Second European Symposium on Chemical Bonding Oviedo, September 3rd to 7th, 2018

Preliminary Programme

09:00 - 09:40 P Gill
Understanding bonding in excited states
09:40 - 10:00 M Calatayud
Using chemical bond analysis to describe metal oxides
10:00 - 10:20 J. Cioslowski
Unoccupied natural orbitals in atoms and molecules
10:20 - 10:40 M. L. Doublet
Chemical Bonding Approaches to Energy Materials
10:40 - 11:00 M. Torrent
The π-stacking as the key to understand the photoredox catalysis
11:00 - 11:30 COFFEE
11:30 - 11:50 M. Mandado
Analysis of electrical and optical properties using electron deformation functions
11:50 - 12:10 R. Maurice
Probing chemical bonds at the relativistic and multiconfigurational level: Effective bond orders and topological analyses
12:10 - 12:30 M. Solá
Metal Cluster Electrides: Halfway Between Electrides and Metals
12:30 - 13:10 P. Ayers
The physical basis for the transferability of functional groups
13:10 - 15:30 LUNCH
15:30 - 15:40 M. Via-Nadal
Reactivity Indices to Predict the Regioselectivity in the Diels-Alder Reaction with Fullerenes
15:40 - 15:50 M. E. Sandoval
Intramolecular Singlet Fission in Homo-Conjugated Dimers
15:50 - 16:00 J. Munárriz
Valence Shell Electron Pair Repulsion Theory extended to core electrons
16:00 - 16:10 S. van der Lubbe
Understanding Hydrogen Bonds from a Kohn-Sham Molecular Orbital Perspective: Pauli Matters
16:10 - 16:30 F. de Proft
Interpretive Concepts from Density Functional Theory: Application in Studies of Chemical Bonding
16:30 - 16:50 D. Szczepanik
The extent of electron delocalization in polycyclic aromatic systems and large molecular rings
16:50 - 17:10 D. Menéndez-Crespo
Metal-Metal bonding through the eyes of Interacting Quantum Atoms
17:10 - 17:30 F. Feixas
Understanding the role of non-covalent interactions in (bio)molecular recognition
17:30 - 18:00
COFFEE
18:00 - 19:30 POSTER SESSION
21:00 - ?
09:00 - 09:40 A Boldyrev
Deciphering Delocalized Bonding with Adaptive Natural Density Partitioning
09:40 - 10:00 E. Matito
An Aromaticity Measure for Macrocycles
10:00 - 10:20 C. Gatti
Getting more physical and chemical insight into electron spin density distributions and their accuracies
10:20 - 10:40 F. Heidar-Zadeh
Additive Variational Hirshfeld (AVH) Atoms-in-Molecules
10:40 - 11:00 I. Fernández
Reactivity and Bonding of Fullerenes and Related Compounds
11:00 - 11:30 COFFEE
11:30 - 11:50 K. Pernal
Getting insight into molecular interactions with strongly orthogonal geminal models
11:50 - 12:00 F. Mascietto
An approach to locate crossing points between excited states using density based indexes
12:00 - 12:10 S. Gil-Guerrero
Evidencing the topological behavior of polymeric conjugated systems
12:10 - 12:30 D. Suárez
Interacting Quantum Atoms Measurements of Amino Acid and Solvent Effects on the Stability of Peptide Systems
12:30 - 13:10 A. Alexandrova
Chameleon Metal-Boron Bonding as a Property Determinant in Functional Borides
13:10 - 19:00 EXCURSION
19:00 - ? ESPICHA (a traditional Asturian knees-up)
09:00 - 09:40 E. Schwarz
Non-Lewis Pair Bonding: examples from heavy atom chemistry
09:40 - 10:00 M. Kohout
Metal-Metal bonding through the eyes of Interacting Quantum Atoms
10:00 - 10:20 C. Fonseca-Guerra
Insights from Theory into Structure and Stability of Guanine Quadruplexes
10:20 - 10:40 F. Wagner
On Fe2 dumbbells in ideal FeGa3 and comparison to Fe2(CO)9
10:40 - 11:00 R. Boto
Pancake bonds between triangular open-shell graphene fragments: A guided tour
11:00 - 11:30 COFFEE
11:30 - 11:50 F. Muñoz
A Chemical Theory of Topological Insulators: the Su-Schrieffer-Heeger Model
11:50 - 12:10 S. Casassa
CO in the Icy Universe varied chemical interactions investigated at the same level of accuracy
12:10 - 12:30 T. Hamlin
Diels-Alder Reactivity of Cycloalkenes
12:30 - 13:10 J M. L. Martin
Who is in the details? Chemical bonding and noncovalent interactions from a high-accuracy computational thermochemistry perspective
13:10 - 15:30 LUNCH
15:30 - 16:10 M. Yáñez
Bonding perturbations triggered by non-covalent interactions
16:10 - 16:30 V. Tognetti
What electron density can tell us about halogen bonds
16:30 - 16:40 M. Fugel
Pentacoordinated silicon compounds as a model system to study SN2 reactions
16:40 - 16:50 G. Macetti
Full electron population analysis through the integration of the source function descriptor
16:50 - 17:10 C. Morell
Understanding Chemical Selectivity through well-chosen excited states
17:10 - 17:30 D. Szczepanik
An analysis of the bonding properties of core hole excited states
17:30 - 18:00 COFFEE
18:00 - 19:30 BOND SLAM
21:00 - ? DINNER
09:00 - 09:40 M. Abe
Relativistic many-body theories for time-reversal violation in molecules
09:40 - 10:00 H. Ottosson
Baird’s Rule on Triplet State Aromaticity and Antiaromaticity: Applications to Polycyclic, Macrocyclic and Through-Space Conjugated Hydrocarbons
10:00 - 10:20 M. Gryl
From electron density towards effective design of optical materials
10:20 - 10:40 S. Simon
Assessing the role of -electrons in Resonance-Assisted Hydrogen Bonds (RAHB)
10:40 - 11:00 A. Lüchow
Insight into chemical bonding from topological analysis of the many-electron probability density
11:00 - 11:30 COFFEE
11:30 - 11:50 J.M Lluis
Deconstructing molecular nonlinear optical properties: from their physical basis to a origin-independent partition
11:50 - 12:00 A. Lobato
Bond and lone electron pairs in the chemical pressure formalism
12:00 - 12:10 S. Sitkiewicz
Molecular transition metal electrides – Are they possible?
12:10 - 12:30 A. Otero de la Roza
Atoms in molecules theory in the solid state: computational and algorithmic advances
12:30 - 12:50 M. Goesten
A search for chemistry in the phonon coupling that mediates superconductivity
12:50 - 13:10 E. Ramos-Córdoba
Local spin analysis for noncollinear single-determinant wave functions
13:10 - 15:30 LUNCH
15:30 - 15:50 J. Wu
Driving aromaticity gain in acridon pigments: The effects of “linear” vs. “stacked” hydrogen bonding interactions
15:50 - 16:10 B. Braïda
Ionic excited states: The Valence Bond alternative
16:10 - 16:30 J. Poater
Aromaticity of closo boron hydride clusters linked to polycyclic aromatic hydrocarbons via Hückel’s rule
16:30 - 16:50 M. Rahm
Experimental Quantum Chemistry
16:50 - 17:30 G Frenking
Traveling in valence space
17:30 - 18:00 Closing Ceremony