All Stories

  1. The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    carlo adamo

  2. Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    carlo adamo

  3. The calculations of excited-state properties with Time-Dependent Density Functional Theory

    Article • Chemical Society Reviews, January 2013, Royal Society of Chemistry

    carlo adamo

  4. Discriminating role of bases in diketonate copper(i)-catalyzed C–O couplings: phenol versus diarylether

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    carlo adamo

  5. Evaluating push–pull dye efficiency using TD-DFT and charge transfer indices

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    carlo adamo

  6. Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

    Article • The Journal of Chemical Physics, May 2012, American Institute of Physics

    carlo adamo, Neil Qiang Su

  7. Charge transport in poly-imidazole membranes: a fresh appraisal of the Grotthuss mechanism

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    carlo adamo

  8. What is the “best” atomic charge model to describe through-space charge-transfer excitations?

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    carlo adamo

  9. Communication: Rationale for a new class of double-hybrid approximations in density-functional theory

    Article • The Journal of Chemical Physics, September 2011, American Institute of Physics

    carlo adamo

  10. Seeking for parameter-free double-hybrid functionals: The PBE0-DH model

    Article • The Journal of Chemical Physics, July 2011, American Institute of Physics

    carlo adamo

  11. A density functional theory study of uranium(vi) nitrate monoamide complexes

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    carlo adamo

  12. Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    carlo adamo

  13. Oxidation mechanism of diethyl ether: a complex process for a simple molecule

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    carlo adamo

  14. Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    carlo adamo

  15. A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    carlo adamo