Papers, presentations and posters

Papers and abstracts

Papers and abstracts accepted by the workshop are published in the host DAMDID conference proceedings: This is a common online book for the entire DAMDID conference that includes the DACOMSIN papers and abstracts.


Igor V Morozov (JIHT RAS)
Thermodynamic Database for Pure Substances IVTANTHERMO-ONLINE

Toshihiro Ashino (Toyo University)
Data Analysis Environment for Materials Science and Engineering Integrating Heterogeneous Data Resources

Tatiana Vakhitova (Granta Design); Davide Di Stefano (Ansys)
Accelerated Materials Development enabled by Collaborative Materials Information Management and Analytical Tools

Leopold Talirz (EPFL); Aliaksandr V. Yakutovich (EPFL)
The AiiDA Ecosystem for Computational Materials Science

Alexei L Voskov, Irina A Uspenskaya (Moscow State University)
New thermodynamic database and software for the applied chemistry and materials science

Vasily Bunakov (STFC)
Graph Representation of Materials Research on Diamond Light Source

Nadezhda N. Kiselyova (IMET RAS); Victor A Dudarev (IMET RAS)
Databases on the properties of substances and computer-assisted design of inorganic compounds

Martin T Horsch (STFC Daresbury Laboratory); Christoph Niethammer
(Höchstleistungsrechenzentrum Stuttgart); Silvia Chiacchiera (STFC Daresbury Laboratory); Peter Schiffels (Fraunhofer-Institut für Fertigungstechnik und Angewandte Materialforschung); Michael Seaton (STFC Daresbury Laboratory); Ilian Todorov (STFC Daresbury Laboratory); Jadran Vrabec (Technische Universität Berlin); Philipp Neumann (Universität Hamburg); Welchy Cavalcanti (Fraunhofer-Institut für Fertigungstechnik und Angewandte Materialforschung)
Characterization of data provenance in computational engineering by an ontological representation of simulation workflows

Victor A Dudarev (IMET RAS); Nadezhda N. Kiselyova (IMET RAS)
Relevance evaluation of information retrieval in the integration of information systems on inorganic substances properties


Aigerim Syzdykova (NUST MISiS)
Equilibrium and thermodynamic properties of tin

Alena Ponomareva (NUST MISIS ); Boburjon Mukhamedov (NUST MISIS); Igor Abrikosov (NUST MISIS;Linköping University)
Solubility of carbon in paramagnetic Fe-based alloys

Sergey S Klyavinek (JIHT RAS)
Molecular dynamics simulation of the glass transition of a supercooled Zr-Nb melt

Maxim Belov (NUST MISiS)
Vibrational free energy in various methods and its reproducibility

Kirill Sidnov (NUST MISiS)
Investigation of elastic properties of Ni2AlX (X=Ti, Nb, Hf) ternary compounds

Ilia Gordeev (JIHT RAS); Lada Kolotova (JIHT RAS); Sergey Starikov (Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-University)
Investigation of Si-Au and Si-Al melt crystallization

Andrey Kosinov (JIHT RAS)
Data Curation Approch to management of research data. Use Cases for a upgrade of the thermophysical database THERMAL

Martin T Horsch (STFC Daresbury Laboratory), Simon Stephan (Technische Universität Kaiserslautern); Jadran Vrabec (Technische Universität Berlin); Hans Hasse (Technische Universität Kaiserslautern)
Molecular model database of the Boltzmann-Zuse Society for Computational Molecular Engineering