List of Speakers

  1. Alberto Vela , Cinvestav ; “Physical and chemical information in the exchange dimensionless gradient and its role in functional development”.
  2. Alexei ARBUZNIKOV , University of Wuerzburg ; “Advances in local hybrid exchange-correlation functionals: From thermochemistry to response properties”.
  3. Andreas Koster , CINVESTAV ; “Auxiliary Density Perturbation Theory”.
  4. Annick Goursot , Ecole de Chimie de Montpellier ; “Molecular dynamics for lipid molecules”.
  5. Aurelien de la Lande , Universite Paris ; “non-adiabatic rate constants of biochemical processes: the role of electronic decoherence”.
  6. Aurelio Alvarez , CINVESTAV ; “Multipole expansion of electron repulsion integrals in the asymptotic limit.”.
  7. Dennis Salahub , U. of Calgary ; “deMon quo vadis?”.
  8. Dongqing Wei , Univ: Shanghai Jiaotong University ; "Computational Chemsitry For Some Real Biological Problems: Personalized Drug Design, Membrane Proteins and Protein-DNA Interations"
  9. Gerald Geudtner , CINVESTAV ; “Status of the deMon2k 3.x version”.
  10. Gustavo Seabra , Universidade Federal de Pernambuco ; “QM/MM with SCC-DFTB in AMBER”.
  11. Javier Cuervo , University of Calgary ; “Implementing Path Integrals / Born-Oppenheimer dynamics in deMon”.
  12. Javier Carmona , Cinvestav; "Dynamic Polarizabilities and Hyperpolarizabilities from Time-Dependent Auxiliary Density Perturbation Theory".
  13. José Manuel Vasquez Perez , Cinvestav ; “The Discovery of New Isomers in Sodium Heptamers by Born-Oppemheimer Molecular Dynamics”.
  14. Juliana Maria Abreu da Silva Morbec , Universidade Federal de Alfenas ; “Orbital-polarization terms: from a phenomenological to a first-principles description of orbital magnetism in density-functional theory”.
  15. Klaus Capelle , UFABC ; “Some variations on GGA and a new HyperGGA”.
  16. Mariana Odashima , Universidade de Sao Paulo ; “Tests of an improved Lieb-Oxford condition in PBE for atoms and molecules”.
  17. Mark E. Casida , Universite Joseph Fourier ; “The Multifaceted Problem of Double- and Higher-Excitations in TDDFT”.
  18. Mauricio Coutinho Neto , Universidade Federal do ABC ; “Cryptolepine into DNA: a first principles study using DFT/DCACP and MP2 methods”.
  19. Patrizia Calaminici , CINVESTAV ; “Transition State Search with deMon2k”.
  20. Sam Trickey , Univ. of Florida ; “ Progress on Both Fronts of the Orbital-free DFT Agenda”.
  21. Sandro Giuseppe Chiodo , University of Calabria ; “DFT Spin-Orbit Coupling between Singlet and Triplet Excited States”.
  22. Sapana V. Shedge , National Chemical Laboratory, Pune, India ; “Extension of Non-iterative Approximation to Couple Perturbed Kohn-Sham Approach to dipole-quadrupole polarizability”.
  23. Sourav Pal , Indian Institute of Science Education and Research ; “Comparison of the Auxiliary Density Perturbation Theory and the Noniterative Approximation to the Coupled Perturbed Kohn-Sham Method: Case Study of the Polarizabilities of Disubstituted Azoarene Molecules”.
  24. Thomas Heine , Jacobs University Bremen ; “Computational Studies of nanoporous frameworks and Polyoxometalates”.
  25. Willian Rocha , UFMG ; “Ligand Exchange Reactions Involving Ru(II) Complexes in Aqueous Solution”.
  26. Yuji Takahata , Amazonas State University/University of Campinas ; “Accurate calculation of C 1s core electron binding energies of some carbon hydrates and substituted benzenes”.