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: 647
15 Team MembersFilters -> Year: 2025
61
TITLE: Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations
AUTHORS: Malaspina, Thaciana; V. Voroshylova, Iuliia ; Cordeiro, M. Natalia D. S. ; Fileti, Eudes Eterno;
PUBLISHED: 2023, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 390, PAGES: 122946
AUTHORS: Malaspina, Thaciana; V. Voroshylova, Iuliia ; Cordeiro, M. Natalia D. S. ; Fileti, Eudes Eterno;
PUBLISHED: 2023, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 390, PAGES: 122946
62
TITLE: Recent Advances in Computer Aided Drug Design
AUTHORS: Concu, Riccardo ; Gupta, Umesh; Goyal, Amit K.;
PUBLISHED: 2023, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 23, ISSUE: 1, PAGES: 30-30
AUTHORS: Concu, Riccardo ; Gupta, Umesh; Goyal, Amit K.;
PUBLISHED: 2023, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 23, ISSUE: 1, PAGES: 30-30
INDEXED IN: 
Scopus 
WOS
Scopus WOS63
TITLE: Revealing the binding dynamics between catanionic surfactants and lysozyme: A synergistic computational approach coupled with experimental validation Full Text
AUTHORS: Rial, Ramon; Gonzalez Durruthy, Michael ; Liu, Zhen; Reis, Rui L.; Ruso, Juan M.;
PUBLISHED: 2023, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 390
AUTHORS: Rial, Ramon; Gonzalez Durruthy, Michael ; Liu, Zhen; Reis, Rui L.; Ruso, Juan M.;
PUBLISHED: 2023, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 390
INDEXED IN: Scopus WOS
Scopus WOS64
TITLE: SMILES-Based Bioactivity Descriptors to Model the Anti-dengue Virus Activity: A Case Study
AUTHORS: Mitra, S; Nandi, S; Halder, AK ; Cordeiro, MNDS ;
PUBLISHED: 2023, SOURCE: Challenges and Advances in Computational Chemistry and Physics, VOLUME: 33, PAGES: 117-136
AUTHORS: Mitra, S; Nandi, S; Halder, AK ; Cordeiro, MNDS ;
PUBLISHED: 2023, SOURCE: Challenges and Advances in Computational Chemistry and Physics, VOLUME: 33, PAGES: 117-136
INDEXED IN: Scopus 
CrossRef
Scopus CrossRef65
TITLE: Systematic Development of Vanadium Catalysts for Sustainable Epoxidation of Small Alkenes and Allylic Alcohols Full Text
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe; Cordeiro, Maria Natalia Dias Soeiro ;
PUBLISHED: 2023, SOURCE: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, VOLUME: 24, ISSUE: 15, PAGES: 12299
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe; Cordeiro, Maria Natalia Dias Soeiro ;
PUBLISHED: 2023, SOURCE: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, VOLUME: 24, ISSUE: 15, PAGES: 12299
66
TITLE: The Artificial Intelligence Explanatory Trade-Off on the Logic of Discovery in Chemistry
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2023, SOURCE: PHILOSOPHIES, VOLUME: 8, ISSUE: 2, PAGES: 17
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2023, SOURCE: PHILOSOPHIES, VOLUME: 8, ISSUE: 2, PAGES: 17
67
TITLE: A Molecular Mechanics Energy Partitioning Software for Biomolecular Systems Full Text
AUTHORS: Fernandes, Henrique S.; Cerqueira, Nuno M. F. S. A.; Sérgio F. Sousa ; Melo, Andre ;
PUBLISHED: 2022, SOURCE: MOLECULES, VOLUME: 27, ISSUE: 17, PAGES: 5524
AUTHORS: Fernandes, Henrique S.; Cerqueira, Nuno M. F. S. A.; Sérgio F. Sousa ; Melo, Andre ;
PUBLISHED: 2022, SOURCE: MOLECULES, VOLUME: 27, ISSUE: 17, PAGES: 5524
68
TITLE: Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study
AUTHORS: Benkova, Zuzana; Cakanek, Peter; Cordeiro, Maria Natalia D. S. ;
PUBLISHED: 2022, SOURCE: NANOMATERIALS, VOLUME: 12, ISSUE: 21, PAGES: 3795
AUTHORS: Benkova, Zuzana; Cakanek, Peter; Cordeiro, Maria Natalia D. S. ;
PUBLISHED: 2022, SOURCE: NANOMATERIALS, VOLUME: 12, ISSUE: 21, PAGES: 3795
69
TITLE: Ammonium-, phosphonium- and sulfonium-based 2-cyanopyrrolidine ionic liquids for carbon dioxide fixation Full Text
AUTHORS: Chaban, Vitaly V.; Andreeva, Nadezhda A.; Voroshylova, Iuliia V. ;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 16, PAGES: 9659-9672
AUTHORS: Chaban, Vitaly V.; Andreeva, Nadezhda A.; Voroshylova, Iuliia V. ;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 16, PAGES: 9659-9672
70
TITLE: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers Full Text
AUTHORS: Ferro Costas, D; Cordeiro, MNDS ; Fernandez Ramos, A;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 5, PAGES: 3043-3058
