Structural and spectroscopic characterization of ettringite mineral –combined DFT and experimental study Fulltext Access 10 Pages 2015
Naphthoquinone based chemosensor 2-(2′-aminomethylpyridine)-3-chloro-1,4-naphthoquinone for metal ions: Single crystal X-ray structure, experimental and TD-DFT study Fulltext Access 10 Pages 2015
Dissociation, absorption and ionization of some important sulfur oxoanions (S2On2−n = 2, 3, 4, 6, 7 and 8) Fulltext Access 10 Pages 2015
Intramolecular fixation of t-butyl groups in thiolactim ethers influencing molecular conformation and the packing behavior Fulltext Access 10 Pages 2015
An ab initio study of structure, stability, and spectroscopic parameters of 5-atomic [C, C, H, N, S] isomers Fulltext Access 10 Pages 2015
Effects of different carboxylates on Ag(I) coordination compounds with pyrazinamide and pyrazinecarbonitrile with in situ reaction ligands Fulltext Access 10 Pages 2015
Supramolecular structural, thermal properties and biological activity of 3-(2-methoxyphenoxy)propane-1,2-diol metal complexes Fulltext Access 10 Pages 2015
Preparation, spectroscopic and thermal characterization of charge-transfer molecular complexes formed in the reaction of 4-dimethylaminopyridine with Ï-electron acceptors Fulltext Access 10 Pages 2015
Experimental and DFT studies of structure, optical and magnetic properties of (Zn1−2xCexCox)O nanopowders Fulltext Access 10 Pages 2015
Conformational study of some 4′-substituted 2-(phenylselanyl)-2-(ethylsulfonyl)-acetophenones Fulltext Access 10 Pages 2015
Structural, optical and magnetic properties of Zn1−xMnxAl2O4 (0 ⩽ x ⩽ 0.5) spinel nanostructures by one-pot microwave combustion technique Fulltext Access 10 Pages 2015
Structural elucidation, density functional calculations and contribution of intermolecular interactions in cholest-4-en-3-one crystals: Insights from X-ray and Hirshfeld surface analysis Fulltext Access 10 Pages 2015
Comparative DFT study of structure, reactivity and IR spectra of phosphorus-containing dendrons with PNPS linkages, vinyl and azide functional groups Fulltext Access 10 Pages 2015
Synthesis, crystal structures and theoretical studies of dinuclear Mn(II) and Ni(II) complexes of phenol-based “end-off” compartmental ligand Fulltext Access 10 Pages 2015
Synthesis and structural studies of amino amide salts derived from 2-(aminomethyl)benzimidazole and α-amino acids Fulltext Access 10 Pages 2015
DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex Fulltext Access 10 Pages 2015
Synthesis and characterisation of new 4-oxo-N-(substituted-thiazol-2-yl)-4H-chromene-2-carboxamides as potential adenosine receptor ligands Fulltext Access 10 Pages 2015
Comprehensive DFT study on molecular structures of Lewisites in support of the Chemical Weapons Convention Fulltext Access 10 Pages 2015
Mixed ligand complexes of cobalt(III) and iron(III) containing N2O2-chelating Schiff base: Synthesis, characterisation, antimicrobial activity, antioxidant and DFT study Fulltext Access 10 Pages 2015
A novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl)benzamide: Molecular structural describe, antioxidant activity with use X-ray diffractions and DFT calculations Fulltext Access 10 Pages 2015
E versus Z isomers of Fischer aminocarbene complex [Mo(CO)4(PPh3){C(NHCy)(2-furyl)}]: NH⋯O versus CH⋯O intramolecular hydrogen bonds Fulltext Access 10 Pages 2015
Conformational features of meso-tetrathienylporphyrins and photosensitising properties of their β-1-acetyl-2-oxopropyl derivatives Fulltext Access 10 Pages 2015
Tautomerism, conformational analysis, and spectroscopy studies of 3-bromo-pentane-2,4-dione Fulltext Access 10 Pages 2015
