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
21
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
22
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
23
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 WOS24
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
25
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
CrossRef26
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
27
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
CrossRef28
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
29
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
30
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
31
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
32
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
33
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
34
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
35
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: 25, ISSUE: 18, PAGES: 2179-2195
AUTHORS: Kleandrova, Valeria V.; Dias Soeiro, Maria Natalia ; Speck Planche, Alejandro;
PUBLISHED: 2024, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 25, ISSUE: 18, PAGES: 2179-2195
36
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
37
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
38
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
39
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
40
TITLE: Renewable hydrogen production from biomass derivatives or water on trimetallic based catalysts Full Text
AUTHORS: Fajin, Jose L. C. ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2024, SOURCE: RENEWABLE & SUSTAINABLE ENERGY REVIEWS, VOLUME: 189, PAGES: 113909
AUTHORS: Fajin, Jose L. C. ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2024, SOURCE: RENEWABLE & SUSTAINABLE ENERGY REVIEWS, VOLUME: 189, PAGES: 113909
