All Stories

  1. Adsorption of hydrogen and hydrogen–containing gases on Pd– and Ag–single atoms doped on anatase TiO 2 (1 0 1) surfaces and their sensing performance
  2. A DFT investigation on group 8B transition metal-doped silicon carbide nanotubes for hydrogen storage application
  3. Adsorption of hydrogen molecule on noble metal doped on oxygen-vacancy defect of anatase TiO 2 (101) surface: Periodic DFT study
  4. Tautomeric transformation of temozolomide, their proton affinities and chemical reactivities: A theoretical approach
  5. DFT investigation on molecular structure of zirconia nanoparticle and its adsorption structures with elementary gases
  6. Chelation behavior of various flavonols and transfer of flavonol-chelated zinc(II) to alanylaspartic dipeptide: A PCM/DFT investigation
  7. Arsenite and arsenate removal from wastewater using cationic polymer-modified waste tyre rubber
  8. Deacetylation affects the physical properties and bioactivity of acemannan, an extracted polysaccharide from Aloe vera
  9. Simultaneous removal of Ag(I), Cd(II), Cr(III), Ni(II), Pb(II), and Zn(II) from wastewater using humic acid-coated aminopropyl silica gel
  10. DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties
  11. Substituent effect on the proton-related phenomena and chelation behavior of hydroxypicolinic compounds: a DFT investigation
  12. Ferrocenyl derivative of 1,8-naphthalimide as a new turn-on fluorescent sensor for Au(III) ion
  13. Highly promising discrimination of various catecholamines using ratiometric fluorescence probes with intermolecular self-association of two sensing elements
  14. Substituent effect on quantum efficiency in 4-aryloxy-N-(2′,6′-diisopropylphenyl)-1,8-naphthalimides: Experimental and computational investigations
  15. Discriminate sensing of pyrophosphate using a new tripodal tetramine-based dinuclear Zn(ii) complex under an indicator displacement assay approach
  16. First-principles investigation of ZnO sodalite-like cage binding onto TiO2 (001) surface and its ability for CO oxidation to CO2
  17. Exploring molecular structures, orbital interactions, intramolecular proton-transfer reaction kinetics, electronic transitions and complexation of 3-hydroxycoumarin species using DFT methods
  18. Syntheses of amide based anion receptors and investigation of their associations with anions and their molecular structures using proton NMR titration and DFT methods
  19. A density functional theory study on peptide bond cleavage at aspartic residues: direct vs cyclic intermediate hydrolysis
  20. Density functional studies of small gases adsorbed on the ZnO sodalite-like cage and its adsorption abilities
  21. Fundamental insights into conformational stability and orbital interactions of antioxidant (+)-catechin species and complexation of (+)-catechin with zinc(II) and oxovanadium(IV)
  22. Theoretical study on isomerization and peptide bond cleavage at aspartic residue
  23. Theoretical investigation of CO2 and NO2 adsorption onto Co-, Rh- and Ir-doped (5,5) single-walled carbon nanotubes
  24. Density functional theory investigation of the VIIIB transition metal atoms deposited on (5,5) single-walled carbon nanotubes
  25. Synthesis of chromium(III) complex with 1-hydroxy-2-pyridinone-6-carboxylic acid as insulin-mimetic agent and its spectroscopic and computational studies
  26. An ONIOM investigation of reaction mechanisms of propylene glycol dehydration over H-ZSM-5 and H-MOR catalysts
  27. Density functional investigation of CO adsorption on Ni-doped single-walled armchair (5,5) boron nitride nanotubes
  28. Discrimination of nucleotides by single fluorescence sensor under solvent-dependent recognition patterns
  29. First-principles investigation of adsorption of N2O on the anatase TiO2 (101) and the CO pre-adsorbed TiO2 surfaces
  30. Geometries and stabilities of transition metals doped perfect and Stone–Wales defective armchair (5,5) boron nitride nanotubes
  31. Density functional investigation of hydrogen gas adsorption on Fe−doped pristine and Stone−Wales defected single−walled carbon nanotubes
  32. Co-adsorptions of CO/N2O, NO/NH3, CO2/N2 and conversion of CO/N2O to CO2/N2 on ZnO graphene-like nanosheet
  33. A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO2 (001) surface and adsorption of CO on the TiO2 surface-supported Pd, Pt and Au
