Search Results - DENSITY functional theory

1

Academic Journal

Catalysis by [Ga4L6]12− metallocage on the Nazarov cyclization : the basicity of complexed alcohol is key

Authors: Norjmaa, Gantulga, Himo, Fahmi, Maréchal, Jean-Didier, Ujaque Pérez, Gregori

Subject Terms: Density functional theory, Metallocage, Molecular dynamics, Nazarov cyclization, Supramolecular catalysis

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Relation: Ministerio de Economía y Competitividad RED2018-102387-T; Ministerio de Economía y Competitividad PID2020-116861GB−I00; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323; Chemistry; Early view e202201792 (2022); https://ddd.uab.cat/record/265987; urn:10.1002/chem.202201792; urn:oai:ddd.uab.cat:265987; urn:scopus_id:85137250712; urn:pmid:35859038; urn:pmc-uid:9804567; urn:pmcid:PMC9804567; urn:oai:pubmedcentral.nih.gov:9804567; urn:oai:egreta.uab.cat:publications/f5713a9b-69df-412c-b02e-fa9b749da25d

Availability: https://ddd.uab.cat/record/265987

2

Academic Journal

Slow Magnetic Relaxation of Dy Adatoms with In-Plane Magnetic Anisotropy on a Two-Dimensional Electron Gas

Subject Terms: Slow magnetic relaxation, Single atom magnets, X-ray magnetic circular dichroism, Density functional theory, Perovskite oxides

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Relation: Ministerio de Ciencia e Innovación SEV-2017-0706; Ministerio de Economía y Competitividad SEV-2016-0686; Agencia Estatal de Investigación PID2019-107338RB-C65; ACS nano; Vol. 16, Issue 7 (June 2022), p. 11182-11193; https://ddd.uab.cat/record/265204; urn:10.1021/acsnano.2c04048; urn:oai:ddd.uab.cat:265204; urn:pmcid:PMC9330770; urn:pmc-uid:9330770; urn:pmid:35770912; urn:oai:pubmedcentral.nih.gov:9330770; urn:articleid:1936086Xv16n7p11182; urn:icn2uab:6563695

Availability: https://ddd.uab.cat/record/265204

3

Academic Journal

Tuning the topological band gap of bismuthene with silicon-based substrates

Authors: Wittemeier, Nils, Ordejon, Pablo, Zanolli, Zeila

Subject Terms: Bismuthene, Topological insulator, 2D materials, Quantum spin Hall, Density functional theory, First principles methods

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Relation: European Commission 824143; European Commission 754558; European Commission 730897; Agencia Estatal de Investigación PGC2018-096955-B-C43; Ministerio de Economía y Competitividad SEV-2017-0706; Ministerio de Economía y Competitividad RYC-2016-19344; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506; JPhys materials; Vol. 5, issue 3 (July. 2022), art. 35002; https://ddd.uab.cat/record/266362; urn:10.1088/2515-7639/ac84ad; urn:oai:ddd.uab.cat:266362; urn:scopus_id:85136090822; urn:articleid:25157639v5n3p35002; urn:icn2uab:6565476

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4

Academic Journal

Anion ordering transition and Fermi surface electron-hole instabilities in the (TMTSF)2ClO4and (TMTSF)2NO3Bechgaard salts analyzed through the first-principles Lindhard response function

Authors: Guster, Bogdan, Pruneda, Miguel, Ordejon, Pablo, Canadell Casanova, Enric, Pouget, Jean-Paul

Subject Terms: Bechgaard salts, Anion ordering, Spin density waves, Density functional theory, Lindhard response function

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Relation: European Commission 824143; Agencia Estatal de Investigación PGC2018-096955-B-C43; Agencia Estatal de Investigación PGC2018-096955-B-C44; Ministerio de Economía y Competitividad SEV-2017-0706; Ministerio de Economía y Competitividad SEV-2015-0496; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506; Journal of Physics Condensed Matter; Vol. 33, issue 8 (Feb. 2021), art. 85705; https://ddd.uab.cat/record/282553; urn:10.1088/1361-648X/abc406; urn:oai:ddd.uab.cat:282553; urn:scopus_id:85098247988; urn:articleid:1361648Xv33n8p85705

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5

Academic Journal

Tuning the electronic bandgap of graphdiyne by H-substitution to promote interfacial charge carrier separation for enhanced photocatalytic hydrogen production

