 2017
Synthesis, structural, solubility and anticancer activity studies of salts using nucleobases and sulfonic acids coformer Fulltext Access 29 Pages 2017
Syntheses, characterisation and crystal structures of ferrocenyl βâdiketones and their Schiff base NNO ligand derivatives with 2-picolylamine Fulltext Access 29 Pages 2017
Three-component one-pot synthesis of novel pyrido[2,3-d]pyrimidine indole substituted derivatives and DFT analysis Fulltext Access 29 Pages 2017
Synthesis, crystal structure, physico-chemical characterization of a new hybrid material, (2-hydroxyethyl)piperazine-1,4-diium hexachlorostannate(IV) monohydrate Fulltext Access 29 Pages 2017
Structure and nonlinear optical properties of (E)-1-(4-aminophenyl)-3-(3-chlorophenyl) prop-2-en-1-one: A promising new D-Ï-A-Ï-D type chalcone derivative crystal for nonlinear optical devices Fulltext Access 29 Pages 2017
Syntheses, structural characterization and spectroscopic studies of cadmium(II)-metal(II) cyanide complexes with 4-(2-aminoethyl)pyridine Fulltext Access 29 Pages 2017
Copper atom representation in charge density analysis of (5-chlorosalicylate)-(2,9-dimethylphenanthroline)-(aqua) copper complex: Experimental and theoretical study Fulltext Access 29 Pages 2017
Polymorphs of 4-isopropylbenzylidine thiophene-2-carbohydrazide: Crystal growth and density functional theory computations Fulltext Access 29 Pages 2017
Structural, optical and morphological characterization of Cu-doped α-Fe2O3 nanoparticles synthesized through co-precipitation technique Fulltext Access 29 Pages 2017
Growth and characterization of dl-Mandelic acid (C6H5CH(OH)CO2H) single crystal for third-order nonlinear optical applications Fulltext Access 29 Pages 2017
Synthesis, characterization, DFT calculations and antibacterial activity of palladium(II) cyanide complexes with thioamides Fulltext Access 29 Pages 2017
FT-IR, micro-Raman and UV-vis spectroscopic and quantum chemical calculation studies on the 6-chloro-4-hydroxy-3-phenyl pyridazine compound Fulltext Access 29 Pages 2017
The effect of metal and substituent on DNA binding, cleavage activity, and cytotoxicity of new synthesized Schiff base ligands and Zn(II) complex Fulltext Access 29 Pages 2017
Toward a generalized computational workflow for exploiting transient pockets as new targets for small molecule stabilizers: Application to the homogentisate 1,2-dioxygenase mutants at the base of rare disease Alkaptonuria Fulltext Access 29 Pages 2017
New 4-carboxylphthalhydrazidate-bridged Mn2+/In3+ coordination polymers Fulltext Access 29 Pages 2017
Design, synthesis and characterization of macrocyclic ligand based transition metal complexes of Ni(II), Cu(II) and Co(II) with their antimicrobial and antioxidant evaluation Fulltext Access 29 Pages 2017
Thin films of protein (BSA, lysozyme) - Polyelectrolyte (PSS) complexes show larger red-shift in optical emissions irrespective of protein conformation Fulltext Access 29 Pages 2017
Design, synthesis, spectral characterization, DNA interaction and biological activity studies of copper(II), cobalt(II) and nickel(II) complexes of 6-amino benzothiazole derivatives Fulltext Access 29 Pages 2017
Experimental and theoretical analysis of 2-amino 1-methyl benzimidazole molecule based on DFT Fulltext Access 29 Pages 2017
Critical behaviors near the paramagnetic-ferromagnetic phase transitions of La0.47Eu0.2Pb0.33MnO3 and La0.47Y0.2Pb0.33MnO3 perovskites Fulltext Access 29 Pages 2017
Assessment of the link between quantitative biexponential diffusion-weighted imaging and contrast-enhanced MRI in the liver Fulltext Access 29 Pages 2017
Structural characterization, vibrational study, NLO and DFT calculations of a novel organic sulfate monohydrate templated with (S)-(-)-2,6-diammonium-4,5,6,7-tetrahydrobenzothiazole Fulltext Access 29 Pages 2017
