All Stories

  1. Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

    Article • The Journal of Chemical Physics, October 2022, American Institute of Physics

    Professor Itamar Borges Jr, Dr Elizete Ventura do Monte, Mario Barbatti

  2. Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HT

    Article • The Journal of Chemical Physics, November 2018, American Institute of Physics

    Professor Itamar Borges Jr

  3. A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene

    Article • The Journal of Physical Chemistry A, September 2014, American Chemical Society (ACS)

    Professor Itamar Borges Jr

  4. Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7

    Article • Journal of Molecular Modeling, February 2014, Springer Science + Business Media

    Professor Itamar Borges Jr

  5. Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon–tetracyanoethylene complexes

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Itamar Borges Jr

  6. Theoretical Chemistry at the Service of the Chemical Defense: Degradation of Nerve Agents in Magnesium Oxide and Hydroxide Surface

    Article • Revista Virtual de Química, January 2014, GN1 Genesis Network

    Professor Itamar Borges Jr

  7. Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

    Article • Journal of the American Chemical Society, November 2013, American Chemical Society (ACS)

    Professor Itamar Borges Jr

  8. Hydrolysis of a VX-like Organophosphorus Compound through Dissociative Chemisorption on the MgO(001) Surface

    Article • The Journal of Physical Chemistry C, October 2013, American Chemical Society (ACS)

    Professor Itamar Borges Jr

  9. Formation reaction mechanisms of hydroxide anions from Mg(OH)2 layers

    Article • Chemical Physics, June 2013, Elsevier

    Professor Itamar Borges Jr

  10. Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects

    Article • Journal of Chemistry, January 2013, Hindawi Publishing Corporation

    Professor Itamar Borges Jr

  11. Probing topological electronic effects in catalysis: thiophene adsorption on NiMoS and CoMoS clusters

    Article • Journal of the Brazilian Chemical Society, October 2012, FapUNIFESP (SciELO)

    Professor Itamar Borges Jr

  12. Defesa química: histórico, classificação dos agentes de guerra e ação dos neurotóxicos

    Article • Química Nova, January 2012, FapUNIFESP (SciELO)

    Professor Itamar Borges Jr

  13. Density-Functional Theory Simulation of the Dissociative Chemisorption of Water Molecules on the MgO(001) Surface

    Article • The Journal of Physical Chemistry C, December 2011, American Chemical Society (ACS)

    Professor Itamar Borges Jr

  14. Sarin Degradation Using Brucite

    Article • The Journal of Physical Chemistry C, November 2011, American Chemical Society (ACS)

    Professor Itamar Borges Jr

  15. Topological Analysis of the Molecular Charge Density and Impact Sensitivy Models of Energetic Molecules

    Article • The Journal of Physical Chemistry A, July 2011, American Chemical Society (ACS)

    Professor Itamar Borges Jr

  16. Electronic spectra of nitroethylene

    Article • International Journal of Quantum Chemistry, April 2011, Wiley

    Professor Mario Barbatti, Professor Itamar Borges Jr

  17. How to find an optimum cluster size through topological site properties: MoSxmodel clusters

    Article • Journal of Computational Chemistry, April 2011, Wiley

    Professor Itamar Borges Jr

  18. Nuclear fukui functions and the deformed atoms in molecules representation of the electron density: Application to gas-Phase RDX (hexahydro-1,3,5-trinitro-1,3,5- triazine) electronic structure and decomposition

    Article • International Journal of Quantum Chemistry, March 2011, Wiley

    Professor Itamar Borges Jr

  19. Theoretical Study of the Reaction between HF Molecules and Hydroxyl Layers of Mg(OH)2

    Article • The Journal of Physical Chemistry A, May 2009, American Chemical Society (ACS)

    Professor Itamar Borges Jr

  20. The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Professor Mario Barbatti, Professor Itamar Borges Jr

  21. Excited electronic and ionized states of the nitramide molecule, H2NNO2, studied by the symmetry-adapted-cluster configuration interaction method

    Article • Theoretical Chemistry Accounts, August 2008, Springer Science + Business Media

