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: 643
15 Team MembersFilters -> Year: 2025
621
TITLE: Simulation of liquid/liquid interfaces and ion transfer.
AUTHORS: Gomes, JANF ; Fernandes, PA ; Natalia, M ; Cordeiro, DS;
PUBLISHED: 2000, SOURCE: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, VOLUME: 220
AUTHORS: Gomes, JANF ; Fernandes, PA ; Natalia, M ; Cordeiro, DS;
PUBLISHED: 2000, SOURCE: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, VOLUME: 220
INDEXED IN: 
WOS
WOS622
TITLE: A new partitioning scheme for molecular interacting systems within a multiconfigurational or monoconfigurational Hartree-Fock formalism Full Text
AUTHORS: Melo, A ; Ramos, MJ ;
PUBLISHED: 1999, SOURCE: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOLUME: 72, ISSUE: 3, PAGES: 157-176
AUTHORS: Melo, A ; Ramos, MJ ;
PUBLISHED: 1999, SOURCE: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOLUME: 72, ISSUE: 3, PAGES: 157-176
623
TITLE: Influence of interionic separation in electron transfer reactions Full Text
AUTHORS: Carvalho, AP ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1999, SOURCE: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, VOLUME: 488, ISSUE: 1-3, PAGES: 169-178
AUTHORS: Carvalho, AP ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1999, SOURCE: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, VOLUME: 488, ISSUE: 1-3, PAGES: 169-178
624
TITLE: Modeling enzyme-inhibitor interactions in serine proteases Full Text
AUTHORS: Ramos, MJ ; Melo, A ; Henriques, ES; Gomes, JANF ; Reuter, N; Maigret, B; Floriano, WB; Nascimento, MAC;
PUBLISHED: 1999, SOURCE: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOLUME: 74, ISSUE: 3, PAGES: 299-314
AUTHORS: Ramos, MJ ; Melo, A ; Henriques, ES; Gomes, JANF ; Reuter, N; Maigret, B; Floriano, WB; Nascimento, MAC;
PUBLISHED: 1999, SOURCE: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOLUME: 74, ISSUE: 3, PAGES: 299-314
625
TITLE: Molecular dynamics simulation of liquid 2-heptanone, pure and saturated with water
AUTHORS: Fernandes, PA ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1999, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 103, ISSUE: 7, PAGES: 1176-1184
AUTHORS: Fernandes, PA ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1999, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 103, ISSUE: 7, PAGES: 1176-1184
626
TITLE: Molecular dynamics simulation of the water/1,2-dichloroethane interface Full Text
AUTHORS: Fernandes, PA ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1999, SOURCE: 2nd European Conference on Computational Chemistry (EUCO-CC2) in JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, VOLUME: 463, ISSUE: 1-2, PAGES: 151-156
AUTHORS: Fernandes, PA ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1999, SOURCE: 2nd European Conference on Computational Chemistry (EUCO-CC2) in JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, VOLUME: 463, ISSUE: 1-2, PAGES: 151-156
627
TITLE: Molecular dynamics simulation of the water/2-heptanone liquid-liquid interface
AUTHORS: Fernandes, PA ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1999, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 103, ISSUE: 30, PAGES: 6290-6299
AUTHORS: Fernandes, PA ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1999, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 103, ISSUE: 30, PAGES: 6290-6299
628
TITLE: Molecular dynamics study of the transfer of iodide across two liquid/liquid interfaces
AUTHORS: Fernandes, PA ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1999, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 103, ISSUE: 42, PAGES: 8930-8939
AUTHORS: Fernandes, PA ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1999, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 103, ISSUE: 42, PAGES: 8930-8939
629
TITLE: Quantum and simulation studies of X-(H2O)(n) systems Full Text
AUTHORS: Ignaczak, A; Gomes, JANF ; Cordeiro, MNDS ;
PUBLISHED: 1999, SOURCE: Portucalensis Conference on Electrified Interfaces in ELECTROCHIMICA ACTA, VOLUME: 45, ISSUE: 4-5, PAGES: 659-673
AUTHORS: Ignaczak, A; Gomes, JANF ; Cordeiro, MNDS ;
PUBLISHED: 1999, SOURCE: Portucalensis Conference on Electrified Interfaces in ELECTROCHIMICA ACTA, VOLUME: 45, ISSUE: 4-5, PAGES: 659-673
630
TITLE: Theoretical study of arginine-carboxylate interactions Full Text
