Publications
For reprints, please send an email to rguedes@ff.ulisboa.pt
2021
2020
Adeoye, O., Conceição, J., Serra, P. A., Bento da Silva, A., Duarte, N., Guedes, R. C., Corvo, M. C., Ricardo, A. A., Jicsinszky, L., Casimiro, T., Cabral-Marques. H. “Cyclodextrin solubilization and complexation of antiretroviral drug lopinavir: In silico prediction; effects of derivatization, molar ratio and preparation method”, Carbohydrate Polymers, 227, 2020, 115287.
2019
Acúrcio, R. C., Leonardo-Sousa, C., García-Sosa, A. T., Salvador, J. A., Florindo, H.F., Guedes, R. C., “Structural insights and binding analysis for determining the molecular bases for programmed cell death protein ligand-1 inhibition”, MedChemComm, 2019, 10,1810-1818. 10.1039/C9MD00326F.
Proença, S., Antunes, B.,Guedes, R. C., Ramilo-Gomes, F., Cabral, M. F., Costa, J., Fernandes, A. S., Castro, M., Oliveira, N. G., Miranda, J. P., “Pyridine-Containing Macrocycles Display MMP2/9 Inhibitory Activity and Distinct Effects on Migration and Invasion of 2D and 3D Breast Cancer Models”, Int. J. Mol. Sci. 2019, 20, 5109. 10.3390/ijms20205109.
Ribeiro, N., Galvão, A. M., Gomes, C. S. B., Ramos, H., Pinheiro, R., Saraiva, L., Ntungwe, E., Isca,V., Rijo, P., Cavaco, I., Ramilo-Gomes, F.,Guedes, R. C., Pessoa, J. C., Correia, I., “Naphthoylhydrazones: coordination to metal ions and biological screening”, New J. Chem., 2019, accepted, 10.1039/C9NJ01816F.
Domingos, S., Duarte, T., Saraiva, L., Guedes, R. C., Moreira, R., “Targeting leucine-rich repeat kinase 2 (LRRK2) for the treatment of Parkinson's disease”, Future Med Chem, 2019, 15, 1953-1977. doi: 10.4155/fmc-2018-0484.
Acúrcio, R. C., Scomparin, A., Satchi-Fainaro, R., Florindo, H. F., Guedes, R. C., “Computer-aided drug design in new druggable targets for the next generation of immune-oncology therapies”, Wiley Interdisciplinary Reviews: Computational Molecular Science, 2019, 9, e1397. 10.1002/wcms.1397
Trigueiro-Louro, J. M.,Correia, V., Santos, L. A., Guedes, R. C., Brito, R. M. M., Rebelo-de-Andrade, H., “To hit or not to hit: Large-scale sequence analysis and structure characterization of influenza A NS1 unlocks new antiviral target potential”, Virology, 2019, 535, 297-307. 10.1016/j.virol.2019.04.009
Garcia, S. N., Guedes, R. C., Marques, M. M., “Unlocking the potential of HK2 in cancer metabolism and therapeutics”, Current Medicinal Chemistry, 2019, 26:1; 10.2174/0929867326666181213092652
Bacalhau, P., Fernandes, L., Martins, M. R., Candeias, F., Carreiro, E. P., López, O., Caldeira, A. T., Totobenazara, J., Guedes, R. C., Burke, A. J., “In silico, NMR and pharmacological evaluation of an hydroxyoxindole cholinesterase inhibitor”, Bioorg. Med. Chem, 2019, 27, 354-363; DOI:10.1016/j.bmc.2018.12.007
Serra, P., Martins, A., Taveira, N., Guedes, R. C., “Structural elucidation and molecular dynamics study targeting the viral surface glycoproteins against HIV-2 infection”, Annals of Medicine, 2019, 51, S151-S151. DOI: 10.1080/07853890.2018.1561994 (Meeting Abstract)
2018
Guedes R. C., Rodrigues, T., “Drug target prediction using chem- and bioinformatics”, Physical Sciences Reviews, 2018, 3, 12.