Authors: Li, Jian, Slassi, Amine, Han, Xu, Cornil, David, Ha-Thi, Minh-Huong, Pino, Thomas, Debecker, Damien P., Colbeau-Justin, Christophe, Arbiol i Cobos, Jordi, Cornil, Jerome, Ghazzal, Mohamed Nawfal

Subject Terms: Charge carrier, Density functional theory, Electronic bandgaps, Graphdiyne, Photocatalysis

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Relation: Ministerio de Economía y Competitividad ENE2017-85087-C3; Ministerio de Economía y Competitividad SEV-2017-0706; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-327; Advanced functional materials; Vol. 31, issue 29 (July 2021), art. 2100994; https://ddd.uab.cat/record/271952; urn:10.1002/adfm.202100994; urn:oai:ddd.uab.cat:271952; urn:scopus_id:85103412861; urn:articleid:16163028v31n29p2100994; urn:icn2uab:6491991

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6

Academic Journal

Computational Surface Modelling of Ices and Minerals of Interstellar Interest-Insights and Perspectives

Authors: Rimola, Albert, Ferrero, Stefano, Germain, Aurèle, Corno, Marta, Ugliengo, Piero

Subject Terms: Computational chemistry, Quantum chemistry, Density functional theory (DFT), Materials modelling, Periodic surfaces, Cluster models, Astrochemistry, Interstellar grains, Silicates, Water ice

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Relation: Ministerio de Economía y Competitividad CTQ2017-89132-P; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323; European Commission 811312; European Commission 865657; Minerals; Vol. 11, Num. 1 (January 2021), art. 26; https://ddd.uab.cat/record/235655; urn:10.3390/min11010026; urn:oai:ddd.uab.cat:235655; urn:articleid:2075163Xv11n1p26; urn:oai:egreta.uab.cat:publications/2ca25d56-a083-49ed-9a0b-b95c7c463f47; urn:scopus_id:85098621755

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7

Academic Journal

Does processing or formation of water ice mantles affect the capacity of nanosilicates to be the source of anomalous microwave emission?

Authors: Mariñoso Guiu, Joan, Ferrero, Stefano, Macià Escatllar, Antonio, Rimola, Albert, Bromley, Stefan

Subject Terms: Anomalous microwave emission, Dust grains, Nanosilicates, Water ices, Interstellar medium, Grain processing, Hydroxylation, Density functional theory

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Relation: European Commission 811312; European Commission 865657; Agencia Estatal de Investigación CTQ2017-89132-P; Agencia Estatal de Investigación RTI2018-095460-B-I00; Ministerio de Ciencia e Innovación MDM-2017-0767; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-13; Frontiers in Astronomy and Space Sciences; Vol. 8 (May 2021), art. 676548; https://ddd.uab.cat/record/256642; urn:10.3389/fspas.2021.676548; urn:oai:ddd.uab.cat:256642; urn:articleid:2296987Xv8p676548; urn:oai:egreta.uab.cat:publications/b66b3637-1f9c-425c-bf39-24630567b129; urn:scopus_id:85117588485

Availability: https://ddd.uab.cat/record/256642

8

Academic Journal

Effect of Lewis Acids on the Catalyst Activity for Alkene Metathesis, Z-/E- Selectivity and Stability of Tungsten Oxo Alkylidenes

Authors: Merino, J. Haydée, Bernad, Jesús, Solans Monfort, Xavier

Subject Terms: Olefn metathesis, Density functional theory, Catalyst deactivation, Metal alkylidenes, Lewis acid

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Relation: Agencia Estatal de Investigación PID2020-112715GB-I00; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323; Topics in Catalysis; Vol. 65 (November 2021); https://ddd.uab.cat/record/250669; urn:10.1007/s11244-021-01534-w; urn:oai:ddd.uab.cat:250669; urn:scopus_id:85120052575; urn:oai:egreta.uab.cat:publications/f5031a5d-b193-4c4a-a39b-a7ffb4ac9c86; urn:wos_id:000722958000001

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9

Academic Journal

Stabilizing edge fluorination in graphene nanoribbons

Authors: Panighel, Mirco, Peña, Diego, Brandimarte Mendonça, Pedro, Moreno, Cesar, Garcia-Lekue, Aran., Vilas-Varela, Manuel, Rey, Dulce, Sauthier, Guillaume, Ceballos, Gustavo, Mugarza, Aitor

