The book of abstracts is now available for download. Notice that no hardcopy will be printed out.
| Chair: Frank de Proft | |
| 08:45 - 09:00 | Opening Ceremony |
| 09:00 - 09:40 | P Gill Understanding bonding in excited states |
| 09:40 - 10:00 | S. Simon Assessing the role of -electrons in Resonance-Assisted Hydrogen Bonds (RAHB) |
| 10:00 - 10:20 | J. Cioslowski Unoccupied natural orbitals in atoms and molecules |
| 10:20 - 10:40 | R. Tonner More than dimers the impact of strain on surface reactivity at silicon |
| 10:40 - 11:00 | M. Torrent The π-stacking as the key to understand the photoredox catalysis |
| 11:00 - 11:30 | COFFEE |
| Chair: Miroslav Kohout | |
| 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 |
| Chair: Carlo Gatti | |
| 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 | M. Alonso Aromaticity-conductance relationships in single-molecule junctions. |
| 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 - ? | |
| Chair: Gernot Frenking | |
| 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 |
| Chair: Manuel Yáñez | |
| 11:30 - 11:50 | V. Postils Overcoming IUPAC's approach to assign oxidation states by the EOS formalism. |
| 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) |
| Chair: Marlena Gryl | |
| 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 |
| Chair: Silvia Simon | |
| 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 |
| Chair: Verónica Postils | |
| 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 | J. Wu Driving aromaticity gain in acridon pigments: The effects of “linear” vs. “stacked” hydrogen bonding interactions |
| 17:30 - 18:00 | COFFEE |
| 18:00 - 19:30 | BOND SLAM |
| 21:00 - ? | DINNER |
| Chair: Julia Contreras | |
| 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 | K. Pernal Getting insight into molecular interactions with strongly orthogonal geminal models |
| 10:40 - 11:00 | A. Lüchow Insight into chemical bonding from topological analysis of the many-electron probability density |
| 11:00 - 11:30 | COFFEE |
| Chair: Inés Corral | |
| 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 |
| Chair: Bernard Silvi | |
| 15:30 - 15:50 | B. Braïda Ionic excited states: The Valence Bond alternative |
| 15:50 - 16:10 | J. Poater Aromaticity of closo boron hydride clusters linked to polycyclic aromatic hydrocarbons via Hückel’s rule |
| 16:10 - 16:30 | M. Rahm Experimental Quantum Chemistry |
| 16:30 - 16:50 | I. Corral An analysis of the bonding properties of core hole excited states |
| 16:50 - 17:30 | G Frenking Traveling in valence space |
| 17:30 - 18:00 | Closing Ceremony |