Vibrational studies on (E)-1-((pyridine-2-yl)methylene)semicarbazide using experimental and theoretical method Fulltext Access 10 Pages 2015
Structural, spectroscopic and quantum chemical studies of acetyl hydrazone oxime and its palladium(II) and platinum(II) complexes Fulltext Access 10 Pages 2015
Electron microscope analyses of the bio-silica basal spicule from the Monorhaphis chuni sponge Fulltext Access 10 Pages 2015
Crystal structure of designed PX domain from cytokine-independent survival kinase and implications on evolution-based protein engineering Fulltext Access 10 Pages 2015
A fast cross-validation method for alignment of electron tomography images based on Beer-Lambert law Fulltext Access 10 Pages 2015
Catalytic pathway, substrate binding and stability in SAICAR synthetase: A structure and molecular dynamics study Fulltext Access 10 Pages 2015
New views of the Toxoplasma gondii parasitophorous vacuole as revealed by Helium Ion Microscopy (HIM) Fulltext Access 10 Pages 2015
Structural origin of the drastic modification of second harmonic generation intensity pattern occurring in tail muscles of climax stages xenopus tadpoles Fulltext Access 10 Pages 2015
NMR structure and dynamics of Q4D059, a kinetoplastid-specific and conserved protein from Trypanosoma cruzi Fulltext Access 10 Pages 2015
Crystal structure and substrate-binding mode of GH63 mannosylglycerate hydrolase from Thermus thermophilus HB8 Fulltext Access 10 Pages 2015
Crystal structures for short-chain pentraxin from zebrafish demonstrate a cyclic trimer with new recognition and effector faces Fulltext Access 10 Pages 2015
Density functional theory and phytochemical study of 8-hydroxyisodiospyrin Fulltext Access 10 Pages 2015
Modulating structural dimensionality of cadmium(II) coordination polymers by means of pyrazole, tetrazole and pyrimidine derivative ligands Fulltext Access 11 Pages 2015
A time and space complexity reduction for coevolutionary analysis of trees generated under both a Yule and Uniform model Fulltext Access 11 Pages 2015
Theoretical and experimental investigation of 4-[(2-hydroxy-3-methylbenzylidene)amino]benzenesulfonamide: Structural and spectroscopic properties, NBO, NLO and NPA analysis Fulltext Access 11 Pages 2015
Synthesis, crystal structure, and in vitro and in silico molecular docking of novel acyl thiourea derivatives Fulltext Access 11 Pages 2015
Identification of chebulinic acid as potent natural inhibitor of M. tuberculosis DNA gyrase and molecular insights into its binding mode of action Fulltext Access 11 Pages 2015
Molecular characterization, biological activity, and in silico study of 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one as a novel selective COX-2 inhibitor Fulltext Access 11 Pages 2015
PKA-chromatin association at stress responsive target genes from Saccharomyces cerevisiae Fulltext Access 11 Pages 2015
Crystallization kinetics, optical and dielectric properties of Li2O⋅CdO⋅Bi2O3⋅SiO2 glasses Fulltext Access 11 Pages 2015
Synthesis, molecular structure investigations and antimicrobial activity of 2-thioxothiazolidin-4-one derivatives Fulltext Access 11 Pages 2015
Raw and thermally treated cement asbestos exerts different cytotoxicity effects on A549 cells in vitro Fulltext Access 11 Pages 2015
Potentiometric and spectroscopic study of the interaction of 3d transition metal ions with inositol hexakisphosphate Fulltext Access 11 Pages 2015
Pharmacophore modeling and atom-based 3D-QSAR studies on amino derivatives of indole as potent isoprenylcysteine carboxyl methyltransferase (Icmt) inhibitors Fulltext Access 11 Pages 2015
Synthesis, crystal structure, thermal analysis and vibrational spectroscopy accomplished with DFT calculation of new hybrid compound [2-CH3C6H4NH3]HSO4.H2O Fulltext Access 11 Pages 2015