Synthesis of novel fluorinated chalcones derived from 4â²-morpholinoacetophenone and their antiproliferative effects Fulltext Access 29 Pages 2017
Longitudinal MRI evaluation of neuroprotective effects of pharmacologically induced hypothermia in experimental ischemic stroke Fulltext Access 29 Pages 2017
Distorted square-antiprism geometry of new zirconium (IV) Schiff base complexes: Synthesis, spectral characterization, crystal structure and investigation of biological properties Fulltext Access 29 Pages 2017
Early responses assessment of neoadjuvant chemotherapy in nasopharyngeal carcinoma by serial dynamic contrast-enhanced MR imaging Fulltext Access 29 Pages 2017
Non-contrast-enhanced 3D MR portography within a breath-hold using compressed sensing acceleration: A prospective noninferiority study Fulltext Access 29 Pages 2017
Functional Morphology of the Olfactory Mucosa and Olfactory Bulb in Fossorial Rodents: The East African Root Rat (Tachyoryctes splendens) and the Naked Mole Rat (Heterocephalus glaber) Fulltext Access 29 Pages 2017
Finite element analysis to investigate variability of MR elastography in the human thigh Fulltext Access 29 Pages 2017
ScipionCloud: An integrative and interactive gateway for large scale cryo electron microscopy image processing on commercial and academic clouds Fulltext Access 29 Pages 2017
Syntheses, structural characterization, luminescence and optical studies of Ni(II) and Zn(II) complexes containing salophen ligand Fulltext Access 30 Pages 2017
Investigations on structural and photoluminescence mechanism of cerium doped l-Histidine hydrochloride mono hydrate single crystals for optical applications Fulltext Access 30 Pages 2017
Experimental and theoretical study on a new copper(II) complex derived from pyridoxal hydrochloride and 1,2-diaminocyclohexane Fulltext Access 30 Pages 2017
3,4-Dimethyl diphenyldithiophosphate of mononuclear cobalt(II) with N-donor ligands: Synthesis, structural characterization, DFT and antibacterial studies Fulltext Access 30 Pages 2017
Synthesis, crystal growth and characterization of bioactive material: 2- Amino-1H-benzimidazolium pyridine-3-carboxylate single crystal- a proton transfer molecular complex Fulltext Access 30 Pages 2017
Decorin and biglycan are necessary for maintaining collagen fibril structure, fiber realignment, and mechanical properties of mature tendons Fulltext Access 30 Pages 2017
Common lines modeling for reference free Ab-initio reconstruction in cryo-EM Fulltext Access 30 Pages 2017
Synthesis, structural characterization and quantum chemical calculations on 1-(isomeric methylbenzoyl)-3-(4-trifluoromethylphenyl)thioureas Fulltext Access 30 Pages 2017
Y flowering? Regulation and activity of CONSTANS and CCT-domain proteins in Arabidopsis and crop species Fulltext Access 30 Pages 2017
Transcriptional and epigenetic analyses of the DMD locus reveal novel cisâacting DNA elements that govern muscle dystrophin expression Fulltext Access 30 Pages 2017
Vibrational spectra and molecular structure of isomeric 1-(adamantan-1-ylcarbonyl)-3-(dichlorophenyl)thioureas Fulltext Access 30 Pages 2017
The prognostic reliability of intracranial pressure monitoring and MRI data in severe traumatic brain injury Fulltext Access 30 Pages 2017
Experimental and theoretical IR study of methyl thioglycolate, CH3OC(O)CH2SH, in different phases: Evidence of a dimer formation Fulltext Access 30 Pages 2017
A novel copper (II) complex containing a tetradentate Schiff base: Synthesis, spectroscopy, crystal structure, DFT study, biological activity and preparation of its nano-sized metal oxide Fulltext Access 30 Pages 2017
Enhanced Laws textures: A potential MRI surrogate marker of hepatic fibrosis in a murine model Fulltext Access 30 Pages 2017