    Professor Itamar Borges Jr

  22. Excited electronic and ionized states of N,N-dimethylnitramine

    Article • Chemical Physics, June 2008, Elsevier

    Professor Itamar Borges Jr

  23. Conformations and charge distributions of diazocyclopropanes

    Article • International Journal of Quantum Chemistry, January 2008, Wiley

    Professor Itamar Borges Jr

  24. Density functional theory molecular simulation of thiophene adsorption on MoS2 including microwave effects

    Article • Journal of Molecular Structure THEOCHEM, November 2007, Elsevier

    Professor Itamar Borges Jr

  25. Configuration interaction and relaxation effects on generalized and optical oscillator strengths of the H2O molecule: The X1A1→A1B1 transition

    Article • Journal of Electron Spectroscopy and Related Phenomena, March 2007, Elsevier

    Professor Itamar Borges Jr

  26. Reexamination of the Lyman-Birge-Hopfield transition ofN2: Configuration-interaction generalized oscillator strengths

    Article • Physical Review A, January 2007, American Physical Society (APS)

    Professor Itamar Borges Jr

  27. Configuration interaction oscillator strengths of the H2O molecule: Transitions from the ground to the <mml:math altimg="si13.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:...

    Article • Chemical Physics, September 2006, Elsevier

    Professor Itamar Borges Jr

  28. Influences on the calculation of accurate and basis set extrapolated oscillator strengths: the transition of H2O

    Article • Journal of Physics B Atomic Molecular and Optical Physics, January 2006, Institute of Physics Publishing

    Professor Itamar Borges Jr

  29. Theoretical investigations on valence vibronic transitions

    Article • Brazilian Journal of Physics, December 2005, FapUNIFESP (SciELO)

    Professor Itamar Borges Jr

  30. An ab initio study of the structure and methyl rotational barriers of methylphosphonic dihalides

    Article • Journal of Molecular Structure THEOCHEM, March 2005, Elsevier

    Professor Itamar Borges Jr

  31. DFT conformational studies of the HI-6 molecule

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Itamar Borges Jr

  32. The CH3POF2 molecule: ab initio studies of structure, vibrational spectrum and methyl rotational barrier

    Article • Journal of Molecular Structure THEOCHEM, December 2004, Elsevier

    Professor Itamar Borges Jr

  33. Rate constants for the CH3O + NO → CH3ONO reaction by classical trajectory and canonical variational transition state theory calculations

    Article • Journal of Physical Organic Chemistry, December 2001, Wiley

    Professor Itamar Borges Jr

  34. On the semiclassical dissociation yields of the doubly excited states of H2

    Article • Chemical Physics Letters, July 2001, Elsevier

    Professor Itamar Borges Jr

  35. Doubly excited states of molecular hydrogen: theoretical absorption and photodissociation cross sections

    Article • Journal of Physics B Atomic Molecular and Optical Physics, April 2000, Institute of Physics Publishing

    Professor Itamar Borges Jr

  36. Photon and high-energy–electron-impact vibronic excitation of molecular hydrogen

    Article • Physical Review A, August 1999, American Physical Society (APS)

    Professor Itamar Borges Jr

  37. Photon and electron-impact dissociation cross sections of HCl

    Article • Journal of Physics B Atomic Molecular and Optical Physics, August 1998, Institute of Physics Publishing

    Professor Itamar Borges Jr

  38. Optical and generalized oscillator strengths for the B 1 Σ + , C 1 Σ + , and E 1 Π vibronic bands in the CO molecule

    Article • Physical Review A, June 1998, American Physical Society (APS)

    Professor Itamar Borges Jr

  39. Non-Franck-Condon electron-impact dissociative-excitation cross sections of molecular hydrogen producing H ( 1 s ) + H ( 2 l ) through X 1 Σ g + ( v = 0 ) → { B 1 Σ u + , B ′ 1 Σ u...

    Article • Physical Review A, February 1998, American Physical Society (APS)

    Professor Itamar Borges Jr