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
No data about last update.
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: 646
15 Team MembersFilters -> Year: 2026
1
TITLE: Inverse ligand design: a generative data-driven model for optimizing vanadyl-based epoxidation catalysts
AUTHORS: José Ferraz-Caetano; Teixeira, Filipe ; Cordeiro, M. Natalia D. S.; Miyao, Tomoyuki;
PUBLISHED: 2026, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 453, PAGES: 116537
AUTHORS: José Ferraz-Caetano; Teixeira, Filipe ; Cordeiro, M. Natalia D. S.; Miyao, Tomoyuki;
PUBLISHED: 2026, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 453, PAGES: 116537
2
TITLE: Applications of Predictive QSPR Modeling for Deep Eutectic Solvents
AUTHORS: Amit Kumar Halder; Natália D S Cordeiro ;
PUBLISHED: 2025, SOURCE: Challenges and Advances in Computational Chemistry and Physics, VOLUME: 41, PAGES: 177-203
AUTHORS: Amit Kumar Halder; Natália D S Cordeiro ;
PUBLISHED: 2025, SOURCE: Challenges and Advances in Computational Chemistry and Physics, VOLUME: 41, PAGES: 177-203
INDEXED IN: 
Scopus 
CrossRef
Scopus CrossRef3
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
4
TITLE: Computational and spectrofluorimetric validation on glyphosate interactions with zebrafish (Danio rerio) acetylcholinesterase: Mechanistic and ecotoxicological implications Full Text
AUTHORS: Lopes, Andressa Rubim; Gonzalez Durruthy, Michael; Cordeiro, Maria Natalia D. S.; Moura, Ana S. ; Rial, Ramon; Ruso, Juan M.; Sandrini, Juliana Zomer; da Rosa, Carlos Eduardo; Martins, Camila de Martinez Gaspar;
PUBLISHED: 2025, SOURCE: TOXICOLOGY IN VITRO, VOLUME: 109, PAGES: 106130
AUTHORS: Lopes, Andressa Rubim; Gonzalez Durruthy, Michael; Cordeiro, Maria Natalia D. S.; Moura, Ana S. ; Rial, Ramon; Ruso, Juan M.; Sandrini, Juliana Zomer; da Rosa, Carlos Eduardo; Martins, Camila de Martinez Gaspar;
PUBLISHED: 2025, SOURCE: TOXICOLOGY IN VITRO, VOLUME: 109, PAGES: 106130
5
TITLE: Enzymatic Degradation of Ochratoxin A: The Role of Ultra-Pure Water
AUTHORS: Santos, Joana; Oliveira, Constanca; Teixeira, Filipe ; Venancio, Armando ; Silva, Carla ;
PUBLISHED: 2025, SOURCE: FOODS, VOLUME: 14, ISSUE: 3, PAGES: 397
AUTHORS: Santos, Joana; Oliveira, Constanca; Teixeira, Filipe ; Venancio, Armando ; Silva, Carla ;
PUBLISHED: 2025, SOURCE: FOODS, VOLUME: 14, ISSUE: 3, PAGES: 397
6
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
7
TITLE: Hydrogen binding, hydrogen dissociation, and hydrogen storage on circumcoronenes decorated with light transition metals: DFT calculations meet AIMD simulations Full Text
AUTHORS: Iuliia Voroshylova ; Ondřej Tkáč; Lukáš Bučinský; Michal Malček;
PUBLISHED: 2025, SOURCE: International Journal of Hydrogen Energy, VOLUME: 191, PAGES: 152075
AUTHORS: Iuliia Voroshylova ; Ondřej Tkáč; Lukáš Bučinský; Michal Malček;
PUBLISHED: 2025, SOURCE: International Journal of Hydrogen Energy, VOLUME: 191, PAGES: 152075
INDEXED IN: Scopus CrossRef
Scopus CrossRef8
TITLE: In Silico Approach for Antibacterial Discovery: PTML Modeling of Virtual Multi-Strain Inhibitors Against Staphylococcus aureus Full Text
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2025, SOURCE: PHARMACEUTICALS, VOLUME: 18, ISSUE: 2, PAGES: 196
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2025, SOURCE: PHARMACEUTICALS, VOLUME: 18, ISSUE: 2, PAGES: 196
9
TITLE: Influence of Deep Eutectic Solvent Composition on Micelle Properties: A Molecular Dynamics Study Full Text
AUTHORS: Voroshylova, Iuliia V. ; Ferreira, Elisabete S. C. ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: MOLECULES, VOLUME: 30, ISSUE: 3, PAGES: 574
AUTHORS: Voroshylova, Iuliia V. ; Ferreira, Elisabete S. C. ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: MOLECULES, VOLUME: 30, ISSUE: 3, PAGES: 574
