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: 654
15 Team MembersFilters -> Year: 2026
21
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
22
TITLE: Nanotechnology for the therapeutic use of biologics to treat metabolic disorders
AUTHORS: Michael González Durruthy; Ana Moura; Soumya Mitra; Natália D S Cordeiro ; Amit Kumar Halder;
PUBLISHED: 2025, SOURCE: Nanobiomaterials and Nanomedicines for Metabolic Disorders, PAGES: 79-97
AUTHORS: Michael González Durruthy; Ana Moura; Soumya Mitra; Natália D S Cordeiro ; Amit Kumar Halder;
PUBLISHED: 2025, SOURCE: Nanobiomaterials and Nanomedicines for Metabolic Disorders, PAGES: 79-97
INDEXED IN: 
Scopus 
CrossRef
Scopus CrossRef23
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 CrossRef24
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
25
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
26
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
27
TITLE: Perturbation-Theory Machine Learning for Multi-Target Drug Discovery in Modern Anticancer Research Full Text
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2025, SOURCE: CURRENT ISSUES IN MOLECULAR BIOLOGY, VOLUME: 47, ISSUE: 5, PAGES: 301
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2025, SOURCE: CURRENT ISSUES IN MOLECULAR BIOLOGY, VOLUME: 47, ISSUE: 5, PAGES: 301
28
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
29
TITLE: Predicting the Aquatic Toxicity of Pharmaceutical and Personal Care Products: A Multitasking Modeling Approach
AUTHORS: Halder, Amit Kumar ; Pradhan, Tanushree; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: APPLIED SCIENCES-BASEL, VOLUME: 15, ISSUE: 3, PAGES: 1246
AUTHORS: Halder, Amit Kumar ; Pradhan, Tanushree; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: APPLIED SCIENCES-BASEL, VOLUME: 15, ISSUE: 3, PAGES: 1246
30
TITLE: Properties and interactions of magnetic ionic Liquids: Focus on greenhouse gas capture from MD simulations Full Text
AUTHORS: Figueiredo, Nadia M.; Voroshylova, Iuliia V. ; Ferreira, Elisabete S. C.; Fonseca, Andreia da Palma; Marques, Jorge M. C.; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: SEPARATION AND PURIFICATION TECHNOLOGY, VOLUME: 364, PAGES: 132329
AUTHORS: Figueiredo, Nadia M.; Voroshylova, Iuliia V. ; Ferreira, Elisabete S. C.; Fonseca, Andreia da Palma; Marques, Jorge M. C.; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: SEPARATION AND PURIFICATION TECHNOLOGY, VOLUME: 364, PAGES: 132329
31
TITLE: Structural insights into the interactions of repositioning and known drugs for Alzheimer's disease with hen egg white lysozyme by MM-GBSA
AUTHORS: Halder, Amit Kumar ; Mishra, Puja; Basak, Souvik; Roy, Debjani; Das, Anurag; Karmakar, Sucheta; Mondal, Ritam; Banerjee, Shrestha; De, Prakarsha; Chatterjee, Ankit; Mallick, Susmita; Hazra, Abhijit;
PUBLISHED: 2025, SOURCE: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, VOLUME: 43, ISSUE: 9, PAGES: 4629-4647
AUTHORS: Halder, Amit Kumar ; Mishra, Puja; Basak, Souvik; Roy, Debjani; Das, Anurag; Karmakar, Sucheta; Mondal, Ritam; Banerjee, Shrestha; De, Prakarsha; Chatterjee, Ankit; Mallick, Susmita; Hazra, Abhijit;
PUBLISHED: 2025, SOURCE: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, VOLUME: 43, ISSUE: 9, PAGES: 4629-4647
INDEXED IN: Scopus 
WOS
Scopus WOS32
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
33
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
CrossRef34
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
35
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
CrossRef36
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
37
TITLE: Development of 2D and 3D QSAR models of pyrazole derivatives as esterase inhibitors Full Text
AUTHORS: Mishra, Puja; Nandi, Sumit; Chatterjee, Ankit; Nayek, Tridib; Basak, Souvik; Halder, Amit Kumar ; Mukherjee, Arup;
PUBLISHED: 2024, SOURCE: JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, VOLUME: 89, ISSUE: 7-8, PAGES: 981-995
AUTHORS: Mishra, Puja; Nandi, Sumit; Chatterjee, Ankit; Nayek, Tridib; Basak, Souvik; Halder, Amit Kumar ; Mukherjee, Arup;
PUBLISHED: 2024, SOURCE: JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, VOLUME: 89, ISSUE: 7-8, PAGES: 981-995
38
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
39
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, VOLUME: 34, ISSUE: 5, PAGES: 1495-1506
AUTHORS: Muellerova, Simona; Malcek, Michal; Bucinsky, Lukas; Cordeiro, Maria Natalia Dias Soeiro ;
PUBLISHED: 2024, SOURCE: CARBON LETTERS, VOLUME: 34, ISSUE: 5, PAGES: 1495-1506
40
TITLE: Finding structural requirements of structurally diverse α-glucosidase and α-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analyses
AUTHORS: Soumya Mitra; Subhadas Chatterjee; Shobhan Bose; Parthasarathi Panda; Souvik Basak; Nilanjan Ghosh; Subhash C Mandal; Saroj Singhmura; Amit Kumar Halder ;
PUBLISHED: 2024, SOURCE: Journal of Molecular Graphics and Modelling, VOLUME: 126, PAGES: 108640
AUTHORS: Soumya Mitra; Subhadas Chatterjee; Shobhan Bose; Parthasarathi Panda; Souvik Basak; Nilanjan Ghosh; Subhash C Mandal; Saroj Singhmura; Amit Kumar Halder ;
PUBLISHED: 2024, SOURCE: Journal of Molecular Graphics and Modelling, VOLUME: 126, PAGES: 108640
