Vibrational spectroscopic study of the phosphate mineral kryzhanovskite and in comparison with reddingite-implications for the molecular structure Fulltext Access 9 Pages 2016
Three ion–pair complexes containing bis(maleonitriledithiolate)copper(II) anion and substituted 2-aminopyridinium cations: Syntheses, crystal structures, and magnetic properties Fulltext Access 9 Pages 2016
Synthesis, characterization, molecular docking and DNA binding studies of Al(III), Ga(III) and In(III) water-soluble complexes Fulltext Access 9 Pages 2016
Electronic structure and luminescence of tellurium (IV) halide complexes with guanidine and caesium cations Fulltext Access 9 Pages 2016
Vibrational and electronic investigations, NLO, FMO analysis on a hetarylazoindole disperse dye by density functional theory Fulltext Access 9 Pages 2016
Structural and fluorescence properties of the 2,2′-methylenediphenoxy and 1,1′-methylenedi-2-naphthoxy cyclotriphosphazene derivatives Fulltext Access 9 Pages 2016
Design, synthesis and antibacterial activity of isatin derivatives as FtsZ inhibitors Fulltext Access 9 Pages 2016
New non-toxic transition metal nanocomplexes and Zn complex-silica xerogel nanohybrid: Synthesis, spectral studies, antibacterial, and antitumor activities Fulltext Access 9 Pages 2016
Synthesis, crystal structure analysis, spectral IR, NMR UV–Vis investigations, NBO and NLO of 2-benzoyl-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide with use of X-ray diffractions studies along with DFT calculations Fulltext Access 9 Pages 2016
Host-guest inclusion systems of daidzein with 2-hydroxypropyl-β-cyclodextrin (HP-β-CD) and sulfobutyl ether-β-cyclodextrin (SBE-β-CD): Preparation, binding behaviors and water solubility Fulltext Access 9 Pages 2016
Effect of 1,10-phenanthroline aromaticity in carboxylic acids:1H NMR spectroscopy, GIAO calculations and thermodynamic properties Fulltext Access 9 Pages 2016
Schiff base triphenylphosphine palladium (II) complexes: Synthesis, structural elucidation, electrochemical and biological evaluation Fulltext Access 9 Pages 2016
Solvothermal synthesis and structure of 3D frameworks of Nd(III) and Y(III) with thiophene-2,5-dicarboxylate and N,N′-diethylformamide Fulltext Access 9 Pages 2016
Synthesis of 4-((1E, 6E)-7-(4-hydroxy-3-methoxyphenyl)-3, 5-dioxohepta-1, 6-dienyl)-2-methoxyphenyl 4-fluorobenzoate, a novel monoester derivative of curcumin, its experimental and theoretical (DFT) studies Fulltext Access 9 Pages 2016
Synthesis, crystal structures, spectroscopic analysis and DFT calculations of 2-ethoxy-1-naphtaldehyde and (E)-N-((2-ethoxynaphthalen-1-yl)methylene)-3-methylaniline Fulltext Access 9 Pages 2016
Synthesis, crystal structure, spectral analysis and DFT computational studies on a novel isoindoline derivative Fulltext Access 9 Pages 2016
Dinuclear Cu(II) complexes of compartmental Schiff base ligands formed from unsymmetrical tripodal amines of varying arm lengths: Crystal structure of [Cu2L1](ClO4)2 and theoretical studies Fulltext Access 9 Pages 2016
Exploration of cellular DNA lesion, DNA-binding and biocidal ordeal of novel curcumin based Knoevenagel Schiff base complexes incorporating tryptophan: Synthesis and structural validation Fulltext Access 9 Pages 2016
Theoretical analysis of the formation driving force and decreased sensitivity for CL-20 cocrystals Fulltext Access 9 Pages 2016
Analysis of valence XPS and AES of (PP, P4VP, PVME, PPS, PTFE) polymers by DFT calculations using the model molecules Fulltext Access 9 Pages 2016
Computer-aided identification of potential TYK2 inhibitors from drug database Fulltext Access 9 Pages 2016
Two carbamate derivatives with Z′=2 and 3: An interplay of strong and weak hydrogen bonds Fulltext Access 9 Pages 2016
