Quimat - Cheminformatics and Materials (Quimat)
AuthID: I-000-BCW
Publications Actions
Publications at Authenticus Institutional Profile
An Authenticus institution (group) is an organization which consists of a set of researchers (institutional/group team). The set of researchers depends on the organizational structure of the institution per year and can be set at the institution profile, under ‘Researchers’ interface. Based on the institutional team we produce listings of publications, statistics and institutional reports.
Publications displayed at an Authenticus institutional profile depend on two parameters:
- Researchers team associated with the institution per year.
- Publications source type.
We define 3 types of publication sources:
- Validated by team members - includes all publications validated by team members. Requires the definition of the institutional team.
- All published by team members - includes all publications validated by the institution team members plus all not-validated (only identified) publications. Requires the definition of the institutional team.
- Affiliation Based - includes publications that have the institution/group in the publication affiliation. Does not require institutional team, but at the same time does not guarantee that all publications will be listed.
External
Internal
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Rules:
This actions updates publications citations of every team member.
Only validated by team members publications are included.
Only the current year team is included in this action.>
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a month!
Only validated by team members publications are included.
Only the current year team is included in this action.>
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a month!
No data about last update.
Rules:
This actions updates all pre print publications of the group/institution.
Only validated by current year team members publications are included.
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a day!
Only validated by current year team members publications are included.
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a day!
Publications Count: 623
15 Team MembersFilters -> Year: 2025
1
TITLE: Artificial Intelligence-Driven Modeling for Hydrogel Three-Dimensional Printing: Computational and Experimental Cases of Study Full Text
AUTHORS: Bediaga Baneres, Harbil; Moreno Benitez, Isabel; Arrasate, Sonia; Perez alvarez, Leyre; Halder, Amit K. ; Cordeiro, M. Natalia D. S.; Gonzalez Diaz, Humberto; Vilas Vilela, Jose Luis;
PUBLISHED: 2025, SOURCE: POLYMERS, VOLUME: 17, ISSUE: 1, PAGES: 121
AUTHORS: Bediaga Baneres, Harbil; Moreno Benitez, Isabel; Arrasate, Sonia; Perez alvarez, Leyre; Halder, Amit K. ; Cordeiro, M. Natalia D. S.; Gonzalez Diaz, Humberto; Vilas Vilela, Jose Luis;
PUBLISHED: 2025, SOURCE: POLYMERS, VOLUME: 17, ISSUE: 1, PAGES: 121
2
TITLE: Hydrogen binding on the B36 borophene nanoflake decorated with first row transition metal atoms: DFT, QTAIM and AIMD study
AUTHORS: Tancarova, Kristina; Voroshylova, Iuliia V. ; Bucinsky, Lukas; Malcek, Michal;
PUBLISHED: 2025, SOURCE: FLATCHEM, VOLUME: 49, PAGES: 100799
AUTHORS: Tancarova, Kristina; Voroshylova, Iuliia V. ; Bucinsky, Lukas; Malcek, Michal;
PUBLISHED: 2025, SOURCE: FLATCHEM, VOLUME: 49, PAGES: 100799
3
TITLE: Machine learning-driven prediction of deep eutectic solvents’ heat capacity for sustainable process design
AUTHORS: Amit Kumar Halder ; Reza Haghbakhsh; Elisabete C Ferreira ; Ana Rita Duarte; Natália D S Cordeiro;
PUBLISHED: 2025, SOURCE: Journal of Molecular Liquids, VOLUME: 418, PAGES: 126707
AUTHORS: Amit Kumar Halder ; Reza Haghbakhsh; Elisabete C Ferreira ; Ana Rita Duarte; Natália D S Cordeiro;
PUBLISHED: 2025, SOURCE: Journal of Molecular Liquids, VOLUME: 418, PAGES: 126707
INDEXED IN: 
Scopus 
CrossRef
Scopus CrossRef4