Subject Terms: Graphene nanoribbons, On-surface synthesis, Edge-functionalization, Fluorination, Scanning tunneling microscopy, Density functional theory, Self-assembly

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Relation: European Commission 863098; European Commission 600385; Ministerio de Economía y Competitividad SEV-2017-0706; Ministerio de Economía y Competitividad FIS2017-83780-P; Ministerio de Economía y Competitividad MAT2016-78293-C6; ACS nano; Vol. 14, issue 9 (Sep. 2020), p. 11120-11129; https://ddd.uab.cat/record/233990; urn:10.1021/acsnano.0c01837; urn:oai:ddd.uab.cat:233990; urn:scopus_id:85091579709; urn:articleid:1936086Xv14n9p11120; urn:icn2uab:6448369

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10

Academic Journal

Efficient machine-learning based interatomic potentialsfor exploring thermal conductivity in two-dimensional materials

Authors: Mortazavi, Bohayra, Podryabinkin, Evgeny V., Novikov, Ivan S., Roche, Stephan, Rabczuk, Timon, Zhuang, Xiaoying, Shapeev, Alexander V.

Subject Terms: Machine learning, Thermal conductivity, Molecular dynamics, Density functional theory simulations, Two-dimensional polyaniline C3N monolayer

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Relation: Ministerio de Economía y Competitividad SEV-2017-0706; JPhys materials; Vol. 3, Issue 2 (April 2020), art. 2LT02; https://ddd.uab.cat/record/250141; urn:10.1088/2515-7639/ab7cbb; urn:oai:ddd.uab.cat:250141; urn:scopus_id:85097455821; urn:articleid:25157639v3n2p2LT02; urn:icn2uab:6365340; urn:oai:egreta.uab.cat:publications/801b02fa-c3ff-490a-a747-9da1e96579d2

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11

Academic Journal

Reaction rate inside the cavity of [Ga4L6]12− supramolecular metallocage is regulated by the encapsulated solvent

Authors: Norjmaa, Gantulga, Maréchal, Jean-Didier, Ujaque Pérez, Gregori

Subject Terms: Density functional theory, Metallocage, Microsolvation, Reductive elimination, Supramolecular catalysis

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Relation: Ministerio de Economía y Competitividad CTQ2017-87889-P; Ministerio de Economía y Competitividad CTQ2016-81797-REDC; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323; Chemistry; Vol. 26, issue 31 (June 2020), p. 6988-6992; https://ddd.uab.cat/record/279242; urn:10.1002/chem.201905608; urn:oai:ddd.uab.cat:279242; urn:oai:egreta.uab.cat:publications/d025a918-7182-429e-bce5-39daceb1bef1; urn:pure_id:155676797; urn:scopus_id:85084543354; urn:pmid:32125031; urn:articleid:15213765v26n31p6988

Availability: https://ddd.uab.cat/record/279242

12

Academic Journal

Chiral pH-sensitive cyclobutane beta-amino acid-based cationic amphiphiles : Possible candidates for use in gene therapy

Authors: Pi i Boleda, Bernat, Bouzas, Mireia, Gaztelumendi, Nerea, Illa, Ona, Nogués, C. (Carme), Branchadell Gallo, Vicenç, Pons, Ramon, Ortuño Mingarro, Rosa María

Subject Terms: Density-Functional Theory, Cis/Trans Stereochemistry, Gemini Surfactants, Aggregation, Transfection, Transition, Titration, Micelles, Bromide, Systems

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Relation: Ministerio de Economía y Competitividad CTQ2016-77978-R; Agencia Estatal de Investigación CTQ2017-88948-P; Journal of Molecular Liquids; Vol. 297 (January 2020), art. 111856; https://ddd.uab.cat/record/274089; urn:10.1016/j.molliq.2019.111856; urn:oai:ddd.uab.cat:274089; urn:oai:egreta.uab.cat:publications/131a0a4c-9858-4801-8e9e-bfbb1cc479aa; urn:pure_id:84549239; urn:scopus_id:85075529427; urn:wos_id:000512219100056; urn:articleid:18733166v297p111856

Availability: https://ddd.uab.cat/record/274089

13

Academic Journal

Effects of the methylammonium ion substitution by 5-ammoniumvaleric acid in lead trihalide perovskite solar cells : a combined experimental and theoretical investigation