Acúrcio, R. C., Scomparin, A., Conniot, J., Salvador, J. A. R., Satchi-Fainaro, R., Florindo, H. F., Guedes, R. C., “Structure–Function Analysis of Immune Checkpoint Receptors to Guide Emerging Anticancer Immunotherapy”, J. Med. Chem., 2018, 61, 24, 10957-10975.
Oliveira, S. R., Dionísio, P. A., Brito, H., Franco, L., Rodrigues, C. A. B., Guedes, R. C., Afonso, C. A. M., Amaral, J. D., Rodrigues, C. M. P., “Phenotypic screening identifies a new oxazolone inhibitor of necroptosis and neuroinflammation”, Cell Death Discov., 2018, 4:65.
Roman, B.I, Guedes, R. C., Stevens, C. V., García-Sosa, A. T.,“Recovering actives in multitarget and multi-antitarget design of analogs of the myosin II inhibitor blebbistatin”, Front Chem., 2018, 6, 178.
Yosipof, A., Guedes, R. C., García-Sosa, A. T., “Data Mining and Machine Learning Models for Predicting Drug Likeness and their Disease or Organ Category”, Front Chem, 2018, 6, 162. doi:10.3389/fchem.2018.00162
António, J. P. M., Goncalves, L. M., Guedes, R. C., Moreira, R., Góis, P. M.P., "Diazaborines as New Inhibitors of Serine Proteases", ACS Omega, 2018, 3, 7418-7423. DOI: 10.1021/acsomega.8b00702
Victor, B. L., Fernandes, P. M. P., Guedes, R. A., Guedes, R. C., “Characterization of the membrane permeability of different proteasome inhibitors using molecular dynamics methods”. In Proceedings of the MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition, January 2018; Sciforum Electronic Conference Series, Vol. 3, 2018; doi:10.3390/mol2net-03-05112.
2017 (Sabatical Leave)
Fernandes, P. M. P., Victor, B. L., Guedes, R. C., “Mapping the conformational and structural regulators involved in the inhibition of the human 20S proteasome inhibitors”. In Proceedings of the MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition, December 2017; Sciforum Electronic Conference Series, Vol. 3, 2017; doi:10.3390/mol2net-03-05106.
Serra, P., Martins, A., Taveira, N., Guedes, R. C. “Computational Approach to Structural and conformational characterization of Viral Surface Glycoproteins of HIV-2”, proceedings 2017, 1, 228; doi:10.3390/proceedings1060228
2016
Bonito, C. A., Nunes, J., Leandro, J., Louro, F., Leandro, P., Ventura, F. V., Guedes, R. C., “Unveiling the Pathogenic Molecular Mechanisms of the Most Common Variant (p.K329E) in Medium-Chain Acyl-CoA Dehydrogenase Deficiency by in Vitro and in Silico Approaches”, Biochemistry, 2016, 55, 7086–7098. DOI: 10.1021/acs.biochem.6b00759
Bonito, C. A., Leandro, P., Ventura, F. V., Guedes, R. C., “Insights into Medium-chain Acyl-CoA Dehydrogenase Structure by Molecular Dynamics Simulations”, Chemical Biology & Drug Design, 2016, 88, 281–292, doi:10.1111/cbdd.12755
Carrasco, M. P., Machado, M., Gonçalves, L., Sharma, M., Gut, V., Lukens, A. K., Wirth, D. F., André, V., Duarte, M. T. , dos Santos, D. J. V. A. , Guedes, R. C., Rosenthal, P. J., Mazitschek, R., Prudêncio, M., R. Moreira, R., “Probing the azaaurone scaffold against the hepatic and erythrocytic stages of malaria parasites”, ChemMedChem, 2016, 11, 2194-2204. DOI: 10.1002/cmdc.201600327.