Determination of PCNA, cyclin D3, p27, p57 and apoptosis rate in normal and dexamethasone-induced intrauterine growth restricted rat placentas Fulltext Access 11 Pages 2015
Experimental and DFT study on a newly synthesized ethyl 2-cyano-3-[5-(phenyl-hydrazonomethyl)-1H-pyrrol-2-yl]-acrylate Fulltext Access 11 Pages 2015
The potential of 3-dimensional construct engineered from poly(lactic-co-glycolic acid)/fibrin hybrid scaffold seeded with bone marrow mesenchymal stem cells for in vitro cartilage tissue engineering Fulltext Access 11 Pages 2015
The Scd6/Lsm14 protein xRAPB has properties different from RAP55 in selecting mRNA for early translation or intracellular distribution in Xenopus oocytes Fulltext Access 11 Pages 2015
Distinct promoters, subjected to epigenetic regulation, drive the expression of two clusterin mRNAs in prostate cancer cells Fulltext Access 11 Pages 2015
14-3-3β and γ differentially regulate peroxisome proliferator activated receptor γ2 transactivation and hepatic lipid metabolism Fulltext Access 11 Pages 2015
Chronic treatment with Sildenafil has no effect on folliculogenesis or fertility in C57BL/6 and C57BL/6 knockout for iNOS mice Fulltext Access 11 Pages 2015
Synthesis, crystal structure, molecular docking and antimicrobial evaluation of new pyrrolo[3,2-c]pyridine derivatives Fulltext Access 11 Pages 2015
DNA-binding studies and biological activities of new nitrosubstituted acyl thioureas Fulltext Access 11 Pages 2015
Ferrocenyl–cymantrenyl hetero-bimetallic chalcones: Synthesis, structure and biological properties Fulltext Access 11 Pages 2015
Synthesis, characterization and DFT studies of two new silver(I) complexes with 3,4-lutidine Fulltext Access 11 Pages 2015
Circular dichroism and optical absorption spectra of mononuclear and trinuclear chiral Cu(II) amino-alcohol coordinated compounds: A combined theoretical and experimental study Fulltext Access 11 Pages 2015
Synthesis, spectral, structural and biological studies of N-cyclohexyl-2-(2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)hydrazinecarbothioamide derivatives Fulltext Access 11 Pages 2015
Synthesis, characterization of azobenzene and cinnamate ester based calamitic liquid crystalline compounds and their photoresponsive properties Fulltext Access 11 Pages 2015
Synthesis, characterization, crystal structure, DNA- and HSA-binding studies of a dinuclear Schiff base Zn(II) complex derived from 2-hydroxynaphtaldehyde and 2-picolylamine Fulltext Access 11 Pages 2015
Vibrational analysis, NBO analysis, NMR, UV-VIS, hyperpolarizability analysis of Trimethadione by density functional theory Fulltext Access 11 Pages 2015
Three new bismuth(III) pyridine-2,6-dicarboxylate compounds: Synthesis, characterization and crystal structures Fulltext Access 11 Pages 2015
New supramolecular cocrystal of 2-amino-5-chloropyridine with 3-methylbenzoic acids: Syntheses, structural characterization, Hirshfeld surfaces and quantum chemical investigations Fulltext Access 11 Pages 2015
Synthesis, structural characterization, in vitro antimicrobial and anticancer activity studies of ternary metal complexes containing glycine amino acid and the anti-inflammatory drug lornoxicam Fulltext Access 11 Pages 2015
Raman, infrared and microwave spectra, r0 structural parameters, and conformational stability of isopropylisocyanate Fulltext Access 11 Pages 2015
Characterization of some amino acid derivatives of benzoyl isothiocyanate: Crystal structures and theoretical prediction of their reactivity Fulltext Access 11 Pages 2015
Systematic investigation of sequence and structural motifs that recognize ATP Fulltext Access 11 Pages 2015
