Andrius Merkys
Andrius Merkys
Researcher, Vilnius University Institute of Biotechnology
Bestätigte E-Mail-Adresse bei - Startseite
Zitiert von
Zitiert von
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
N Mounet, M Gibertini, P Schwaller, D Campi, A Merkys, A Marrazzo, ...
Nature nanotechnology 13 (3), 246-252, 2018
Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration
S Gražulis, A Daškevič, A Merkys, D Chateigner, L Lutterotti, M Quiros, ...
Nucleic acids research 40 (D1), D420-D427, 2012
AceDRG: a stereochemical description generator for ligands
F Long, RA Nicholls, P Emsley, S Gražulis, A Merkys, A Vaitkus, ...
Acta Crystallographica Section D: Structural Biology 73 (2), 112-122, 2017
Validation of the crystallography open database using the crystallographic information framework
A Vaitkus, A Merkys, S Gražulis
Journal of applied crystallography 54 (2), 661-672, 2021
COD:: CIF:: Parser: an error-correcting CIF parser for the Perl language
A Merkys, A Vaitkus, J Butkus, M Okulič-Kazarinas, V Kairys, S Gražulis
Journal of applied crystallography 49 (1), 292-301, 2016
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
SP Huber, S Zoupanos, M Uhrin, L Talirz, L Kahle, R Häuselmann, ...
Scientific data 7 (1), 300, 2020
Computing stoichiometric molecular composition from crystal structures
S Gražulis, A Merkys, A Vaitkus, M Okulič-Kazarinas
Journal of applied crystallography 48 (1), 85-91, 2015
Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database
M Quirós, S Gražulis, S Girdzijauskaitė, A Merkys, A Vaitkus
Journal of cheminformatics 10 (1), 23, 2018
OPTIMADE, an API for exchanging materials data
CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ...
Scientific data 8 (1), 217, 2021
Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification
Y El Mendili, A Vaitkus, A Merkys, S Gražulis, D Chateigner, F Mathevet, ...
Journal of applied crystallography 52 (3), 618-625, 2019
Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
A Merkys, A Vaitkus, A Grybauskas, A Konovalovas, M Quirós, S Gražulis
Journal of cheminformatics 15 (1), 25, 2023
Crystallography open database (COD)
S Gražulis, A Merkys, A Vaitkus
Handbook of materials modeling: Methods: Theory and modeling, 1863-1881, 2020
A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD
A Merkys, N Mounet, A Cepellotti, N Marzari, S Gražulis, G Pizzi
Journal of Cheminformatics 9 (1), 56, 2017
Validation and extraction of molecular-geometry information from small-molecule databases
F Long, RA Nicholls, P Emsley, S Gražulis, A Merkys, A Vaitkus, ...
Acta Crystallographica Section D: Structural Biology 73 (2), 103-111, 2017
A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database
A Vaitkus, A Merkys, T Sander, M Quirós, PA Thiessen, EE Bolton, ...
Journal of Cheminformatics 15 (1), 123, 2023
PLBD: protein–ligand binding database of thermodynamic and kinetic intrinsic parameters
D Lingė, M Gedgaudas, A Merkys, V Petrauskas, A Vaitkus, A Grybauskas, ...
Database 2023, baad040, 2023
Launching the theoretical crystallography open database
S Graˇzulis, A Merkys, A Vaitkus, A Le Bail, D Chateigner, L Vilˇciauskas, ...
Acta Crystallographica Section A: Foundations and Advances 70, C1736-C1736, 2014
Crystallography open database: history, development, and perspectives
S Gražulis, A Merkys, A Vaitkus, D Chateigner, L Lutterotti, P Moeck, ...
Materials Informatics: Methods, Tools and Applications, 1-39, 2019
The OPTIMADE Specification
C Andersen, R Armiento, E Blokhin, G Conduit, S Dwaraknath, M Evans, ...
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
M Evans, J Bergsma, A Merkys, C Andersen, OB Andersson, D Beltrán, ...
Digital Discovery, 2024
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