CBOND2024 Program
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CBOND2024 | Young Researchers Symposium
Book of Abstracts
Tuesday 24 September
08:30 – 09:15 | Registration + coffee and tea
09:15 – 09:30 | Opening by F. Matthias Bickelhaupt
Chair: F. Matthias Bickelhaupt
09:30 – 10:10 | Sason Shaik | Charge-Shift Bonding: A Unique Class of Chemical Bonding
10:10 – 10:40 | Bernoît Braïda | Understanding and modelling catalytic reactions with valence bond diagrams
10:40 – 10:55 | Lucas de Azevedo Santos | Intermolecular Covalent Interactions
10:55 – 11:30 | Coffee break
Chair: Ralf Tonner-Zech
11:30 – 12:00 | Remco Havenith | Ring currents in metal complexes and dyes
12:00 – 12:30 | Avital Shurki | Improved VB Structures and the ability to better Understand and Design Your Own Molecule?
12:30 – 13:00 | Martin Rahm | Superconducting Radical Pancakes
13:00 – 14:00 | Lunch
Chair: Miquel Solà
14:00 – 14:40 | Laura Orian | Redox Mysteries of Selenium Catalyzed Reduction of H2O2
14:40 – 15:10 | Jean-Philip Piquemal | Pushing Quantum Chemistry Accuracy: from Many-body Dispersion Corrected Density Functional Theory to Quantum Computing
15:10 – 15:25 | Philippe Lainé | Electron Chemistry
15:25 – 15:40 | Eugen Schwarz | Bonding in δ-[UO3]: Huge O-2p Spin-Orbit Splitting Observed (‘Pushing from below’ by the U-6p6-pseudo-core)
15:40 – 16:10 | Coffee break
Chair: Célia Fonseca Guerra
16:10 – 16:50 | Odile Eisenstein | Nucleophilic addition with computations: From the Felkin-Anh rule to the Grignard reaction
16:50 – 17:20 | Sebastian Kozuch | Defining the Chemical Bond A Puzzle in Philosophy of Chemistry and in Chemical Education
17:20 – 17:35 | Abel de Cozar | Selectivity and solvent effects in alkyne cationic cyclizations
17:35 – 17:50 | Daniela Rodrigues Silva | Nature and Strength of Group-14 A–A' Bonds
17:50 – 18:00 | Conference photo
18:00 – 20:00 | Poster session and walking dinner
* Keynote | Invited | Contributed
Wednesday 25 September
Chair: Pascal Vermeeren
09:00 – 09:40 | Henry F. Schaefer III | The Convergent Concordant Mode Approach for Molecular Vibrations
09:40 – 10:10 | Tzonka Mineva | Weak CH...O hydrogen bonds in zeolites – organic structure directing agents: identification and thermal stability
10:10 – 10:25 | Paweł Wieczorkiewicz | Electron density of delocalized bonds (EDDB) – a powerful tool for studying electron delocalization
10:25 – 10:40 | Stefano Racioppi | Electrides and Core-Electrons Bonding. When Alkali Metals Feel the Pressure
10:40 – 11:15 | Coffee break
Chair: Ángel Martín Pendás
11:15 – 11:45 | Maarten Goesten | Shaping singularities in a high-temperature superconductor
11:45 – 12:15 | Richard Dronskowski | The Best of Two Quantum Worlds: LOBSTER
12:15 – 12:45 | Ralf Tonner-Zech | Surface-mediated reactivity: chemistry on and with the surface
12:45 – 13:00 | Yannick Carissan | Chiral Electron Clouds: Investigating Aromatic Character in Azulene-derived Helical Structures
13:00 – 14:00 | Lunch
Chair: Paul Popelier
14:00 – 14:40 | Eva Zurek | Chemical Bonding in Predicted Superconductors
14:40 – 15:10 | Paola Belanzoni | Computational Modeling of Cooperative Small Molecule Activation by Apolar / Weakly Polar Bonds