10
TITLE: Institutional Echoes: the Laboratório Químico Municipal do Porto (1884-1907) as a Model for the Dynamics of Scientific Institutionalization
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2025, SOURCE: Substantia, VOLUME: 9, ISSUE: 1, PAGES: 103-126
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2025, SOURCE: Substantia, VOLUME: 9, ISSUE: 1, PAGES: 103-126
INDEXED IN: Scopus CrossRef
Scopus CrossRef11
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
12
TITLE: Machine Learning-Guided Prediction of Activation Energies for Catalyst Design in the Water Gas Shift Reaction
AUTHORS: Fajin, Jose L. C. ; Halder, Amit Kumar ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY C, VOLUME: 129, ISSUE: 11, PAGES: 5353-5360
AUTHORS: Fajin, Jose L. C. ; Halder, Amit Kumar ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY C, VOLUME: 129, ISSUE: 11, PAGES: 5353-5360
13
TITLE: meso-Dimethylaminonaphthyl-BODIPY Derivatives as Bioimaging Probes to Monitor Intracellular pH and Label Lysosomes and Lipid Droplets
AUTHORS: Goncalves, RaquelC. R.; Pinto, Sonia C. S.; Teixeira, Filipe ; Belmonte Reche, Efres; da Silva, Milene Costa; Gallo, Juan; Costa, Susana P. G.; Raposo, M. Manuela M.;
PUBLISHED: 2025, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B
AUTHORS: Goncalves, RaquelC. R.; Pinto, Sonia C. S.; Teixeira, Filipe ; Belmonte Reche, Efres; da Silva, Milene Costa; Gallo, Juan; Costa, Susana P. G.; Raposo, M. Manuela M.;
PUBLISHED: 2025, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B
14
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
15
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
16
TITLE: Optimising Materials Properties with Minimal Data: Lessons from Vanadium Catalyst Modelling
AUTHORS: José Ferraz-Caetano ; Filipe Teixeira ; Natália D S Cordeiro ;
PUBLISHED: 2025, SOURCE: Challenges and Advances in Computational Chemistry and Physics, VOLUME: 39, PAGES: 117-138
AUTHORS: José Ferraz-Caetano ; Filipe Teixeira ; Natália D S Cordeiro ;
PUBLISHED: 2025, SOURCE: Challenges and Advances in Computational Chemistry and Physics, VOLUME: 39, PAGES: 117-138
INDEXED IN: Scopus CrossRef
Scopus CrossRef17
TITLE: Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation Full Text
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: JOURNAL OF CHEMICAL INFORMATION AND MODELING, VOLUME: 65, ISSUE: 13, PAGES: 6757-6771
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: JOURNAL OF CHEMICAL INFORMATION AND MODELING, VOLUME: 65, ISSUE: 13, PAGES: 6757-6771
18
TITLE: Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2025, SOURCE: BMC CHEMISTRY, VOLUME: 19, ISSUE: 1
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2025, SOURCE: BMC CHEMISTRY, VOLUME: 19, ISSUE: 1
19
TITLE: Perturbation-Theory Machine Learning for Multi-Objective Antibacterial Discovery: Current Status and Future Perspectives
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2025, SOURCE: APPLIED SCIENCES-BASEL, VOLUME: 15, ISSUE: 3, PAGES: 1166
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2025, SOURCE: APPLIED SCIENCES-BASEL, VOLUME: 15, ISSUE: 3, PAGES: 1166
20
TITLE: Predicting mito-target interactions for per-and poly-fluoroalkyl compounds: Mapping mitochondrial toxicity on zebrafish voltage-dependent anion channel 2 Full Text
AUTHORS: Gonzalez Durruthy, Michael ; Halder, Amit K. ; Moura, Ana S. ; Cordeiro, Natalia D. S. ;
PUBLISHED: 2025, SOURCE: AQUATIC TOXICOLOGY, VOLUME: 281, PAGES: 107302
AUTHORS: Gonzalez Durruthy, Michael ; Halder, Amit K. ; Moura, Ana S. ; Cordeiro, Natalia D. S. ;
PUBLISHED: 2025, SOURCE: AQUATIC TOXICOLOGY, VOLUME: 281, PAGES: 107302
