Ruiz-Lopez, Manuel F.

9th Congress on Electronic Structure: Principles and Applications (ESPA 2014)

Ruiz-Lopez, Manuel F. - 9th Congress on Electronic Structure: Principles and Applications (ESPA 2014), ebook


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Table of contents

1. Preface to the ESPA-2014 special issue
Manuel F. Ruiz-López, Francisco J. Olivares Valle

2. AMOEBA force field parameterization of the azabenzenes
David Semrouni, Christopher J. Cramer, Laura Gagliardi

3. Triplet–singlet gap in structurally flexible organic diradicals
Daniel Reta Mañeru, Ibério P. R. Moreira, Francesc Illas

4. Separating nuclear spin isomers using a pump–dump laser scheme
Rana Obaid, Daniel Kinzel, Markus Oppel, Leticia González

5. Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor
Muammar El Khatib, Oriana Brea, Edoardo Fertitta, Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger, Beate Paulus

6. Invariant time-dependent exchange perturbation theory and its application to the particles collision problem
E. V. Orlenko, T. Latychevskaia, A. V. Evstafev, F. E. Orlenko

7. On the definition of molecular dynamic magnetizability
Paolo Lazzeretti

8. Toward (car)borane-based molecular magnets
Josep M. Oliva, Diego R. Alcoba, Ofelia B. Oña, Alicia Torre, Luis Lain, Josef Michl

9. Theoretical analysis of vibrational modes in uranyl aquo chloro complexes
F. Izquierdo-Ruiz, J. M. Menéndez, J. M. Recio

10. Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents
Georgia M. A. Junqueira, Fernando Sato

11. The driving force role of ruthenacyclobutanes
Sai Vikrama Chaitanya Vummaleti, Luigi Cavallo, Albert Poater

12. Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers
Nicolás Ramos-Berdullas, Ana M. Graña, Marcos Mandado

13. Revisiting the mechanism and the influence of the excitation wavelength on the surface-enhanced Raman scattering of the pyridine–Ag20 system
Nicolás Ramos-Berdullas, Diego López-Carballeira, Marcos Mandado, Ignacio Pérez-Juste

14. Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold
José L. C. Fajín, Filipe Teixeira, José R. B. Gomes, M. Natália D. S. Cordeiro

15. Structural relaxation effects on the lowest 4f−5d transition of Ce3+ in garnets
Quan Manh Phung, Zoila Barandiarán, Luis Seijo

16. A local topological view of pressure-induced polymorphs in SiO2

A. Morales-García, M. Marqués, J. M. Menéndez, R. Franco, V. G. Baonza, J. M. Recio

17. Noncovalent interactions in dimers and trimers of SO3 and CO
Luis Miguel Azofra, Ibon Alkorta, Steve Scheiner

18. Is the structure of hydroxide dihydrate OH (H2O)2? An ab initio path integral molecular dynamics study
Yudai Ogata, Yukio Kawashima, Kaito Takahashi, Masanori Tachikawa

19. Solvation effects on electronic polarization and reactivity indices at the air–water interface: insights from a theoretical study of cyanophenols
Marilia T. C. Martins-Costa, Manuel F. Ruiz-Lopez

20. Electronic structure of kaempferol–Cu2+ coordination compounds: a DFT, QTAIM and NBO study in the gas phase
María Carmen Ramírez Avi, Ana África Márquez García, Francisco Partal Ureña

21. Scavenger mechanism of methylglyoxal by metformin. A DFT study
Christian Solís-Calero, Joaquín Ortega-Castro, Juan Frau, Francisco Muñoz

22. Effects of monohydration on an adenine–thymine base pair
Sara Watanabe, Yudai Ogata, Tsutomu Kawatsu, Yukio Kawashima, Masanori Tachikawa

23. DFT investigation of the formation of linear aminols as the first step toward the induction of oxidatively generated interstrand cross-link DNA lesions
Raymond Grüber, Élise Dumont

24. Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian
Hugo Gattuso, Xavier Assfeld, Antonio Monari

Keywords: Chemistry, Theoretical and Computational Chemistry, Atomic/Molecular Structure and Spectra, Physical Chemistry

Publication year
1st ed. 2016
Natural Sciences
Printed ISBN

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