Authors: Urzua-Leiva, Rodrigo, Shandy, Amir Narymany, Xie, Haibing, Lira-Cantu, Monica, Cardenas-Jiron, Gloria

Subject Terms: Compositional strategies, Halide perovskites, Manufacturing process, Periodic density functional theory, Phase stabilization, Power conversion efficiencies, Theoretical investigations, UV-vis spectroscopy

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Relation: Ministerio de Economía y Competitividad ENE2016-79282-C5-2-R; Ministerio de Ciencia e Innovación PID2019-104272RB-C54; Ministerio de Economía y Competitividad CTQ2016-81911-REDT; Ministerio de Economía y Competitividad SEV-2017-0706; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-329; New journal of chemistry; Vol. 44, issue 34 (Sep. 2020), p. 14642-14649; https://ddd.uab.cat/record/233964; urn:10.1039/d0nj02748k; urn:oai:ddd.uab.cat:233964; urn:scopus_id:85090965791; urn:articleid:13699261v44n34p14642; urn:icn2uab:6384188

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14

Academic Journal

Impact of synthetic conditions on the anisotropic thermal conductivity of poly(3,4-ethylenedioxythiophene) (PEDOT) : a molecular dynamics investigation

Authors: Cappai, Antonio, Antidormi, Aleandro, Bosin, Andrea, Narducci, Dario, Colombo, Luciano, Melis, Claudio

Subject Terms: Approach to equilibrium, Classical molecular dynamics, Computational algorithm, First-principles density functional theory, Poly(3,4 ethylenedioxythiophene) (PEDOT), Polydispersity indices, Thermal conductivity tensors, Thermal transport properties

File Description: application/pdf

Relation: Physical review materials; Vol. 4, Issue 3 (March 2020), art. 35401; https://ddd.uab.cat/record/230702; urn:10.1103/PhysRevMaterials.4.035401; urn:oai:ddd.uab.cat:230702; urn:scopus_id:85083358043; urn:articleid:24759953v4n3p35401; urn:icn2uab:6227747

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15

Academic Journal

What can we learn from first principles multi-scale models in catalysis? The role of the Ni/Al2O3 interface in water-gas shift and dry reforming as a case study

Authors: Foppa, Lucas, Larmier, Kim., Comas-Vives, Aleix

Subject Terms: Density functional theory, Metal/oxide interfaces, Microkinetic modeling, Supported metal nanoparticle catalysts

File Description: application/pdf

Relation: Ministerio de Educación y Ciencia RYC-2016-19930; Chimia; Vol. 73, issue 4 (2019), p. 239-244; https://ddd.uab.cat/record/223944; urn:10.2533/chimia.2019.239; urn:oai:ddd.uab.cat:223944; urn:scopus_id:85064773675; urn:articleid:00094293v73n4p239; urn:oai:egreta.uab.cat:publications/24029c6a-62b6-4e3e-b00c-ba5ef843d7a7

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16

Academic Journal

Guidelines for selecting interlayer spacers in synthetic 2D-based antiferromagnets from first-principles simulations

Authors: Cuadrado, Ramón, Pruneda, Miguel

Subject Terms: Magnetic materials, Magnetic anisotropy, Exchange interactions, Density functional theory, 2d materials, Electronic structure

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Relation: Ministerio de Economía y Competitividad SEV-2017-0706; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506; European Commission 665919; Ministerio de Ciencia e Innovación PGC2018-096955-B-C43; Ministerio de Economía y Competitividad FIS2015-64886-C5-3-P; European Commission 824143; Nanomaterials; Vol. 9, Issue 12 (December 2019), art. 1764; https://ddd.uab.cat/record/222662; urn:10.3390/nano9121764; urn:oai:ddd.uab.cat:222662; urn:pmid:31835819; urn:scopus_id:85076599000; urn:articleid:20794991v9n12p1764; urn:pmc-uid:6955936; urn:pmcid:PMC6955936; urn:oai:pubmedcentral.nih.gov:6955936; urn:icn2uab:6116310; urn:oai:egreta.uab.cat:publications/9adcf1b0-bde6-4b9f-8ecd-e9e694392d5c

Availability: https://ddd.uab.cat/record/222662

17

Academic Journal

Microsolvation and Encapsulation Effects on Supramolecular Catalysis : CC Reductive Elimination inside [Ga4L6] 12- Metallocage

