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Andrius Merkys
Andrius Merkys
Researcher, Vilnius University Institute of Biotechnology
Verified email at ibt.lt - Homepage
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Cited by
Year
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
13002018
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
9432012
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
2212017
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
1682016
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
1482015
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
1282020
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
1202021
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), 1-17, 2018
1152018
OPTIMADE, an API for exchanging materials data
CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ...
Scientific data 8 (1), 217, 2021
362021
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
342019
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
202017
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
172017
Crystallography open database (COD)
S Gražulis, A Merkys, A Vaitkus
Handbook of Materials Modeling: Methods: Theory and Modeling, 1863-1881, 2020
92020
IT. P14
S Gražulis, A Merkys, A Vaitkus, A Le Bail, D Chateigner, L Vilčiauskas, ...
Acta Cryst 70, C1736, 2014
82014
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
32019
The OPTIMADE Specification
C Andersen, R Armiento, E Blokhin, G Conduit, S Dwaraknath, M Evans, ...
12020
MS22. P19
F Long, S Grazulis, A Merkys, G Murshudov
Acta Cryst 70, C338, 2014
12014
Proving the correctness of the algorithm for building a crystallographic space group
K Petrauskas, A Merkys, A Vaitkus, L Laibinis, S Gražulis
Journal of Applied Crystallography 55 (3), 2022
2022
Chemical annotation in the Crystallography Open Database
A Merkys, A Vaitkus, A Grybauskas, A Konovalovas, MQ Olozábal, ...
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 77, C812-C812, 2021
2021
Improvements to the data search and validation functionality in the Crystallography Open Database
A Vaitkus, A Merkys, A Grybauskas, A Konovalovas, MQ Olozábal, ...
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 77, C814-C814, 2021
2021
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