VB short talks abstract page
Short talks will be given by the participants. They should have a direct connection with VB theory. They could present, for instance, a chemical problem on which a VB method or model could be relevant, or a method/algorithmic idea or scheme which could be of interest to the VB community. Presentation of open questions that could lead to discussions is welcome. Talks should be as compact and "straight to the point" as possible, and they should leave ample space for ideas exchange and discussions among the participants.
SPEAKERS : please add below, in your own section, your title talk and abstract :
- first : log in (see also : How to create an account) ;
- click on your name in the "Contents" box below, this will lead you to your own section ;
- your section starts with your name as the title line, click on [edit] (far right) ;
- To insert a file in your abstract, you will have to :
- upload your file (see : How to upload files on the wiki) ;
- then to insert the file in your text (see : How to insert files onto the wiki).
Duration of the talks will be 30 minutes including questions, so we recommend a <20 minutes talk in order to give space for discussions.
The order of abstracts follow the alphabetic order.
Celestino Angeli
Address, email
Title of the talk
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References
[1]
[2]
Jiali Gao
Address, email
Title of the talk
Abstract...
References
[1]
[2]
Lynn Kamerlin
Address, email
Title of the talk
Abstract...
References
[1]
[2]
Padeleimon Karafiloglou
Address, email
Title of the talk
Abstract...
References
[1]
[2]
Christine Lepetit
Address, email
Title of the talk
Abstract...
References
[1]
[2]
Jules Tshishimbi Muya
Address, email
Title of the talk
Abstract...
References
[1]
[2]
Josep M. Oliva
Molecular Architectures built from Heteroborane Clusters: Electronic Structure and Beyond
In the last decade we have been interested in the electronic structure of heteroborane clusters [1], both in their groundstates and excited states. One of the challenges here is to build molecular architectures from heteroborane clusters in different dimensions and predict their shapes (geometries) and the electronic structures of their groundstates and low-lying states [2]. For instance, one can connect an S=1/2 heteroborane cage - CB(11)H(12)(·) - into an (in)finite 1D linear chain and map the electronic structure results onto a Heisenberg spin Hamiltonian [3]. Finally a VB interpretation of the many-electron problem within this field of research would be desirable [4].
References
[1] J.M. Oliva, N.L. Allan, P.v.R. Schleyer, C. Viñas, F. Teixidor, J. Am. Chem. Soc. 127 (2005) 13538-13547
[2] J.M. Oliva, D.J. Klein, P.v.R. Schleyer, L. Serrano-Andrés, Pure Appl. Chem. 81 (2009) 719-729
[3] J.M. Oliva, Adv. Quantum Chem., in press
[4] D.J. Klein, J.M. Oliva, Int. J. Quantum Chem. 110 (2010) 2784-2800
Carol Parish
Address, email
Title of the talk
Abstract...
References
[1]
[2]
Mario Piris
Address, email
Title of the talk
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References
[1]
[2]
Romain Ramozzi
Address, email
Title of the talk
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References
[1]
[2]
Avital Shurki
Address, email
Title of the talk
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References
[1]
[2]
Matthias Stein
Address, email
Title of the talk
Abstract...
References
[1]
[2]
Tom Ziegler
Analyzing Complex Electronic Structure Calculations on Large Molecules in Simple Chemical Terms
Abstract...In this talk we shall introduce a new scheme for chemical bond analysis [J. Chem. Theory Comput., 2009] by combining the Extended Transition State (ETS) method [Theor.Chim.Acta 1977,46,1] with the Natural Orbitals for Chemical Valence (NOCV) theory [J.Phys.Chem.A. 2008,112,1933]. The ETS-NOCV charge and energy decomposition scheme makes it not only possible to decompose the deformation density, Δρ, into the different components (such as σ,π,δ etc.) of the chemical bond, but it also provides the corresponding energy contributions to the total bond energy from these components. Thus, the ETS-NOCV scheme offers a compact, qualitative and quantitative, picture of the chemical bond formation within one common theoretical framework. Although, the ETS-NOCV approach contains a certain arbitrariness in the definition of the molecular subsystems that constitute the whole molecule, it can be widely used for the description of different types of chemical bonds. The applicability of the ETS-NOCV scheme is demonstrated for single (H3X-XH3, for X = C, Si, Ge, Sn) and multiple (H2X=XH2, H3CXXCH3, for X = C, Ge) covalent bonds between main group elements, for sextuple and quadruple bonds between metal centers (Cr2, Mo2, W2, [Cl4CrCrCl4]4-) and for double bonds between a metal and a main group element ((CO)5Cr=XH2, for X = C, Si, Ge, Sn). Applications are also given to hydrogen- and agostic bonds as well as the interaction between adsorbates and metal surfaces. The scheme is finally used to explain the trans-effect in square planar platimum complexes.
References
[1] Mariusz P. Mitoraj, Artur Michalak and Tom Ziegler “A Combined Charge and Energy Decomposition Scheme for Bond Analysis” J. Chem. Theory Comput., 2009,5 , 962–975