Demethylation of 5,n-di-tert-butyl-8,n-dimethoxy[2.n]metacyclophane-1-ynes with BBr3 to afford novel [n]benzofuranophanes Fulltext Access 9 Pages 2016
Supramolecular assemblies of 4,7-phenanthroline with various aromatic polycarboxylic acids Fulltext Access 9 Pages 2016
Infrared spectrum of CH3CN–HCl in solid neon, and modeling matrix effects in CH3CN–HCl and H3N–HCl Fulltext Access 9 Pages 2016
Spectroscopic studies of the influence of CNTs on the thermal conversion of PAN fibrous membranes to carbon nanofibers Fulltext Access 9 Pages 2016
When your cap matters: structural insights into self vs non-self recognition of 5â² RNA by immunomodulatory host proteins Fulltext Access 9 Pages 2016
Mapping the Resistance Potential of Influenza's H+ Channel against an Antiviral Blocker Fulltext Access 9 Pages 2016
The Xp10 Bacteriophage Protein P7 Inhibits Transcription by the Major and Major Variant Forms of the Host RNA Polymerase via a Common Mechanism Fulltext Access 9 Pages 2016
Crystal Structure of Human General Transcription Factor TFIIE at Atomic Resolution Fulltext Access 9 Pages 2016
In situ and operando spectroscopic studies of sonically aided catalysts for biogas exhaust abatement Fulltext Access 9 Pages 2016
Carbonic anhydrase inhibitors: Synthesis, characterization and inhibition activities of furan sulfonylhydrazones against carbonic anhydrase I (hCA I) Fulltext Access 9 Pages 2016
Synthesis, crystal structure and cytotoxic activity of ruthenium(II) piano-stool complex with N,N-chelating ligand Fulltext Access 9 Pages 2016
The structures and vibrational spectra of the methyl halide dimers. An ab initio study Fulltext Access 9 Pages 2016
Pasteurella multocida toxin: Targeting mast cell secretory granules during kiss-and-run secretion Fulltext Access 9 Pages 2016
6-gingerol ameliorates gentamicin induced renal cortex oxidative stress and apoptosis in adult male albino rats Fulltext Access 9 Pages 2016
Protective effect of Eruca sativa seed oil against oral nicotine induced testicular damage in rats Fulltext Access 9 Pages 2016
Vibrational spectral characterization, NLO studies and charge transfer analysis of the organometallic material l-Alanine cadmium chloride Fulltext Access 9 Pages 2016
Temperature-induced release of crystal water in the Co, Mo and Pt complexes of N,N-diacetatedithiocarbamate. FTIR spectroscopy and quantum chemical study Fulltext Access 9 Pages 2016
A new oxovanadium(IV) complex containing an O,N-bidentate Schiff base ligand: Synthesis at ambient temperature, characterization, crystal structure and catalytic performance in selective oxidation of sulfides to sulfones using H2O2 under solvent-free cond Fulltext Access 9 Pages 2016
Application of mid-infrared spectroscopy in analyzing different segmented production of Angelica by AB-8 macroporous resin Fulltext Access 9 Pages 2016
Synthesis, conformational and theoretical studies of 1,n-di(2-formyl-4-phenylazophenoxy)alkanes Fulltext Access 9 Pages 2016
DFT theoretical and FT-IR spectroscopic investigations of the plasticity of clay minerals dispersions Fulltext Access 9 Pages 2016
Imidazolium tagged acridines: Synthesis, characterization and applications in DNA binding and anti-microbial activities Fulltext Access 9 Pages 2016
Molecular structure, spectroscopic properties and quantum chemical calculations of 8-t-buthyl-4-methyl-2H-chromen-2-one Fulltext Access 9 Pages 2016
Vibrational spectroscopic studies, Fukui functions, HOMO-LUMO, NLO, NBO analysis and molecular docking study of (E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one, a potential precursor to bioactive agents Fulltext Access 9 Pages 2016
3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors Fulltext Access 9 Pages 2016