Assessing the effect of football play on knee articular cartilage using delayed gadolinium-enhanced MRI of cartilage (dGEMRIC) Fulltext Access 30 Pages 2017
Combined multi-pharmacophore, molecular docking and molecular dynamic study for discovery of promising MTH1 inhibitors Fulltext Access 30 Pages 2017
Protein β-sheet prediction using an efficient dynamic programming algorithm Fulltext Access 30 Pages 2017
Template synthesis of two new supramolecular zinc(II) complexes containing pentadentate N3O2 semicarbazone ligand: Nanostructure synthesis, Hirshfeld surface analysis, and DFT studies Fulltext Access 30 Pages 2017
Half-sandwich d6 metal complexes with bis(pyridine carboxamide)benzene ligand: Synthesis and spectral analysis Fulltext Access 30 Pages 2017
Effect of micellar collisions and polyvinylpyrrolidone confinement on the electrical conductivity percolation parameters of water/AOT/isooctane reverse micelles Fulltext Access 30 Pages 2017
Exploration of inclusion complexes of probenecid with α and β-cyclodextrins: Enhancing the utility of the drug Fulltext Access 30 Pages 2017
Synthesis, characterization and investigation of electrochemical and spectroelectrochemical properties of non-peripherally tetra-5-methyl-1,3,4-thiadiazole substituted copper(II) iron(II) and oxo-titanium (IV) phthalocyanines Fulltext Access 30 Pages 2017
Synthesis, structural characterization and antioxidant activity of some vanadium(IV), Mo(VI)/(IV) and Ru(II) complexes of pyridoxal Schiff base derivatives Fulltext Access 30 Pages 2017
Role of halogen atoms in the formation of one-dimensional Cu(I) coordination polymers based on 2-amino-5-halopyrimidine Fulltext Access 30 Pages 2017
A novel coordination polymer of 7-azaindole-3-carboxylic acid with sodium ions: crystal and molecular structures, vibrational spectra and DFT calculations Fulltext Access 30 Pages 2017
FTIR, FTRaman, UV-Visible and NMR spectroscopic studies on 3,3â²,4,4â²-tetrachloroazoxybenzene, an azoxybenzene derivative with toxic effects Fulltext Access 30 Pages 2017
Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules Fulltext Access 30 Pages 2017
A Hirshfeld surface analysis, supramolecular structure and magnetic properties of a new Cu(II) complex with the 4-amino-6-methoxypyrimidine ligand Fulltext Access 30 Pages 2017
Synthesis, growth, structural, optical, thermal, electrical and mechanical properties of hydrogen bonded organic salt crystal: Triethylammonium-3, 5-dinitrosalicylate Fulltext Access 30 Pages 2017
Construction of new biopolymer (chitosan)-based pincer-type Pd(II) complex and its catalytic application in Suzuki cross coupling reactions Fulltext Access 30 Pages 2017
Synthesis, spectral and structural characterization of isobutyl 4-(2-chlorophenyl)-5-cyano-6-(((dimethylamino)methylene)amino)-2-methyl-4H-pyran-3-carboxylate Fulltext Access 31 Pages 2017
Dihydroxo-bridged dimeric Cu(II) system containing sandwiched non-coordinating phenylacetate anion: Crystal structure, spectroscopic, anti-bacterial, anti-fungal and DNA-binding studies of [(phen)(H2O)Cu(OH)2Cu(H2O)(phen)]2L.6H2O: (HLÂ =Â phenylacetic aci Fulltext Access 31 Pages 2017
4-Methyl-1H-Indazole-5-Boronic acid: Crystal structure, vibrational spectra and DFT simulations Fulltext Access 31 Pages 2017
Up-regulation of TRAF2 Suppresses Neuronal Apoptosis after Rat Spinal Cord Injury Fulltext Access 31 Pages 2017
Synthesis and structural characterization of a dimethylformamide bound dioxouranium(VI) salen based complex with propylene linkage Fulltext Access 31 Pages 2017
Synthesis, characterisation and catalytic activity of 4, 5-imidazoledicarboxylate ligated Co(II) and Cd(II) metal-organic coordination complexes Fulltext Access 31 Pages 2017
