| Mark E Casida, | Density-Functional Theory (DFT) for Chemical Physicists/Physical Chemists – Workbook Number 1 (Abraham’s Workbook) |
| Maysá Yusef Buey | New DFTB/MM (QM/MM) Hybrid Method in deMonNano : implementation, benchmarks and first applications. |
| Mathias Rapacioli | The threshold algorithm : Implementation in deMonNano and application to gold clusters |
| Dennis R Salahub | deMon Quo Vadis |
| Jean Deviers | Ab initio derivation of flavin hyperfine interactions in the protein magnetosensor cryptochrome. |
| Jesus Villalobos | Efficient diagonalization-free self-consistent field approach |
| Baojing Zhou | Why heptakis(2,3‑di‑O‑acetyl)‑β‑cyclodextrin can separate terbutaline enantiomers better than β‑cyclodextrin: nonbonding and hydrophobic interactions |
| Nicolas Cinq | Optimization of SCC-DFTB potential to model aqueous systems : from liquid water to gas hydrates. |
| Lars G. M. Petterson | X-ray Emission Spectroscopy – A Genetic Algorithm to Disentangle Core-Hole-Induced Dynamics |
| Galindo-Uribe | First-principle study of the structures, growth pattern, and properties of the (PtCu),n, n=1, …9, clusters |
| Luis I. Hernández Segura | Auxiliary density z-vector method |
| Gerald Geudtner | Technical advances in the deMon2k code |
| Adrián A. M. Carranza | Symmetry-adapted Coulomb fitting implementation |
| Juan Diego Samaniego-Rojas | Recent developements in the QM/MM branch of deMon2k |
| Carine Clavaguéra | Investigation on the adsorption geometry of organic compounds on the surface of gold nanoparticles |
| Francisco A Delesma | Self-consistent auxiliary density perturbation theory |
| Xingchen Liu | The Mechanism of Coke Hydrogenation Revealed by a DFTB based Nanoreactor Approach |
| Sapana V. Shedge | mproved Theoretical Methods for Simulation of Optical Spectra in Condensed Phase |
| Andreas M. Köster | Development Report on deMon2k Version 6.1 |
| Aurélien de la Lande | Recent developements and applications of Real-Time Time-Dependent Auxiliary DFT |
| Reza Omidyan | Interaction of small ligands to Ferric Heme: An experimental and DFT theoretical study |
| Angela Parise | On the role of radical-SAM enzyme Viperin by advanced computational approaches |
| Maicon Lourenço | Active leaning for efficient global optimization of atomic clusters and materials – progress and outlook |
| Helio Duarte | Accurate SCC-DFTB parameterization for bulk water – Applications to water/gibbsite modeling. |
| Tzonka Mineva | QM/MM for zeolitic materials |
| Kevin Oswaldo Pérez Becerra | Implementation of scalar relativistic effects in deMon2k |
Round Tables
We plan various round tables on the following topics Bringing machine learning and GPU in deMon programs – DFT(B) energy calculations minimization without diagonalizations – QM/MM free-energy sampling, periodic boundary conditions … – Version management of deMon codes, programming experience… .
Please let us know in advance if you wish to contribute with a few slides by emailing the organizers or when registering to the wk.