All Stories

  1. Design, synthesis and structure of novel dendritic G-2 melamines comprising piperidine motifs as key linkers and 4-(n-octyloxy)aniline as a peripheral unit
  2. Intermolecular Interaction in Methylene Halide (CH2F2, CH2Cl2, CH2Br2 and CH2I2) Dimers
  3. Light-induced spin transitions in Ni(II)-based macrocyclic-ligand complexes: A DFT study
  4. Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride
  5. UV Photoionization of Sodium-Doped Formic Acid Clusters
  6. Design, synthesis and structure of novel G-2 melamine-based dendrimers incorporating 4-(n-octyloxy)aniline as a peripheral unit
  7. A three-armed cryptand with triazine and pyridine units: synthesis, structure and complexation with polycyclic aromatic compounds
  8. Poly[3,4-dihydroxybenzhydrazide]: A Polydopamine Analogue?
  9. Graphene-porphyrin composite synthesis through graphite exfoliation: The electrochemical sensing of catechol
  10. New p -aminophenol-based dendritic melamines. Iterative synthesis, structure, and electrochemical characterisation
  11. The nature of intermolecular interactions in pyridinium–anion–β-hexachlorocyclohexane molecular crystals
  12. Low-lying excited states and their relaxation pathways of phenothiazine
  13. Glassy carbon electrode modified with hemin and new melamine compounds for H2O2 amperometric detection
  14. Supramolecular anion recognition by β-HCH
  15. Encasing of Na+ion in dimer-formed acetic acid clusters
  16. Inception of Acetic Acid/Water Cluster Growth in Molecular Beams
  17. Theoretical investigation of polymer chain stability in the metal coordinated azorubine and cyclam complex
  18. Modeling laser induced molecule excitation using real-time time-dependent density functional theory: application to 5- and 6-benzyluracil
  19. Exotic Allotropes of Carbon
  20. Modeling Laser-Induced Molecule Excitations Using Real-Time, Time-Dependent Density Functional Theory
  21. Tautomerism and proton transfer in photoionized acetaldehyde and acetaldehyde-water clusters
  22. Influence of the sequence on the ab initio band structures of single and double stranded DNA models
  23. Quantum molecular biological investigation of the onset of cancer
  24. Synthesis, structure, electrochemical behaviour and electrochemical investigations on the assembling with pyrene of a novel C3cryptand
  25. The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine–cytosine base pairs in Watson–Crick and Hoogsteen configurations
  26. Dressed Adiabatic and Diabatic Potentials To Study Topological Effects for F + H2
  27. Carbon multi-shell cages
  28. Structure of Polydopamine: A Never-Ending Story?
  29. Hole mobilities of periodic models of DNA double helices in the nucleosomes at different temperatures
  30. Vacuum ultraviolet photoionization and ab initio Investigations of methyl tert-butyl ether (MTBE) clusters and MTBE–water clusters
  31. Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H2 System
  32. A tri-atomic Renner-Teller system entangled with Jahn-Teller conical intersections
  33. Low-lying excited-states of 5-benzyluracil
  34. Low-lying excited-states and relaxation pathways of acetophenone
  35. Energetics of Multi-shell Cages
  36. On diamond D5
  37. Possible role of ions in DNA–protein interactions in the nucleosomes
  38. Chitosan-based nanocarriers for antimalarials
  39. Solvent effect on the anharmonic vibrational frequencies in guanine-cytosine base pair
  40. Study of binary systems of β-cyclodextrin with a highly potential anti-mycobacterial drug
  41. Weakly bonded cluster structures of N,N′-dimethylethyleneurea and water
  42. Structural investigation of chitosan-based microspheres with some anti-inflammatory drugs
  43. Nitrogen Substituted Phenothiazine Derivatives: Modelling of Molecular Self-Assembling
  44. Localization and anharmonicity of the vibrational modes for GC Watson–Crick and Hoogsteen base pairs
  45. Model calculations of the energy band structures of double stranded DNA in the presence of water and Na+ ions
  46. Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase
  47. Molecular Modeling of Phenothiazine Derivatives: Self-Assembling Properties
  48. Photoionisation and structures of jet-formed toluene clusters
  49. Omega Polynomial in Diamond-like Networks
  50. Model calculation of the specific hole conductivities of three homopolynucleotides, poly(guanilic acid), poly(adenilic acid) and polythymidine in the presence of water and ions
  51. Hydrogen bonding in the urea dimers and adenine–thymine DNA base pair: anharmonic effects in the intermolecular H-bond and intramolecular H-stretching vibrations
  52. Molecular modeling of the weakly bounded dimers of some phenothiazine derivatives
  53. Circulene covered fullerenes
  54. Charge transfer between DNA and proteins in the nucleosomes
  55. H-Bond-Driven Supramolecular Architectures of theSynandAntiIsomers of the Dioxime of Bicyclo[3.3.1]nonane-3,7-dione
  56. A simple model for the band structure and D.C. conductivity of an infinite CO···HN chain perpendicular to the protein backbone
  57. Calculation of the hole mobilities of the three homopolynucleotides, poly(guanilic acid), poly(adenilic acid), and polythymidine in the presence of water andNa+ions
  58. Weak intermolecular bonding in N,N′-dimethylethyleneurea dimers and N,N′-dimethylethyleneurea–water systems: The role of the dispersion effects in intermolecular interaction
  59. The role of water and K+ ion in the charge transfer between
  60. The electronic structure of the four nucleotide bases in DNA, of their stacks, and of their homopolynucleotides in the absence and presence of water
  61. Calculation of the band structure of polyguanilic acid in the presence of water and Na+ ions
  62. Charge transfer between the
  63. BSSE-corrected geometry and harmonic and anharmonic vibrational frequencies of formamide-water and formamide-formamide dimers
  64. Theoretical study of hydrogen bonds between acetylene and selected proton donor systems
  65. Ab initio study of the ammonia-ammonia dimer: BSSE-free structures and intermolecular harmonic vibrational frequencies
  66. BSSE-free description of intermolecular force constants in hydrogen fluoride and water dimers
  67. BSSE-free description of the formamide dimers