TITLE: Modeling Innovations: Levels of Complexity in the Discovery of Novel Scientific Methods
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2025, SOURCE: PHILOSOPHIES, VOLUME: 10, ISSUE: 1, PAGES: 1
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2025, SOURCE: PHILOSOPHIES, VOLUME: 10, ISSUE: 1, PAGES: 1
5
TITLE: Multilevel plasticity and altered glycosylation drive aggressiveness in hypoxic and glucose-deprived bladder cancer cells
AUTHORS: Peixoto, Andreia; Ferreira, Dylan; Miranda, Andreia; Relvas Santos, Marta; Freitas, Rui; Veth, Tim S.; Brandao, Andreia; Ferreira, Eduardo; Paulo, Paula; Cardoso, Marta; Gaiteiro, Cristiana; Cotton, Sofia; Soares, Janine; Lima, Luis; Teixeira, Filipe; Ferreira, Rita; Palmeira, Carlos; Heck, Albert J. R.; Oliveira, Maria Jose; Silva, AMN ; ...More
PUBLISHED: 2025, SOURCE: ISCIENCE, VOLUME: 28, ISSUE: 2
AUTHORS: Peixoto, Andreia; Ferreira, Dylan; Miranda, Andreia; Relvas Santos, Marta; Freitas, Rui; Veth, Tim S.; Brandao, Andreia; Ferreira, Eduardo; Paulo, Paula; Cardoso, Marta; Gaiteiro, Cristiana; Cotton, Sofia; Soares, Janine; Lima, Luis; Teixeira, Filipe; Ferreira, Rita; Palmeira, Carlos; Heck, Albert J. R.; Oliveira, Maria Jose; Silva, AMN ; ...More
PUBLISHED: 2025, SOURCE: ISCIENCE, VOLUME: 28, ISSUE: 2
6
TITLE: A computational study of the ternary mixtures of NaPF6-EC and choline glycine ionic liquid Full Text
AUTHORS: Fileti, Eudes Eterno; Voroshylova, Iuliia V. ; Cordeiro, M. Natalia D. S.; Malaspina, Thaciana;
PUBLISHED: 2024, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
AUTHORS: Fileti, Eudes Eterno; Voroshylova, Iuliia V. ; Cordeiro, M. Natalia D. S.; Malaspina, Thaciana;
PUBLISHED: 2024, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
7
TITLE: A Química Confiável - Ferreira da Silva, 100 Anos do Mestre da Dignidade Social da Química
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2024, SOURCE: Boletim da Sociedade Portuguesa de Química, PAGES: 41
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2024, SOURCE: Boletim da Sociedade Portuguesa de Química, PAGES: 41
INDEXED IN: CrossRef
CrossRef8
TITLE: Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure Full Text
AUTHORS: Fileti, Eudes Eterno; Voroshylova, Iuliia V. ; Ferreira, Elisabete S. C. ; Cordeiro, M. Natalia D. S.; Malaspina, Thaciana;
PUBLISHED: 2024, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 409, PAGES: 125548
AUTHORS: Fileti, Eudes Eterno; Voroshylova, Iuliia V. ; Ferreira, Elisabete S. C. ; Cordeiro, M. Natalia D. S.; Malaspina, Thaciana;
PUBLISHED: 2024, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 409, PAGES: 125548
9
TITLE: AI Driven Modelling for Hydrogel 3D-Printing: Computational and Experimental Cases of Study
AUTHORS: Harbil Bediaga-Bañeres; Isabel Moreno-Benítez; Sonia Arrasate; Leyre Pérez-Álvarez; Amit K Halder ; Natalia N D S Cordeiro; Humberto González-Díaz; José Luis Vilas-Vilela;
PUBLISHED: 2024
AUTHORS: Harbil Bediaga-Bañeres; Isabel Moreno-Benítez; Sonia Arrasate; Leyre Pérez-Álvarez; Amit K Halder ; Natalia N D S Cordeiro; Humberto González-Díaz; José Luis Vilas-Vilela;
PUBLISHED: 2024
INDEXED IN: CrossRef
CrossRef10
TITLE: Data-driven, explainable machine learning model for predicting volatile organic compounds’ standard vaporization enthalpy Full Text
AUTHORS: José Ferraz-Caetano ; Filipe Teixeira ; Natália D S Cordeiro;
PUBLISHED: 2024, SOURCE: Chemosphere, VOLUME: 359, PAGES: 142257
AUTHORS: José Ferraz-Caetano ; Filipe Teixeira ; Natália D S Cordeiro;
PUBLISHED: 2024, SOURCE: Chemosphere, VOLUME: 359, PAGES: 142257
11
TITLE: Diatomic: An Open-Source Excel Application to Calculate Thermodynamic Properties for Diatomic Molecules
AUTHORS: Melo, Andre ;
PUBLISHED: 2024, SOURCE: COMPUTATION, VOLUME: 12, ISSUE: 11, PAGES: 229
AUTHORS: Melo, Andre ;
PUBLISHED: 2024, SOURCE: COMPUTATION, VOLUME: 12, ISSUE: 11, PAGES: 229
12
TITLE: Exploring hydrogen binding and activation on transition metal-modified circumcoronene