AUTHORS: Ferro Costas, D; Cordeiro, MNDS ; Fernandez Ramos, A;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 5, PAGES: 3043-3058
71
TITLE: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers (vol 24, pg 3043, 2022) Full Text
AUTHORS: Ferro Costas, D; Cordeiro, MNDS ; Fernandez Ramos, A;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 7, PAGES: 4683-4683
AUTHORS: Ferro Costas, D; Cordeiro, MNDS ; Fernandez Ramos, A;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 7, PAGES: 4683-4683
INDEXED IN: WOS
WOS72
TITLE: caso da “salicilagem dos vinhos do Porto”. ecos de visão social, económica e científica das relações Portugal-Brasil (1885-1905)
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2022, SOURCE: Revista Brasileira de História da Ciência, VOLUME: 15, ISSUE: 1, PAGES: 108-119
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2022, SOURCE: Revista Brasileira de História da Ciência, VOLUME: 15, ISSUE: 1, PAGES: 108-119
73
TITLE: Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection Full Text
AUTHORS: Rebelo, Patricia; Pacheco, Joao G.; Voroshylova, Iuliia V. ; Seguro, Isabel; Cordeiro, Maria Natalia D. S. ; Delerue Matos, Cristina ;
PUBLISHED: 2022, SOURCE: MOLECULES, VOLUME: 27, ISSUE: 10, PAGES: 3315
AUTHORS: Rebelo, Patricia; Pacheco, Joao G.; Voroshylova, Iuliia V. ; Seguro, Isabel; Cordeiro, Maria Natalia D. S. ; Delerue Matos, Cristina ;
PUBLISHED: 2022, SOURCE: MOLECULES, VOLUME: 27, ISSUE: 10, PAGES: 3315
74
TITLE: Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers Full Text
AUTHORS: David Ferro-Costas; Natália N D S Cordeiro ; Antonio Fernández-Ramos;
PUBLISHED: 2022, SOURCE: Physical Chemistry Chemical Physics, VOLUME: 24, ISSUE: 7, PAGES: 4683-4683
AUTHORS: David Ferro-Costas; Natália N D S Cordeiro ; Antonio Fernández-Ramos;
PUBLISHED: 2022, SOURCE: Physical Chemistry Chemical Physics, VOLUME: 24, ISSUE: 7, PAGES: 4683-4683
INDEXED IN: CrossRef
CrossRef75
TITLE: Current Outlooks on Machine Learning Methods for the Development of Industrial Homogeneous Catalytic Systems
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2022, SOURCE: CURRENT ORGANOCATALYSIS, VOLUME: 9, ISSUE: 4, PAGES: 276-280
AUTHORS: José Ferraz-Caetano ;
PUBLISHED: 2022, SOURCE: CURRENT ORGANOCATALYSIS, VOLUME: 9, ISSUE: 4, PAGES: 276-280
76
TITLE: Double layer in ionic liquids: Temperature effect and bilayer model
AUTHORS: Ers, Heigo; Voroshylova, Iuliia ; Pikma, Piret; Ivanistsev, Vladislav B.;
PUBLISHED: 2022, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 363, PAGES: 119747
AUTHORS: Ers, Heigo; Voroshylova, Iuliia ; Pikma, Piret; Ivanistsev, Vladislav B.;
PUBLISHED: 2022, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 363, PAGES: 119747
77
TITLE: First multi-target QSAR model for predicting the cytotoxicity of acrylic acid-based dental monomers Full Text
AUTHORS: Halder, AK ; Delgado, AHS; Cordeiro, MNDS ;
PUBLISHED: 2022, SOURCE: DENTAL MATERIALS, VOLUME: 38, ISSUE: 2, PAGES: 333-346
AUTHORS: Halder, AK ; Delgado, AHS; Cordeiro, MNDS ;
PUBLISHED: 2022, SOURCE: DENTAL MATERIALS, VOLUME: 38, ISSUE: 2, PAGES: 333-346
78
TITLE: Identification of novel candidates for inhibition of LasR, a quorum-sensing receptor of multidrug resistant Pseudomonas aeruginosa, through a specialized multi-level in silico approach
AUTHORS: Magalhaes, RP; Vieira, TF; Melo, A ; Sérgio F. Sousa ;
PUBLISHED: 2022, SOURCE: MOLECULAR SYSTEMS DESIGN & ENGINEERING, VOLUME: 7, ISSUE: 5, PAGES: 434-446
AUTHORS: Magalhaes, RP; Vieira, TF; Melo, A ; Sérgio F. Sousa ;
PUBLISHED: 2022, SOURCE: MOLECULAR SYSTEMS DESIGN & ENGINEERING, VOLUME: 7, ISSUE: 5, PAGES: 434-446
79
TITLE: In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus Full Text
AUTHORS: Ghosh, Abhishek; Panda, Parthasarathi; Halder, Amit Kumar ; Cordeiro, Maria Natalia D. S. ;
PUBLISHED: 2022, SOURCE: FRONTIERS IN PHARMACOLOGY, VOLUME: 13
AUTHORS: Ghosh, Abhishek; Panda, Parthasarathi; Halder, Amit Kumar ; Cordeiro, Maria Natalia D. S. ;
PUBLISHED: 2022, SOURCE: FRONTIERS IN PHARMACOLOGY, VOLUME: 13
80
TITLE: Insights into the Mechanism of Methanol Steam Reforming for Hydrogen Production over Ni-Cu-Based Catalysts
AUTHORS: Fajin, JLC ; Cordeiro, MNDS ;
PUBLISHED: 2022, SOURCE: ACS CATALYSIS, VOLUME: 12, ISSUE: 1, PAGES: 512-526
AUTHORS: Fajin, JLC ; Cordeiro, MNDS ;
PUBLISHED: 2022, SOURCE: ACS CATALYSIS, VOLUME: 12, ISSUE: 1, PAGES: 512-526
