Novoa, Juan J.

8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)

Novoa, Juan J. - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012), ebook


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Table of contents

1. Preface to the ESPA-2012 special issue
Juan J. Novoa, Manuel F. Ruiz-López

2. The one-electron picture in the Piris natural orbital functional 5 (PNOF5)
Mario Piris, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde

3. MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers
R. Verzeni, O. Mó, A. Cimas, I. Corral, M. Yáñez

4. Electronic structure studies of diradicals derived from Closo-Carboranes
Josep M. Oliva, Diego R. Alcoba, Luis Lain, Alicia Torre

5. A theoretical investigation of the CO2-philicity of amides and carbamides
Luis Miguel Azofra, Muhannad Altarsha, Manuel F. Ruiz-López, Francesca Ingrosso

6. Br2 dissociation in water clusters: the catalytic role of water
J. J. Santoyo-Flores, A. Cedillo, M. I. Bernal-Uruchurtu

7. Isodesmic reaction for pK
a calculations of common organic molecules
Sebastián Sastre, Rodrigo Casasnovas, Francisco Muñoz, Juan Frau

8. Cooperativity of hydrogen and halogen bond interactions
Sławomir J. Grabowski

9. Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study
Manuel Monge-Palacios, Cipriano Rangel, Joaquin Espinosa-García, Hong Fu, Minghui Yang

10. Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effect
Patricia Vindel-Zandbergen, Mirjam Falge, Bo Y. Chang, Volker Engel, Ignacio R. Sola

11. Exohedral interaction in cationic lithium metallofullerenes
Maitreyi Robledo, Fernando Martín, Manuel Alcamí, Sergio Díaz-Tendero

12. Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands
Nina Emel’yanova, Nataliya Sanina, Alexander Krivenko, Roman Manzhos, Konstantin Bozhenko, Sergey Aldoshin

13. Organometallic copper I, II or III species in an intramolecular dechlorination reaction
Albert Poater, Luigi Cavallo

14. Alkyl mercury compounds: an assessment of DFT methods
M. Merced Montero-Campillo, Al Mokhtar Lamsabhi, Otilia Mó, Manuel Yáñez

15. On the transferability of fractional contributions to the hydration free energy of amino acids
Josep M. Campanera, Xavier Barril, F. Javier Luque

16. A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein
Carlos Randino, Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch

17. Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2

Albert Poater, Luigi Cavallo

18. Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced states
Joaquín Calbo, Juan Aragó, Enrique Ortí

19. Structures and energetics of organosilanes in the gaseous phase: a computational study
Ryusuke Futamura, Miguel Jorge, José R. B. Gomes

20. Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces
José J. Plata, Veronica Collico, Antonio M. Márquez, Javier Fdez Sanz

21. Numerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step Fourier method
Stefan E. Huber, Tobias Hell, Michael Probst, Alexander Ostermann

22. First-principles study of structure and stability in Si–C–O-based materials
A. Morales-García, M. Marqués, J. M. Menéndez, D. Santamaría-Pérez, V. G. Baonza, J. M. Recio

23. Simulating the optical properties of CdSe clusters using the RT-TDDFT approach
Roger Nadler, Javier Fdez Sanz

24. Low-energy nanoscale clusters of (TiC)n
n = 6, 12: a structural and energetic comparison with MgO
Oriol Lamiel-Garcia, Stefan T. Bromley, Francesc Illas

25. A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes
Sergi Vela, Mercé Deumal, Mark M. Turnbull, Juan J. Novoa

Keywords: Chemistry, Theoretical and Computational Chemistry, Atomic, Molecular, Optical and Plasma Physics, Characterization and Evaluation of Materials

Publication year
Highlights in Theoretical Chemistry
Page amount
6 pages
Natural Sciences

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