  34. Structures and conformations of acridinium mono- and polymethine cyanine dyes and their UV–Vis absorption spectra in protic solvents: A PCM/TD-DFT study
  35. Theoretical Investigation of Ethanol Conversion to Ethylene over H–ZSM–5 and Transition Metals–Exchanged ZSM–5
  36. An ONIOM investigation on anion recognition of alkali–metal complexes with diurea calix[4]arene receptor
  37. Adsorption CO2 on the perfect and oxygen vacancy defect surfaces of anatase TiO2 and its photocatalytic mechanism of conversion to CO
  38. Quantum chemical investigation on structures of pyrrolic amides functionalized (5,5) single-walled carbon nanotube and their binding with halide ions
  39. First principles investigation of oxygen adsorptions on hydrogen–terminated ZnO graphene-like nanosheets
  40. Theoretical study on the adsorption behaviors of H2O and NH3 on hydrogen-terminated ZnO nanoclusters and ZnO graphene-like nanosheets
  41. Gas adsorption on the Zn–, Pd– and Os–doped armchair (5,5) single–walled carbon nanotubes
  42. First principles theoretical study of the hole-assisted conversion of CO to CO2 on the anatase TiO2(101) surface
  43. A theoretical investigation on structures of tripodal thiourea derivatives and their anion recognition
  44. IR spectroscopic and DFT investigations on molecular conformations of thio-free oxo technetium (V) benzamidoxime complexes
  45. A DFT study of structures of dipicolyl urea isomers and their recognition with carboxylic acids and their carboxylate anions
  46. Adsorption of CO, H2, N2O, NH3 and CH4 on the anatase TiO2 (001) and (101) surfaces and their competitive adsorption predicted by periodic DFT calculations
  47. A steroid-based receptor for unprotected amino acids: the enantioselective recognition of l-tryptophan
  48. Adsorption of di-, tri- and polyatomic gases on the anatase TiO2 (001) and (101) surfaces and their adsorption abilities
  49. Molecular structures and electronic properties of helical thiophene carbon–sulfur oligomers, H2(C2S) n C2H2 (n = 1–20)
  50. Structural and conformational investigations of chiral bis(phenylamido)ferrocenes by X-ray crystallography and density functional calculations
  51. Molecular modeling of dissociative and non-dissociative chemisorption of nitrosamine on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes
  52. Inter- and intra-molecular OH stretching modes of bicarbonate in aqueous solution
  53. Tryptophan receptors containing acridine-based thiourea
  54. Non-rigid bis-(2,5-diamidopyrrole) receptor, its deprotonated species and their complexes with fluoride, chloride and hydroxide ions
  55. Cation recognition of thiacalix[2]thianthrene and p-tert-butylthiacalix[2]thianthrene and their conformers and complexes with Zn(II), Cd(II) and Hg(II): a theoretical investigation
  56. A DFT investigation of dissociation of nitrous acid, transformation of its monomeric isomers, their dimeric isomers, and dimerization
  57. A-D-A Sensors Based on Naphthoimidazoledione and Boronic Acid as Turn-On Cyanide Probes in Water
  58. Molecular structures of 8,8′-dithioureido-2,2′-binaphthalene derivatives and their anions recognition: an ONIOM investigation
  59. A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor
  60. Isomeric structures of benzimidazole, benzoxazole, and benzothiazole derivatives, their electronic properties and transformations
  61. A DFT study of transformation of nitrosothiol isomers and their decomposition to nitric oxide in gas phase
  62. Isomers of various species of 1-hydroxy-2-pyridinone-6-carboxylic acid, their proton dissociation and complexes with Cr(III) and Zn(II)
  63. Anion binding of 3,4-dichloro-2,5-diamidopyrrole and anionic self-assembly dimerization of its deprotonated species
  64. Molecular modeling of nitrosamines adsorbed on H-ZSM-5 zeolite: An ONIOM study
  65. Conformational analysis of alkali metal complexes of anionic species of aspartic acid, their interconversion and deprotonation: A DFT investigation
  66. Theoretical study of adsorption of C1–C3 alkoxides on various cap-ended and open-ended armchair (5,5) single-walled carbon nanotubes
  67. Determination of aqueous acid-dissociation constants of aspartic acid using PCM/DFT method
  68. A DFT study of molecular structures and tautomerizations of 2-benzoylpyridine semicarbazone and picolinaldehyde N-oxide thiosemicarbazone and their complexations with Ni(II), Cu(II), and Zn(II)
  69. Conformational analysis of alkali metal complexes of aspartate dianion and their interactions in gas phase
