Delgado-Barrio, Gerardo

Topics in the Theory Of Chemical and Physical Systems

Delgado-Barrio, Gerardo - Topics in the Theory Of Chemical and Physical Systems, ebook


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Table of contents

Part I. Advanced Methodologies

1. Literate many-body perturbation theory programming: Third-order“ring” diagrams
Stephen Wilson

2. Multicomponent many-body perturbation theory for the simultaneous description of electronic and nuclear motion: Towards a practical implementation using literate programming methods
Stephen Wilson

3. Renormalized coupled-cluster methods: Theoretical foundations and application to the potential function of water
Piotr Piecuch, Marta Wloch, António J. C. Varandas

4. Hyperspherical and related types of coordinates for the dynamical treatment of three-body systems
Mirco Ragni, Ana Carla Peixoto Bitencourt, Vincenzo Aquilanti

5. On the time-dependent solutions of the Schrödinger equation
Alejandro Palma, I. Pedraza

Part II. Interactions and Clusters

6. An improved 6-D potential energy surface for ammonia
Svetoslav Rashev, David C. Moule, Svetlana T. Djambova

7. A review on gold–ammonia bonding patterns
Eugene S. Kryachko, Francçise Remacle

8. Potential energy surfaces and dynamics of HenBr2 van der Waals complexes
Gerardo Delgado-Barrio, David López-Durán, álvaro Valdés, Rita Prosmiti, Maria Pilar Lara-Castells, Tomas González-Lezana, Pablo Villarreal

9. Theoretical treatment of charge transfer processes: From ion/atom to ion/biomolecule interactions
Marie-Christine Bacchus-Montabonel, Marta Labuda, Y. Suzanne Tergiman, Jozef E. Sienkiewicz

Part III. Excited States and Condensed Matter

10. Shell effects and homothetic expressions for electron relaxation and other corrections to 2p-core ionization energies and spin-orbit splitting for atoms from Cl to Ba
Jean Maruani, Christiane Bonnelle

11. On the role of electronic molecular states of high spin multiplicity
S. Ben Yaghlane, A. Ben Houria, Majdi Hochlaf

12. Ab initio characterization of electronically excited metastable states of S2-
Besma Edhay, S. Lahmar, Z. Ben Lakhdar, Majdi Hochlaf

13. An extensive study of the prototypical highly silicon doped heterofullerene C30Si30
Masahiko Matsubara, Carlo Massobrio

14. Theoretical study of the magnetism in molecular crystals using a first-principles bottom-up methodol
Mercè Deumal, Michael A. Robb, Juan J. Novoa


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Keywords: SCIENCE / Chemistry / General SCI013000

Publication year
Natural Sciences

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