Computational Chemistry Modelling and Simulations of Finite Systems

Meeting Program

Times in GMT+1/UTC+1 Time-zone

 

Day 1 (September 12)

14:00-14:10: Meeting start & welcome

14:10-14:40: (Opening talk) 'New 'low-cost' electronic structure methods for large systems', Stefan Grimme, University of Bonn

14:50-15:15: (Invited talk) 'Deciphering key interactions of ligand binding to proteins using high-level quantum mechanical methods', Christoph Riplinger, ORCA - FAccTS

15:20-15:35: (CT) 'Effect of Finite Phonon Lifetimes on the Spin Dynamics in a Dysprosium Single-Molecule Magnet', Rizwan Nabi, University of Manchester

15:40-15:55: (CT) 'Computational exploration of the oxygen(1D) reactivity with C₂H_x hydrocarbons: astrochemical reaction pathways', Tamar Stein, The Hebrew University of Jerusalem

16:00-16:20 Coffee Break

16:20-16:45: (Invited talk) 'fromage: A library for the study of molecular crystal excited states at the aggregate scale', Rachel Crespo-Otero, University College London

16:50-17:05: (CT) 'A Computational Insight on the Effect of Encapsulation and Li Functionalization on Si12C12 Heterofullerene for H2 Adsorption: A Strategy for Effective Hydrogen Storage', Ankita Jaiswal, ISM Dhanbad

17:10-17:25: (CT) 'Modelling ultrafast dynamics in graphene nanoflakes and PAHs', Sandra Gómez, Universidad de Salamanca

17:30-17:55: (Invited talk) 'Oxygen activation through a biomimetic tungsten(IV) complex', Nuno Bandeira, University of Lisbon

18:00 End of day one

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Day 2 (September 13)

14:00-14:05: Welcome

14:05-14:30: (Invited talk) 'Understanding the decisive role of global electron density transfer on reaction rates within Molecular Electron Density Theory', Mar Ríos-Gutiérrez, Universitat de València

14:35-14:50: (CT) 'Modeling complex chemical reaction system The MreaDy approach to simulate combustion-related processes', César Mogo, Universidade do Algarve

14:55-15:20: (Invited talk) 'Automated reaction mechanism discovery with AutoMeKin2021', Emilio Martinez Nuñez, University of Santiago Compostela

15:25-16:00: Poster presentations

1. 'Theoretical studies on the permeability of Boron and Nitrogen-Doped Graphene nanoflakes for Protium and Deuterium ions', Iram Gul, COMSATS University

2. 'Interaction of metal nitride clusters with amino acids', Bijal Mehta, Sardar Vallabhbhai National Institute of Technology

3. 'Sticking coefficient for atoms impinging on metallic surfaces', Gustavo Diniz, Universidade de São Paulo

4. 'Coarse-grained model of kerogen for the modelling of thermodynamic and transport properties of confined hydrocarbon fluids, Dmitry N. Lapshin, Imperial College London

5. 'A Termolecular Reaction H + O₂ + M $\rightarrow$ HO₂ + M Studying the Pressure Dependence', Carolina Rio, Universidade do Algarve

6. 'Theoretical Study - Long Range on LiH₂', Carolina Rio, Universidade do Algarve

7. 'Experimental and theoretical studies of O(¹D) + H₂O/D₂O gas-phase reactions', Wenli Wang, Universidade do Algarve

16:10-16:30 Coffee Break

16:30-16:55: (Invited talk) 'Computer simulations of multiphoton absorption: Past, present and future', Robert Zalesny, Wroclaw University of Science & Technology

17:00-17:15: (CT) 'Computational description of light emission processes in organic TADF blue emitters', Anela Ivanova, Sofia University

17:20-17:45: (Invited talk) 'Unique features of hydrogen and halogen bonding', C. Fonseca Guerra, Vrije Universiteit Amsterdam

17:50-18:00: Meeting Summary & Discussion

18:00 Farewell and end of the meeting