15:10 – 15:25 | Peifeng Su | Energy decomposition analysis for intermolecular interactions and chemical bonds in complex systems
15:25 – 15:40 | Patrick Bultinck | Quantum Information Patterns Between Atoms in a Molecule
15:40 – 16:10 | Coffee break
Chair: Célia Fonseca Guerra
16:10 – 16:40 | Arne Lüchow | Many-Electron Probability Density Analysis as Tool for Chemical Bonding Analysis
16:40 – 16:55 | Celine Nieuwland | Chalcogen Atom Size: A Key Parameter in Tuning Amide Hydrogen Bonding
19:00 – 21:00 | Dinner cruise
* Keynote | Invited | Contributed
Thursday 26 September
Chair: Trevor A. Hamlin
09:00 – 09:40 | Frank De Proft | Investigation of Chemical Bonding through (Conceptual) Density Functional Theory Based Quantities
09:40 – 10:10 | Johannes Klein | Breaking X-H Bonds via PCET: The Role of Metal-Metal Bonds in Dinuclear Au(II) Complexe
10:10 – 10:25 | Ajitha John | PN3P-Ruthenium Pincer Catalysis: Exploring MLC vs. Non-MLC Pathways in FA Dehydrogenation
10:25 – 10:40 | Leonardo Duarte | Manipulating chemical bonds with IR radiation.
10:40 – 11:15 | Coffee break
Chair: Frank De Proft
11:15 – 11:45 | Stéphane Humbel | Valence bond components and one-electron densities
11:45 – 12:00 | Agnes Kütt | Reactivity of Diarylnitrenium Ions
12:00 – 12:15 | Irene Casademont Reig | Pursuit of Singlet Fission Fulvenes Candidates Using Inverse Design
12:15 – 12:30 | Mitchell Lahm | Concordant Mode Approach for Molecular Vibrations
12:30 – 13:00 | Simon Grabowsky | X-ray fitted wavefunctions and their information contents
13:00 – 14:00 | Lunch
Chair: Mercedes Alonso
14:00 – 14:40 | Miquel Solà | Excited state (anti)aromaticity in organic molecules
14:40 – 15:10 | Ángel Martín Pendás | To use or not to use references: that is the question
15:10 – 15:40 | Israel Fernández | Understanding and Enhancing the Reactivity of Frustrated Lewis Pairs
15:40 – 16:10 | Coffee break
Chair: Odile Eisenstein
16:10 – 16:50 | Catharine Esterhuysen | Probing the continuum of covalent contributions to noncovalent interactions
16:50 – 17:20 | Jordi Poater | Strengthened Cooperativity of DNA-based Cyclic Hydrogen-Bonded Macrocycles
17:30 – 18:15 | ECCB general assembly
18:15 – 20:30 | ECCB board dinner
* Keynote | Invited | Contributed
Chair: Pascal Vermeeren
09:00 – 09:40 | Alejandro Toro-Labbé | The Basis Electronic Activity of Chemical Systems. A Theory of Bond Reactivity
09:40 – 10:10 | Teodorico de Castro Ramalho | Innovation and Opportunities in Developing Molecules for the Agrochemical and Defense Industries: From Theory to Technology
10:10 – 10:40 | Chris Slootweg | A Radical Approach to Main-group Chemistry
10:40 – 11:15 | Coffee break
Chair: F. Matthias Bickelhaupt
11:15 – 11:55 | Gabriel Merino | Planar Hypercoordinate Atoms
11:55 – 12:10 | Shailja Jain | Unlocking the Secrets of Charge-Shift Bonding, Delocalization, and Aromaticity in Germanazene and Its Heavier Group 14 Analogues: A Valence Bond Theory
12:10 – 12:25 | Scott Simpson | Understanding the Bonding of N-heterocyclic Carbenes on Pd/Cu(111) Single Atom Alloys
12:25 – 12:55 | Mercedes Alonso | Deconvoluting the role of electrostatics in metal carbonyl bonding
12:55 – 13:05 | Poster prizes
13:05 – 13:15 | Closing
13:15 – 14:00 | Lunch (Suitable for take-away)
* Keynote | Invited | Contributed