All Stories

  1. The adsorption of rifampicin on gold or silver surfaces mediated by 2-mercaptoethanol investigated by surface-enhanced Raman scattering spectroscopy
  2. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set
  3. Structural Analysis of High-Spin States of S0-S4 at OEC Complex: A Theoretical Approach of Small Models
  4. Computational protocol to predict hyperpolarizabilities of large π-conjugated organic push–pull molecules
  5. Non-centrosymmetric crystals of newN-benzylideneaniline derivatives as potential materials for non-linear optics
  6. Adsorption study of antibiotics on silver nanoparticle surfaces by surface-enhanced Raman scattering spectroscopy
  7. NLO-X (X = I-III): New Gaussian basis sets for prediction of linear and nonlinear electric properties
  8. Exploring the Potential Energy Surface for the Interaction of Sterically Hindered Trichloro(diethylenetriamine)gold(III) Complexes with Water
  9. Exploring the potential energy surface for interaction of a trichloro(diethylenetriamine)gold(III) complex with strong nucleophiles
  10. The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin
  11. Ab initio calculation of electric properties for the BH, CO, CS and N2 molecules