Effective DNA binding and cleaving tendencies of malonic acid coupled transition metal complexes Fulltext Access 9 Pages 2016
Synthesis, characterization, conductivity and antimicrobial study of a novel thermally stable polyphenol containing azomethine group Fulltext Access 9 Pages 2016
Synthesis, characterization, single crystal X-ray structure, EPR and theoretical studies of a new hybrid inorganic-organic compound [Cu(Hdien)2(H2O)2](pnb)4·4H2O and its structural comparison with related [Cu(en)2(H2O)2](pnb)2 Fulltext Access 9 Pages 2016
Structural, crystal structure, Hirshfeld surface analysis and physicochemical studies of a new chlorocadmate template by 1-(2-hydroxyethyl)piperazine Fulltext Access 9 Pages 2016
Syntheses and molecular structures of novel Ru(II) complexes with bidentate benzimidazole based ligands and their catalytic efficiency for oxidation of benzyl alcohol Fulltext Access 9 Pages 2016
The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy Fulltext Access 9 Pages 2016
New N-[2-chloropropyl]-heterocyclohexanes. NMR long range shielding effects of chlorine substituent. Use of BH3 as freezing conformational agent Fulltext Access 9 Pages 2016
Molecular structure, NMR, UV–Visible, vibrational spectroscopic and HOMO, LUMO analysis of (E)-1-(2, 6-bis (4-methoxyphenyl)-3, 3-dimethylpiperidine-4-ylidene)-2-(3-(3, 5-dimethyl-1H-pyrazol-1-yl) pyrazin-2-yl) hydrazine by DFT method Fulltext Access 9 Pages 2016
Synthesis, molecular structure, spectral analysis and nonlinear optical studies on 4-(4-bromophenyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-amine: A combined experimental and DFT approach Fulltext Access 9 Pages 2016
Spinel NixZn1−xFe2O4 (0.0 ≤ x ≤ 1.0) nano-photocatalysts: Synthesis, characterization and photocatalytic degradation of methylene blue dye Fulltext Access 9 Pages 2016
Dimeric and polymeric mercury(II) complexes of 1-methyl-1,2,3,4-tetrazole-5-thiol: Synthesis, crystal structure, spectroscopic characterization, and thermal analyses Fulltext Access 9 Pages 2016
Solid state and dynamic solution structures of O-carbamidine amidoximes gives further insight into the mechanism of zinc(II)-mediated generation of 1,2,4-oxadiazoles Fulltext Access 9 Pages 2016
Synthesis and characterization of 1-(hydroxyethyl)-3-methylimidazolium sulfate and chloride ionic liquids Fulltext Access 9 Pages 2016
Liquid-liquid extraction of metal ions, DFT and TD-DFT analysis of some 1,2,4-triazole Schiff Bases with high selectivity for Pb(II) and Fe(II) Fulltext Access 9 Pages 2016
Photocatalytic degradation of methylene blue dye and magneto-optical studies of magnetically recyclable spinel NixMn1-xFe2O4 (x = 0.0–1.0) nanoparticles Fulltext Access 9 Pages 2016
Ag/CuO nanoparticles prepared from a novel trinuclear compound [Cu(Imdz)4(Ag(CN)2)2] (Imdz = imidazole) by a pyrolysis display excellent antimicrobial activity Fulltext Access 9 Pages 2016
Probing the adsorption and orientation of 2,3-dichloro-5,8-dimethoxy-1,4-naphthoquinone on gold nano-rods: A SERS and XPS study Fulltext Access 9 Pages 2016
Theoretical study of ligand and solvent effects on optical properties and stabilities of CdSe nanoclusters Fulltext Access 9 Pages 2016
Syntheses, characterization and antifungal activity of heteroleptic nickel(II) complexes with N-alkylsulfonyldithiocarbimates and phosphines Fulltext Access 9 Pages 2016
Synthesis, crystal structure, spectroscopic, thermal and dielectric properties of a novel semi-organic pentachloroantimonate (III) Fulltext Access 9 Pages 2016
Structure analysis and spectroscopic characterization of 2-Fluoro-3-Methylpyridine-5-Boronic Acid with experimental (FT-IR, Raman, NMR and XRD) techniques and quantum chemical calculations Fulltext Access 9 Pages 2016
