Novoa, Juan J.
8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)
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
Josep M. Oliva, Diego R. Alcoba, Luis Lain, Alicia Torre
5. A theoretical investigation of the CO
Luis Miguel Azofra, Muhannad Altarsha, Manuel F. Ruiz-López, Francesca Ingrosso
6. Br
J. J. Santoyo-Flores, A. Cedillo, M. I. Bernal-Uruchurtu
7. Isodesmic reaction for p
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(
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 O
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)
Oriol Lamiel-Garcia, Stefan T. Bromley, Francesc Illas
25. A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X
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
- Author(s)
- Novoa, Juan J.
- López, Manuel F. Ruiz
- Publisher
- Springer
- Publication year
- 2014
- Language
- en
- Edition
- 2014
- Series
- Highlights in Theoretical Chemistry
- Page amount
- 6 pages
- Category
- Natural Sciences
- Format
- Ebook
- eISBN (PDF)
- 9783642412721