Molecular characterization, modeling and docking of CYP107CB2 from Bacillus lehensis G1, an alkaliphile Fulltext Access 11 Pages 2015
Determinism and randomness in the evolution of introns and sine inserts in mouse and human mitochondrial solute carrier and cytokine receptor genes Fulltext Access 11 Pages 2015
The functional landscape bound to the transcription factors of Escherichia coli K-12 Fulltext Access 11 Pages 2015
Computational exploration of microRNAs from expressed sequence tags of Humulus lupulus, target predictions and expression analysis Fulltext Access 11 Pages 2015
Genome-wide identification and expression analysis of WNK kinase gene family in rice Fulltext Access 11 Pages 2015
Synthesis and characterization of n-alkylamino derivatives of vitamin K3: Molecular structure of 2-propylamino-3-methyl-1,4-naphthoquinone and antibacterial activities Fulltext Access 11 Pages 2015
Transition states of the 3MLCT to 3MC conversion in Ru(bpy)2(phen derivative)2+ complexes Fulltext Access 11 Pages 2015
Synthesis, structural, spectral (FT-IR, FT-Ra, and UV–Vis), thermal, and density functional studies on p-methylaniline complexes of Mn(II), Co(II), and Ni(II) bromides Fulltext Access 11 Pages 2015
Alkyl sulfonic acide hydrazides: Synthesis, characterization, computational studies and anticancer, antibacterial, anticarbonic anhydrase II (hCA II) activities Fulltext Access 11 Pages 2015
3+2-Dipolar cycloaddition of dianhydrohexitol azidoderivatives with N-arylmaleimides Fulltext Access 11 Pages 2015
Eco-friendly synthesis, spectral and computational study of pyrrole-2-carboxaldehyde salicylhydrazone (PCSH) for its application Fulltext Access 11 Pages 2015
Preparation, physicochemical analysis and molecular modeling investigation of 2,2′-Bipyridine: β-Cyclodextrin inclusion complex in solution and solid state Fulltext Access 11 Pages 2015
Microcrystals engineering using assemblies of di-protonated meso-tetraphenylporphine dimers under Zundel cations operation Fulltext Access 11 Pages 2015
DFT study of structure, IR and Raman spectra of dendrimer with PNPS linkages and its complexation with gold Fulltext Access 11 Pages 2015
Structural investigations of a series of 1,6-aryl-7-hydroxy-2,3-dihydroimidazo[1,2-a]pyrimidin-5(1H)-ones with potential antinociceptive activity Fulltext Access 11 Pages 2015
Effects of strong hydrogen bonds and weak intermolecular interactions on supramolecular assemblies of 4-fluorobenzylamine Fulltext Access 11 Pages 2015
Spectroscopic and structural studies of new mononucleating tetradentate Schiff base metal chelates derived from 5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione and 1,3-diaminopropane Fulltext Access 11 Pages 2015
Trans-dichlorotetrakis(1H-pyrazole-κN2)copper(II): Synthesis, crystal structure, hydrogen bonding graph-sets, vibrational and DFT studies Fulltext Access 11 Pages 2015
Synthesis, characterization, antimicrobial, DNA-cleavage and antioxidant activities of 3-((5-chloro-2-phenyl-1H-indol-3-ylimino)methyl)quinoline-2(1H)-thione and its metal complexes Fulltext Access 11 Pages 2015
Structural, spectral and DFT studies of N-ethyl-2-(4-(phenylamino)-4-thioxobutan-2-ylidene)hydrazinecarbothioamide complexes synthesized by ball milling Fulltext Access 11 Pages 2015
Mixed-ligand copper(II) phenolate complexes: Synthesis, spectral characterization, phosphate-hydrolysis, antioxidant, DNA interaction and cytotoxic studies Fulltext Access 11 Pages 2015
Investigation on inter molecular complexation between 4,4′-methylene-bis(N,N-dimethylaniline) and β-cyclodextrin: Preparation and characterization in aqueous medium and solid state Fulltext Access 11 Pages 2015
Electrical properties and conduction mechanism of [C2H5NH3]2CuCl4 compound Fulltext Access 11 Pages 2015