Carvalho, A. N., Marques, C., Guedes, R. C, Castro-Caldas, M., Rodrigues, E., Van Horssen, J., Gama, M. J., “S-Glutathionylation of Keap1: a new role for glutathione S-transferase pi in neuronal protection” FEBS Lett., 2016, 590(10), 1455-1466, doi:10.1002/1873-3468.12177
Guedes, R.A., Serra, P., Salvador, J. A. R., Guedes, R. C., “Computational Approaches for the Discovery of Human Proteasome Inhibitors: An Overview”, 2016, Molecules, 21, 927. doi:10.3390/molecules21070927
Guerreiro, P. S., Estácio,S. G., Antunes, F., Fernandes, A. S., Pinheiro, P. F., Costa, J. G., Castro, M., Miranda, J. P., Guedes, R. C., & Oliveira, N. G. (2016). Structure-based virtual screening towards the discovery of novel inhibitors of the DNA repair activity of the human apurinic/apyrimidinic endonuclease 1 Chemical Biology & Drug Design; Accepted manuscript online: 23 JUL 2016, doi:10.1111/cbdd.12826
Ruivo, E. F. P., Gonçalves, L. M., Carvalho, L. A. R., Guedes, R. C., Hofbauer, S., Brito, J. A., Archer, M., Moreira, R., & Lucas, S. D. (2016). Clickable 4-Oxo-b-lactam-Based Selective Probing for Human Neutrophil Elastase Related Proteomes ChemMedChem Accepted manuscript. doi:10.1002/cmdc.201600258
2015
Areias, L. R. P., Ruivo, E. F. P., Goncalves, L. M., Duarte, M. T., Andre, V., Moreira, R., Lucas, S. D., & Guedes, R. C., (2015). A unified approach toward the rational design of selective low nanomolar human neutrophil elastase inhibitors RSC Adv., 64 (5), 51717-51721. doi: 10.1039/C5RA07783D
Lucas, S. D., Carrasco, M. P., Goncalves, L. M., Moreira, R., & Guedes, R. C. (2015). Discovery of C-shaped aurone human neutrophil elastase inhibitors, MEDCHEMCOMM, 6, 1508-1512; doi: 10.1039/c5md00164a
Matos, A. C., Ribeiro, I. A. C.; Guedes, R. C., Pinto, R., Vaz, M. A., Goncalves, L. M., Almeida, A. J., Bettencourt, A. F. 2015 “Key-properties outlook of a levofloxacin-loaded acrylic bone cement with improved antibiotic delivery” International Journal of Pharmaceutics, 485, 317-328; doi: 10.1016/j.ijpharm.2015.03.035
2014
Carrasco, M. P., Newton, A. S., Gonçalves, L., Góis, A., Machado, M., Gut, J., … Moreira, R. (2014). Probing the aurone scaffold against Plasmodium falciparum: Design, synthesis and antimalarial activity. European Journal of Medicinal Chemistry, 80, 523–534. doi:10.1016/j.ejmech.2014.04.076
Madeira, P. J. A., Sitoe, A. R. F., Gonçalves, D., Rodrigues, T., Guedes, R. C., Lopes, F., … Bronze, M. R. (2014). Antiplasmodial Drugs in the Gas Phase: A CID and DFT Study of Quinolon-4(1H)-Imine Derivatives. Journal of The American Society for Mass Spectrometry, 25(9), 1650–1661. doi:10.1007/s13361-014-0940-x
Oliveira, R., Guedes, R., Meireles, P., Albuquerque, I., Gonçalves, L., Pires, E., et al. (2014). Tetraoxane-Pyrimidine Nitrile Hybrids as Dual Stage Antimalarials. J. Med. Chem., 57, 4916–4923
2013
Lucas, S. D., Gonçalves, L., Afonso, L., Correia, H., Da Costa, E., Guedes, R., Moreira, R., Guedes, R. C., "Optimization of O3-Acyl Kojic Acid Derivatives as Potent and Selective Human Neutrophil Elastase Inhibitors", Journal of Medicinal Chemistry, accepted.
Mugumbate, G., Newton, A. S., Rosenthal, P. J., Gut, J., Moreira, R., Chibale, K. and Guedes, R. C. “Novel anti-Plasmodial leads identified by virtual screening of the ZINC database”, Journal of Computer-Aided Molecular Design, accepted.