Authors: Norjmaa, Gantulga, Maréchal, Jean-Didier, Ujaque Pérez, Gregori

Subject Terms: Supramolecular catalysis, Homogeneous catalysis, Host-guest complexes, Metallocage, Reductive elimination, Density functional theory, Molecular dynamics

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Relation: Agencia Estatal de Investigación CTQ2017-87889-P; Ministerio de Economía y Competitividad CTQ2016-81797-REDC; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323; Journal of the American Chemical Society; Vol. 141, Issue 33 (August 2019), p. 13114-13123; https://ddd.uab.cat/record/279254; urn:10.1021/jacs.9b04909; urn:oai:ddd.uab.cat:279254; urn:oai:egreta.uab.cat:publications/03bb8e46-0125-43f0-a1d6-42bf9c9fc798; urn:pure_id:32935031; urn:scopus_id:85070950486; urn:pmid:31390202; urn:articleid:15205126v141n33p13114

Availability: https://ddd.uab.cat/record/279254

18

Academic Journal

Efficient blue light emitting materials based on : M -carborane-anthracene dyads. Structure, photophysics and bioimaging studies

Authors: Chaari, Mahdi, Kelemen, Zsolt, Choquesillo-Lazarte, Duane, Gaztelumendi, Nerea, Teixidor, Francesc, Viñas, Clara, Nogués, C. (Carme), Núñez, Rosario

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Relation: Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR/1720; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR/503; European Commission MSCA-IF-751587; Ministerio de Economía y Competitividad SEV-2015-0496; Ministerio de Economía y Competitividad CTQ2016-75150-R; Ministerio de Economía y Competitividad MAT2017-86357-C3-3-R; Biomaterials science; Vol. 7, Issue 12 (October 2019), p. 5324-5337; https://ddd.uab.cat/record/223680; urn:10.1039/c9bm00903e; urn:oai:ddd.uab.cat:223680; urn:scopus_id:85075316201; urn:articleid:20474849v7n12p5324; urn:oai:egreta.uab.cat:publications/b30927f6-6adf-4130-9cfe-37eb88211209; urn:pmid:31620701

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19

Academic Journal

Role of mineral surfaces in prebiotic chemical evolution. In silico quantum mechanical studies

Authors: Rimola, Albert, Sodupe Roure, Mariona, Ugliengo, Piero

Subject Terms: Prebiotic chemistry, Theoretical chemistry, Surface modelling, Mineral surfaces, Early earth, Density functional theory, Origin of life

File Description: application/pdf

Relation: Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1320; Ministerio de Economía y Competitividad CTQ2017-89132P; Life; Vol. 9, Núm. 1 (March 2019), art. 10; https://ddd.uab.cat/record/213156; urn:10.3390/life9010010; urn:oai:ddd.uab.cat:213156; urn:pmid:30658501; urn:scopus_id:85060830079; urn:articleid:20751729v9n1p10; urn:wos_id:000464135300001; urn:altmetric_id:54074766; urn:oai:egreta.uab.cat:publications/4ba1c415-1bfc-409d-806e-78afd7f3917e; urn:pmc-uid:6463156; urn:pmcid:PMC6463156; urn:oai:pubmedcentral.nih.gov:6463156

Availability: https://ddd.uab.cat/record/213156

20

Academic Journal

2 × 2 charge density wave in single-layer TiTe₂

Authors: Guster, Bogdan, Robles, Roberto, Pruneda, Miguel, Canadell Casanova, Enric, Ordejon, Pablo

Subject Terms: Single layer dichalcogenides, Charge density waves, Density functional theory, Exchange-correlation funtionals, Titanium ditelluride, 2D materials

File Description: application/pdf

Relation: European Commission 676598; Ministerio de Economía y Competitividad SEV-2017-0706; Ministerio de Economía y Competitividad FIS2015-64886-C5-3-P; Ministerio de Economía y Competitividad FIS2015-64886-C5-4-P; Ministerio de Economía y Competitividad SEV-2015-0496; Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506; 2D Materials; Vol. 6, issue 1 (Jan. 2019), art. 15027; https://ddd.uab.cat/record/215003; urn:10.1088/2053-1583/aaf20b; urn:oai:ddd.uab.cat:215003; urn:scopus_id:85059237486; urn:articleid:20531583v6n1p15027; urn:wos_id:000452785600003; urn:altmetric_id:52467026; urn:icn2uab:6118885

Availability: https://ddd.uab.cat/record/215003

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