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, 20 January 2021 (13:00) to Thursday, 21 January 2021 (18:30)

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

13:00

13:00 - 13:15
13:15
13:15 - 15:20
Contributions

13:15 Unraveling water dynamics and restructuring upon α-synuclein fibril formation by neutron spectroscopy and molecular dynamics simulations - Kevin Pounot (ILL)

13:40 Short-time diffusive dynamics of proteins in a naturally crowded environment - Hender Lopez-Silva (TU Dublin)

14:05 Sucrose and trehalose as agents for stabilization of proteins: Insights from atomistic molecular dynamics simulations - Inna Ermilova (Chalmers University of Technology)

14:30 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)

14:55 Solution Structure of the Gloeobacter violaceus Ligand-Gated Ion Channel Probed by Small Angle Neutron Scattering - Marie Lycksell (Stockholm University)
15:20 Coffee Break
Coffee Break
15:20 - 16:00
16:00 2
2
16:00 - 18:30
Contributions

16:00 An investigation of 3He in C60: A DFT, theoretical and INS study - Mohamed Aouane (U. Southampton and Institut Laue-Langevin)

16:25 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)

16:50 Water dynamics in carbon nitride – a joint QENS, DFT and AIMD study. - Karolina Lisowska (Department of Chemistry, University College London)

17:15 THE STRUCTURE OF WATER IN CALCIUM-SILICATE-HYDRATES STUDIED BY NEUTRON DIFFRACTION WITH ISOTOPIC SUBSTITUTION. - Zhanar Zhakiyeva (ILL)

17:40 Neutron reflectivity and MD simulation study of ionic liquids and deep eutectic solvents at a solid electrode - Nebojsa Zec (Helmholtz Zentrum Geesthacht)
Thursday, 21 January 2021
13:00
13:00 - 15:05
Contributions

13:00 Enhancing refinement with quantum mechanics in neutron protein crystallography - Octav Caldararu (LU)

13:25 New on-line DFT approach to analyse neutron diffraction crystallography and SANS data - Luigi Genovese (CEA-Grenoble) Viviana Cristiglio (Institut Laue-Langevin)

13:50 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))

14:15 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)

14:40 Using molecular modeling and neutron scattering experiments to investigate PNIPAM microgels - Letizia Tavagnacco (CNR-ISC and Department of Physics, Sapienza University of Rome)
15:05 Coffee Break
Coffee Break
15:05 - 16:00
16:00
16:00 - 18:05
Contributions

16:00 A combined computational and experimental approach to studying structure-property relationships in complex oxide ion conductors - Chloe Fuller (U. Durham)

16:25 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)

16:50 Reproducing Anharmonicity in INS Measurements with DFT - Stella d’Ambrumenil (DFT)

17:15 Tunable bonding in the incipient metal thermoelectric GeTe - Simon Kimber (Universite Bourgogne Franche-Comte)

17:40 Persistent homology for magnetism - Bart Olsthoorn ( NORDITA - Nordic Institute for Theoretical Physics)
18:05

18:05 - 18:30