  70. Adsorptions of proton, hydroxide on various cap-ended and open-ended armchair (5,5) single-walled carbon nanotubes
  71. Molecular structures of 3,6-di(hexylthioureido)acridine conformers, their protonation, 1H NMR and IR analyses: Theoretical and experimental studies
  72. A DFT study of chloride and hydroxide anions effects on deprotonations of 3,4-dichloro-2,5-diamido-substituted pyrrole derivatives
  73. Tautomerizations of 2-, 3-, and 4-formylpyridine semicarbazone conformers in gas and aqueous phases
  74. Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences: A computational study
  75. Structures of gas-phase nitrosamine-dimer isomers, their interconversions and energetics: A DFT study
  76. Molecular structures of 3,4-dichloro-2,5-diamido-substituted pyrrole anion dimers, their deprotonation reactions in systems with and without fluoride ion
  77. DFT investigation of structures of nitrosamine isomers and their transformations in gas phase
  78. Erratum to “Conformational study of cationic, zwitterionic, anionic species of aspartic acid, water-added forms and their protonation. A DFT method”
  79. Molecular model for host–guest interaction of tetraamino-tert-butylthiacalix[4]arene and tetraamino-tert-butylcalix[4]arene receptors with carboxylate and dicarboxylate guests: an ONIOM study
  80. An investigation of molecular structures of sulfonylcalix[4]arene, mercaptosulfonylcalix[4]arene and aminosulfonylcalix[4]arene, their proton affinities and complexation with zinc(II)
  81. A DFT investigation on molecular structures of semicarbazone complexes with Co(II), Ni(II) and Zn(II) and reaction energies of their complexation
  82. Conformational study of cationic, zwitterionic, anionic species of aspartic acid, water-added forms and their protonation. A DFT method
  83. Conformational investigation of N,N′-propylene bis(benzohydroxamamide), its oxotechnetium(v) and oxorhenium(v) complexes and determination of their reaction energies
  84. Tautomeric and rotameric transformations of 4-methyl-3,6-pyridazinedione isomers
  85. Theoretical study of conversion reactions of ketone to hydroxyalkylene in cluster models of zeolite H-ZSM-5
  86. A density functional study of propylene glycol conversion to propanal and propanone of various acid-catalyzed reaction models: A water-addition effect
  87. A DFT investigation of conformational geometries and interconversion equilibria of phenylthiosemicarbazone and its complexation with zinc
  88. Recognition of carboxylate and dicarboxylates by azophenol–thiourea derivatives: a theoretical host–guest investigation
  89. Theoretical investigation of geometrical conformation, protonation of tetraamino-p-tert-butylthiacalix[4]arene and complexation with zinc: a comparative theoretical method
  90. Conformational structures, proton affinity of p-tert-butylthiacalix[4]arene and its zinc complex
  91. Structure and physico-chemical properties of hexadentate Schiff base zinc complexes derived from salicylaldehydes and triethylenetetramine
  92. Conformational investigation of benzylhydroxamamide, its oxotechnetium(V) complexes and determination of their reaction energies
  93. Unsymmetrical 1,3-Alternate Calix[4]arenes: Cylindrical Metacyclophanes
  94. Conformational and energetical structures of sulfonylcalix[4]arene, p-tert-butylsulfonylcalix[4]arene and their zinc complexes
  95. Synthesis of tripodal aza crown ether calix[4]arenes and their supramolecular chemistry with transition-, alkali metal ions and anions
  96. Aza crown ether calix[4]arenes containing cation and anion binding sites: effects of metal ions towards anion binding ability
  97. Synthesis of stilbene crown ether p-tert-butylcalix[4]arenes
  98. Synthesis of 1,3-alternate calix[4]-cyclen-benzo-crown-6 as a hard–soft receptor
  99. Synthesis of the tripodal-amine capped benzo crown p-tert-butylcalix[4]arene and its host-guest chemistry
  100. A Monte Carlo Study on a Magnesium Cyclen Complex
  101. ChemInform Abstract: Magnesium and Lithium Complexation by 1,4,7,10-Tetraazacyclododecane
  102. Magnesium and lithium complexation by 1,4,7,10-tetraazacyclododecane
  103. ChemInform Abstract: A Monte Carlo Study on the Hydration of a Macrocyclic Magnesium Complex
  104. A Monte Carlo study on the hydration of a macrocyclic magnesium complex
  105. On the additivity of intermolecular potential functions in ion/neutral-molecule interactions