Name: ESS-ILL user meeting - topical session on atomic-scale simulations in neutron scattering
Start: 2021-01-20T13:00:00+01:00
End: 2021-01-21T18:30:00+01:00
Location: No location set

ESS-ILL user meeting - topical session on atomic-scale simulations in neutron scattering

from Wednesday, January 20, 2021 (1:00 PM) to Thursday, January 21, 2021 (6:30 PM)

Monday, January 18, 2021
Tuesday, January 19, 2021
Wednesday, January 20, 2021

1:00 PM

1:00 PM - 1:15 PM
1:15 PM
1:15 PM - 3:20 PM
Contributions

1:15 PM Unraveling water dynamics and restructuring upon α-synuclein fibril formation by neutron spectroscopy and molecular dynamics simulations - Kevin Pounot (ILL)

1:40 PM Short-time diffusive dynamics of proteins in a naturally crowded environment - Hender Lopez-Silva (TU Dublin)

2:05 PM Sucrose and trehalose as agents for stabilization of proteins: Insights from atomistic molecular dynamics simulations - Inna Ermilova (Chalmers University of Technology)

2:30 PM Structure and Dynamics of Huntingtin. A Segmental Labelling Approach - Xamuel Loft Lund (Centre de Biochimie Structurale (CBS), INSERM, CNRS, Université de Montpellier, 34090 Montpellier, France)

2:55 PM Solution Structure of the Gloeobacter violaceus Ligand-Gated Ion Channel Probed by Small Angle Neutron Scattering - Marie Lycksell (Stockholm University)
3:20 PM Coffee Break
Coffee Break
3:20 PM - 4:00 PM
4:00 PM 2
2
4:00 PM - 6:30 PM
Contributions

4:00 PM An investigation of 3He in C60: A DFT, theoretical and INS study - Mohamed Aouane (U. Southampton and Institut Laue-Langevin)

4:25 PM Neutron scattering and MD simulations applied to geo-inspired nanotubes - Arianna D’Angelo (Laboratoire de Physique des Solides, CNRS-Université Paris Saclay and Institut Laue-Langevin)

4:50 PM Water dynamics in carbon nitride – a joint QENS, DFT and AIMD study. - Karolina Lisowska (Department of Chemistry, University College London)

5:15 PM THE STRUCTURE OF WATER IN CALCIUM-SILICATE-HYDRATES STUDIED BY NEUTRON DIFFRACTION WITH ISOTOPIC SUBSTITUTION. - Zhanar Zhakiyeva (ILL)

5:40 PM Neutron reflectivity and MD simulation study of ionic liquids and deep eutectic solvents at a solid electrode - Nebojsa Zec (Helmholtz Zentrum Geesthacht)
Thursday, January 21, 2021
1:00 PM
1:00 PM - 3:05 PM
Contributions

1:00 PM Enhancing refinement with quantum mechanics in neutron protein crystallography - Octav Caldararu (LU)

1:25 PM New on-line DFT approach to analyse neutron diffraction crystallography and SANS data - Luigi Genovese (CEA-Grenoble) Viviana Cristiglio (Institut Laue-Langevin)

1:50 PM Diffusive-like motions in a solvent free myoglobin-polymer hybrid revealed by neutron scattering and MD simulations. - Yann Fichou (Institut de chimie et biologie des membranes et nano-objets (CBMN))

2:15 PM LiquidLib: An MPI/OpenMP Parallelized Toolbox for Analyzing Molecular Dynamics Simulations with Applications to Neutron Scattering Experiments - Yanqin Zhai (University of Illinois at Urbana-Champaign)

2:40 PM Using molecular modeling and neutron scattering experiments to investigate PNIPAM microgels - Letizia Tavagnacco (CNR-ISC and Department of Physics, Sapienza University of Rome)
3:05 PM Coffee Break
Coffee Break
3:05 PM - 4:00 PM
4:00 PM
4:00 PM - 6:05 PM
Contributions

4:00 PM A combined computational and experimental approach to studying structure-property relationships in complex oxide ion conductors - Chloe Fuller (U. Durham)

4:25 PM Lattice dynamics and thermal conductivity in complex metallic alloys with atomic simulations in neutron scattering - Pierre-Francois Lory (Automotive Cell Company, Joint Venture SAFT-PSA)

4:50 PM Reproducing Anharmonicity in INS Measurements with DFT - Stella d’Ambrumenil (DFT)

5:15 PM Tunable bonding in the incipient metal thermoelectric GeTe - Simon Kimber (Universite Bourgogne Franche-Comte)

5:40 PM Persistent homology for magnetism - Bart Olsthoorn ( NORDITA - Nordic Institute for Theoretical Physics)
6:05 PM

6:05 PM - 6:30 PM