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List of works by Andrius Merkys

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD.

scientific article

A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database

scientific article published on 19 December 2023

AceDRG: a stereochemical description generator for ligands

scientific article

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

scientific article published on 08 September 2020

COD::CIF::Parser: an error-correcting CIF parser for the Perl language

scientific article

Computing stoichiometric molecular composition from crystal structures

scientific article

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

scientific article

OPTIMADE, an API for exchanging materials data

scientific article published on 12 August 2021

Raman Open Database: first interconnected Raman-X-ray diffraction open-access resource for material identification.

scientific article published on 28 May 2019

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds.

scientific article

Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database.

scientific article

Validation and extraction of molecular-geometry information from small-molecule databases

scientific article published on February 2017

Validation of the Crystallography Open Database using the Crystallographic Information Framework

scientific article published on 14 February 2021

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