Attractive S⋯π and π-π interactions in the pyrazine-2-thiocarboxamide structure: Experimental and computational studies in the context of crystal engineering and microbiological properties Fulltext Access 9 Pages 2016
Synthesis and characterization of a new cyclohexaphosphate, (C6H7ClN)6P6O18·0.5(H2O) Fulltext Access 9 Pages 2016
Flower-like morphology of blue and greenish-gray ZnCoxAl2-xO4 nanopigments Fulltext Access 9 Pages 2016
Experimental and DFT characterization of the organic-inorganic monohydrated Co(II) complex with 2,6-diaminopyridine ligand, (C5H8N3)2[CoBr4]·H2O Fulltext Access 9 Pages 2016
Supramolecular arrangement in mono and bi-camphor acyl hydrazones: A structural study Fulltext Access 9 Pages 2016
In the search for experimental and quantumchemical evidence for zwitterionic nature of (2E)-3-[4-(dimethylamino)phenyl]-2-nitroprop-2-enenitrile - An extreme example of donor-Ï-acceptor push-pull molecule Fulltext Access 9 Pages 2016
Synthesis of Schiff base 24-membered trivalent transition metal derivatives with their anti-inflammation and antimicrobial evaluation Fulltext Access 9 Pages 2016
An integrated experimental and quantum chemical study on the complexation properties of (9′-fluorene)-spiro-5-hydantoin and its thioanalogue Fulltext Access 9 Pages 2016
Synthesis, NMR data and theoretical study of semi-synthetic derivatives from trans-dehydrocrotonin Fulltext Access 9 Pages 2016
Coordination polymers of Ag(I) based on iminocarbene ligands involving metal-carbon and metal-heteroatom interactions Fulltext Access 9 Pages 2016
Barbiturate bearing aroylhydrazine derivatives: Synthesis, NMR investigations, single crystal X-ray studies and biological activity Fulltext Access 9 Pages 2016
Multi-technical analysis as a tool to investigate structural species in the “replica” of First Mass in Brazil painting by Sebastião Vieira Fernandes Fulltext Access 9 Pages 2016
Synthesis, crystal structures and Hirshfeld surface analyses of two new Salen type nickel/sodium heteronuclear complexes Fulltext Access 9 Pages 2016
Photodegradation of malachite green dye catalyzed by Keggin-type polyoxometalates under visible-light irradiation: Transition metal substituted effects Fulltext Access 9 Pages 2016
Raman, infrared and DFT studies of N′-(adamantan-2-ylidene)benzohydrazide, a potential antibacterial agent Fulltext Access 9 Pages 2016
Interaction of the recently approved anticancer drug nintedanib with human acute phase reactant α 1-acid glycoprotein Fulltext Access 9 Pages 2016
Raman and infrared spectra, normal coordinate analysis and ab initio calculations of 4-Amino-2-chloropyrimidine-5-carbonitrile Fulltext Access 9 Pages 2016
Synthesis, molecular structure and DFT studies of tricarbonylrhenium(I) complexes containing nitrogen based bis, tris, tetrakis-(di-2-pyridylaminomethyl)benzene ligands Fulltext Access 9 Pages 2016
Synthesis, spectroscopic, DFT calculations and biological activity studies of ruthenium carbonyl complexes with 2-picolinic acid and a secondary ligand Fulltext Access 9 Pages 2016
Synthesis and DFT calculation on novel derivatives of Bis (indolyl) methanes Fulltext Access 9 Pages 2016
Structural and spectroscopic properties of econazole and sulconazole – Experimental and theoretical studies Fulltext Access 9 Pages 2016
Synthesis, characterization and catecholase-like activity of new Schiff base metal complexes derived from visnagin: Theoretical and experimental study Fulltext Access 9 Pages 2016
Theoretical and experimental studies of Cu(II) and Zn(II) coordination compounds with N,O donor bidentate Schiff base ligand containing amino phenol moiety Fulltext Access 9 Pages 2016