Synthesis, characterization, crystal structure, and DFT studies of a cis dioxo -vanadium(V) complex containing a tridentate (NNO) Schiff base ligand Fulltext Access 31 Pages 2017
Theoretical study on the antitumor properties of Ru(II) complexes containing 2-pyridyl, 2-pyridine-4-carboxylic acid ligands Fulltext Access 31 Pages 2017
Electrical characterization and vibrational spectroscopic investigations of order-disorder phase transitions in [N(C3H7)4]2CoCl4 compound Fulltext Access 31 Pages 2017
Green synthesis, characterization and some physico-chemical studies on a novel intermolecular compound; 4-nitro-o-phenylenediamineâN, N-dimethylaminobenzaldehyde system Fulltext Access 31 Pages 2017
Sulfonated polynaphthalene as an effective and reusable catalyst for the one-pot preparation of amidoalkyl naphthols: DFT and spectroscopic studies Fulltext Access 31 Pages 2017
Correlation between electronic parameters and corrosion inhibition of benzothiazole derivatives- NMR parameters as important and neglected descriptors Fulltext Access 31 Pages 2017
New five coordinated supramolecular structured cadmium complex as precursor for CdO nanoparticles: Synthesis, crystal structure, theoretical and 3D Hirshfeld surface analyses Fulltext Access 31 Pages 2017
Synthesis, spectral, structural and DFT studies of novel dialkylfluorene decorated phenothiazine-3-carbaldehyde Fulltext Access 31 Pages 2017
Structure-property relationship of 3-(N-phthalimidomethyl)-4-amino-1,2,4-triazole-5-thione: A structural, spectroscopic and DFT study Fulltext Access 31 Pages 2017
Conformational analysis and vibrational spectroscopic studies of tetraethoxysilane and its hydrolysis products: A DFT prediction Fulltext Access 31 Pages 2017
Vibrational and electronic properties of 4â²-halomethyl-2-biphenylcarbonitrile compounds Fulltext Access 31 Pages 2017
Structural, spectral and NBO analysis of 3-(1-(3-hydroxypropylamino)ethylidene)chroman-2,4-dione Fulltext Access 31 Pages 2017
Synthesis, characterization and theoretical study in gaseous and solid phases of the imine 4-Acetyl-N-(4-methoxybenzylidene)aniline Fulltext Access 31 Pages 2017
Structural, spectral, DFT and biological studies on macrocyclic mononuclear ruthenium (II) complexes Fulltext Access 31 Pages 2017
A combination of experimental and computational studies on a new oxamido bridged dinuclear copper(II) complex Fulltext Access 31 Pages 2017
Synthesis, structural, catecholase, tyrosinase and DFT studies of pyrazoloquinoxaline derivatives Fulltext Access 31 Pages 2017
Synthesis, experimental and theoretical characterizations of some new pyrrolo[2,3-d]pyrimidine derivatives bearing an aromatic sulfonamide moiety Fulltext Access 31 Pages 2017
Preparation and identification of some metal complexes with new heterocyclic azo dye ligand 2-[2â- (1- Hydroxy -4- Chloro phenyl) azo ]- imidazole and their spectral and thermal studies Fulltext Access 31 Pages 2017
Synthesis, characterization, nano-sized binuclear nickel complexes, DFT calculations and antibacterial evaluation of new macrocyclic Schiff base compounds Fulltext Access 31 Pages 2017
The electronic density obtained from a QTAIM analysis used as molecular descriptor. A study performed in a new series of DHFR inhibitors Fulltext Access 31 Pages 2017
Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of PU and PCL grafted onto PEMA-co-PHEMA with DFT quantum chemical calculations Fulltext Access 31 Pages 2017
Density functional theory analysis and molecular docking evaluation of 1-(2, 5-dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone as COX2 inhibitor against inflammatory diseases Fulltext Access 31 Pages 2017
Crystal structure, electrical transport and phase transition in 2-methoxyanilinium hexachlorido stannate(IV) dehydrate Fulltext Access 31 Pages 2017