AUTHORS: Muellerova, Simona; Malcek, Michal; Bucinsky, Lukas; Cordeiro, Maria Natalia Dias Soeiro ;
PUBLISHED: 2024, SOURCE: CARBON LETTERS
AUTHORS: Muellerova, Simona; Malcek, Michal; Bucinsky, Lukas; Cordeiro, Maria Natalia Dias Soeiro ;
PUBLISHED: 2024, SOURCE: CARBON LETTERS
INDEXED IN: 
WOS
WOS13
TITLE: Glycerol conversion into added-value products on Ni-Cu based catalysts: Investigating mechanistic variations via catalyst modulation
AUTHORS: José L.C. Fajín ; M.Natália D.S. Cordeiro;
PUBLISHED: 2024, SOURCE: Molecular Catalysis
AUTHORS: José L.C. Fajín ; M.Natália D.S. Cordeiro;
PUBLISHED: 2024, SOURCE: Molecular Catalysis
INDEXED IN: 
Unpaywall
Unpaywall14
TITLE: Glycerol conversion into added-value products on Ni-Cu based catalysts: Investigating mechanistic variations via catalyst modulation
AUTHORS: Fajin, Jose L. C. ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2024, SOURCE: MOLECULAR CATALYSIS, VOLUME: 561, PAGES: 114168
AUTHORS: Fajin, Jose L. C. ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2024, SOURCE: MOLECULAR CATALYSIS, VOLUME: 561, PAGES: 114168
15
TITLE: Ionic liquid-electrode interface: Classification of ions, saturation of layers, and structure-determined potentials Full Text
AUTHORS: Karu, Karl; Nerut, Eva Roos; Tao, Xueran; Kislenko, Sergei A.; Pohako Esko, Kaija; Voroshylova, Iuliia V. ; Ivanistsev, Vladislav B.;
PUBLISHED: 2024, SOURCE: ELECTROCHIMICA ACTA, VOLUME: 503, PAGES: 144829
AUTHORS: Karu, Karl; Nerut, Eva Roos; Tao, Xueran; Kislenko, Sergei A.; Pohako Esko, Kaija; Voroshylova, Iuliia V. ; Ivanistsev, Vladislav B.;
PUBLISHED: 2024, SOURCE: ELECTROCHIMICA ACTA, VOLUME: 503, PAGES: 144829
16
TITLE: Ligand-Based Approach for Multi-Target Drug Discovery: PTML Modeling of Triple-Target Inhibitors
AUTHORS: Kleandrova, Valeria V.; Dias Soeiro, Maria Natalia ; Speck Planche, Alejandro;
PUBLISHED: 2024, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 24
AUTHORS: Kleandrova, Valeria V.; Dias Soeiro, Maria Natalia ; Speck Planche, Alejandro;
PUBLISHED: 2024, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 24
INDEXED IN: WOS CrossRef
WOS CrossRef17
TITLE: Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches
AUTHORS: Nádia M. Figueiredo; Voroshylova, Iuliia V. ; Ferreira, Elisabete S. C. ; Marques, Jorge M. C.; Cordeiro, M. NataliaD. S. ;
PUBLISHED: 2024, SOURCE: CHEMICAL REVIEWS, VOLUME: 124, ISSUE: 6, PAGES: 3392-3415
AUTHORS: Nádia M. Figueiredo; Voroshylova, Iuliia V. ; Ferreira, Elisabete S. C. ; Marques, Jorge M. C.; Cordeiro, M. NataliaD. S. ;
PUBLISHED: 2024, SOURCE: CHEMICAL REVIEWS, VOLUME: 124, ISSUE: 6, PAGES: 3392-3415
18
TITLE: Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts Full Text
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2024, SOURCE: NEW JOURNAL OF CHEMISTRY, VOLUME: 48, ISSUE: 12, PAGES: 5097-5100
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2024, SOURCE: NEW JOURNAL OF CHEMISTRY, VOLUME: 48, ISSUE: 12, PAGES: 5097-5100
19
TITLE: Perturbation Theory Machine Learning Model for Phenotypic Early Antineoplastic Drug Discovery: Design of Virtual Anti-Lung-Cancer Agents
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2024, SOURCE: APPLIED SCIENCES-BASEL, VOLUME: 14, ISSUE: 20, PAGES: 9344
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2024, SOURCE: APPLIED SCIENCES-BASEL, VOLUME: 14, ISSUE: 20, PAGES: 9344
20
TITLE: Probing the interface of choline chloride-based deep eutectic solvent ethaline with gold surfaces: A molecular dynamics simulation study
AUTHORS: Ferreira, Elisabete S. C. ; Voroshylova, Iuliia V. ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2024, SOURCE: SURFACES AND INTERFACES, VOLUME: 46, PAGES: 104051
AUTHORS: Ferreira, Elisabete S. C. ; Voroshylova, Iuliia V. ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2024, SOURCE: SURFACES AND INTERFACES, VOLUME: 46, PAGES: 104051