AUTHORS: Melo, A ; Ramos, MJ ; Floriano, WB; Gomes, JANF ; Leao, JFR; Magalhaes, AL ; Maigret, B; Nascimento, MC; Reuter, N;
PUBLISHED: 1999, SOURCE: 2nd European Conference on Computational Chemistry (EUCO-CC2) in JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, VOLUME: 463, ISSUE: 1-2, PAGES: 81-90
AUTHORS: Melo, A ; Ramos, MJ ; Floriano, WB; Gomes, JANF ; Leao, JFR; Magalhaes, AL ; Maigret, B; Nascimento, MC; Reuter, N;
PUBLISHED: 1999, SOURCE: 2nd European Conference on Computational Chemistry (EUCO-CC2) in JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, VOLUME: 463, ISSUE: 1-2, PAGES: 81-90
631
TITLE: The nature of trypsin-pancreatic trypsin inhibitor binding: Free energy calculation of Tys(39)->Phe(39) mutation in trypsin Full Text
AUTHORS: Melo, A ; Ramos, MJ ;
PUBLISHED: 1997, SOURCE: JOURNAL OF PEPTIDE RESEARCH, VOLUME: 50, ISSUE: 5, PAGES: 382-387
AUTHORS: Melo, A ; Ramos, MJ ;
PUBLISHED: 1997, SOURCE: JOURNAL OF PEPTIDE RESEARCH, VOLUME: 50, ISSUE: 5, PAGES: 382-387
INDEXED IN: 
Scopus WOS
Scopus WOS632
TITLE: Simulation of the electron transfer process Cu2++Cu+reversible arrow Cu++Cu2+ in aqueous solution Full Text
AUTHORS: Carvalho, AJP ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1996, SOURCE: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, VOLUME: 371, ISSUE: 1-3 SPEC. ISS., PAGES: 185-190
AUTHORS: Carvalho, AJP ; Cordeiro, MNDS ; Gomes, JANF ;
PUBLISHED: 1996, SOURCE: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, VOLUME: 371, ISSUE: 1-3 SPEC. ISS., PAGES: 185-190
634
TITLE: LIGHT-METAL IONS IN WATER - QUANTAL AND CLASSICAL SIMULATIONS FOR LI7+ Full Text
AUTHORS: Ramalho, JPP ; Natalia, M ; Cordeiro, DS; Gomes, JANF ;
PUBLISHED: 1994, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 60, ISSUE: 1-3, PAGES: 237-249
AUTHORS: Ramalho, JPP ; Natalia, M ; Cordeiro, DS; Gomes, JANF ;
PUBLISHED: 1994, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 60, ISSUE: 1-3, PAGES: 237-249
635
TITLE: Ab initiocopper-water interaction potential for the simulation of aqueous solutions
AUTHORS: Natália D.S D Cordeiro ; José A.N.F Gomes;
PUBLISHED: 1993, SOURCE: Journal of Computational Chemistry, VOLUME: 14, ISSUE: 6, PAGES: 629-638
AUTHORS: Natália D.S D Cordeiro ; José A.N.F Gomes;
PUBLISHED: 1993, SOURCE: Journal of Computational Chemistry, VOLUME: 14, ISSUE: 6, PAGES: 629-638
636
TITLE: ABINITIO COPPER WATER INTERACTION POTENTIAL FOR THE SIMULATION OF AQUEOUS-SOLUTIONS
AUTHORS: CORDEIRO, MNDS ; GOMES, JANF ;
PUBLISHED: 1993, SOURCE: JOURNAL OF COMPUTATIONAL CHEMISTRY, VOLUME: 14, ISSUE: 6, PAGES: 629-638
AUTHORS: CORDEIRO, MNDS ; GOMES, JANF ;
PUBLISHED: 1993, SOURCE: JOURNAL OF COMPUTATIONAL CHEMISTRY, VOLUME: 14, ISSUE: 6, PAGES: 629-638
INDEXED IN: Scopus WOS
Scopus WOS637
TITLE: SIMULATION OF WATER SOLUTIONS OF NI2+ AT INFINITE DILUTION Full Text
AUTHORS: CORDEIRO, MNDS ; IGNACZAK, A; GOMES, JANF ;
PUBLISHED: 1993, SOURCE: CHEMICAL PHYSICS, VOLUME: 176, ISSUE: 1, PAGES: 97-108
AUTHORS: CORDEIRO, MNDS ; IGNACZAK, A; GOMES, JANF ;
PUBLISHED: 1993, SOURCE: CHEMICAL PHYSICS, VOLUME: 176, ISSUE: 1, PAGES: 97-108
INDEXED IN: Scopus WOS
Scopus WOS638
TITLE: Simulation of water solutions of Ni2+ at infinite dilution Full Text
AUTHORS: Natália, M ; D.S Cordeiro; Anna Ignaczak; José A.N.F Gomes;
PUBLISHED: 1993, SOURCE: Chemical Physics, VOLUME: 176, ISSUE: 1, PAGES: 97-108
AUTHORS: Natália, M ; D.S Cordeiro; Anna Ignaczak; José A.N.F Gomes;
PUBLISHED: 1993, SOURCE: Chemical Physics, VOLUME: 176, ISSUE: 1, PAGES: 97-108
639
TITLE: THEORETICAL-STUDY OF IONIZATION-POTENTIALS IN MONOSUBSTITUTED BENZENES
AUTHORS: MELO, A ; GOMES, JANF ;
PUBLISHED: 1993, SOURCE: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOLUME: 46, ISSUE: 5, PAGES: 651-669
AUTHORS: MELO, A ; GOMES, JANF ;
PUBLISHED: 1993, SOURCE: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOLUME: 46, ISSUE: 5, PAGES: 651-669
640
TITLE: ANALYSIS OF THE INTERACTION ENERGY IN THE CU+-H2O AND CL--H2O SYSTEMS, WITH CP CORRECTIONS TO THE BSSE OF THE SEPARATE TERMS, AND MC SIMULATIONS OF THE AQUEOUS SYSTEMS WITH AND WITHOUT CP CORRECTIONS Full Text
AUTHORS: Natalia, M ; Cordeiro, DS; Cammi, R; Gomes, JANF ; Tomasi, J;
PUBLISHED: 1992, SOURCE: THEORETICA CHIMICA ACTA, VOLUME: 82, ISSUE: 3-4, PAGES: 165-187
AUTHORS: Natalia, M ; Cordeiro, DS; Cammi, R; Gomes, JANF ; Tomasi, J;
PUBLISHED: 1992, SOURCE: THEORETICA CHIMICA ACTA, VOLUME: 82, ISSUE: 3-4, PAGES: 165-187