Rodrigues, T., Ressurreição, A. S., da Cruz, F. P., Albuquerque, I. S., Gut, J., Carrasco, M. P., Gonçalves, D., Guedes, R. C., dos Santos, D. J. V. A., Mota, M. M., Rosenthal, P. J., Moreira, R., Prudêncio, M., Lopes, F., "Flavones as isosteres of 4(1H)-quinolones: discovery of ligand efficient and dual stage antimalarial lead compounds", in press, European Journal of Medicinal Chemistry, http://dx.doi.org/10.1016/j.ejmech.2013.09.008.
Oliveira, R., Newton, A. S., Guedes, R. C., Miranda, D., Amewu, R. K., Srivastava, A., Gut, J., Rosenthal, P. J., O’Neill, P. M., Ward, S. A., Lopes, F., Moreira, R. “An Endoperoxide-Based Hybrid Approach to Deliver Falcipain Inhibitors Inside Malaria Parasites”, ChemMedChem., 2013 Sep;8(9):1528-36.
Montalbano F., P.M.S.D. Cal, Alexandra M., Gonçalves L.M., Lucas S.D., Guedes, R.C., Veiros L. F., Moreira R,, Gois P.M. P. (2013) “Discovery of New Heterocycles with Activity against Human Neutrophile Elastase Based On A Boron Promoted One-Pot Assembly Reaction”, Org. Biomol. Chem., 2013, 11, 4465-4472.
Guerreiro, L. R., Carreiro,, E. P., Fernandes, L, Cardote, T. A. F., Moreira, R., Caldeira,,A. T., Guedes, R. C., Burke, A. J. “5-membered iminocyclitol alpha-glucosidase inhibitors: synthetic, biological screening and in silico studies”, Bioorg. Med Chem., 2013, 21, 1911-1917.
Lucas, S. D., Costa, E, Guedes, R. C., Moreira, R., “Targeting COPD: Advances on low-molecular-weight inhibitors of human neutrophil elastase.” Med Res Rev., 2013 Jun;33 Suppl 1:E73-101. doi: 10.1002/med.20247. Epub 2011 Jun 16. IF= 10.7;
2012
Lucas, S. D., Gonçalves, L. M., Cardote, T. A. F., Correia, H. F., Moreira, R., Guedes, R. C, "Structure Based Virtual Screening for Discovery of Novel Human Neutrophil Elastase Inhibitors", Med. Chem. Commun., 2012, 3, 1299-1304
Santana, A. B., Lucas, S. D., Gonçalves, L. M., Correia, H. F., Cardote, T. A. F., Guedes, R. C., Iley, J., Moreira, R. "N-Acyl and N-sulfonyloxazolidine-2,4-diones are pseudo-irreversible inhibitors of elastase", Bioorg. Med. Chem. Lett., 2012, 22, 3393-7.
2011
Rodrigues, T., Gut, J., Rosenthal, P. J., O’Neill, P. M., Biagini, G. A., Moreira, R., Lopes, F., dos Santos, D. J. V. A., Guedes, R. C., “Identification of new antimalarial leads by use of virtual screening against cytochrome bc1”, Bioorg. Med. Chem., 2011, 19, 6302-6308. IF= 3.0; C=1; DOI: 10.1016/j.bmc.2011.09.004.
Estácio, S. G., Moreira, R., Guedes, R. C., “Characterizing the dynamics and ligand-specific interactions in the human leukocyte elastase through molecular dynamics simulations”, J. Chem. Inf. Mod., 2011, 51, 1690-1702. IF= 3.8; C=0; DOI:10.1021/ci200076k.
Ferreira, R.J., dos Santos, D. J. V. A., Ferreira, M. J. U., Guedes, R., C., “Toward a Better Pharmacophore Description of P-Glycoprotein Modulators, Based on Macrocyclic Diterpenes from Euphorbia Species” J. Chem. Inf. Mod., 2011, 51, 1315-13124. IF= 3.8; C=0; DOI: 10.1021/ci200145p.
Ascenso, A., Guedes, R., Bernardino, R., Diogo, H., Carvalho, F. A., Santos, N. C., Silva, A. M., Marques, H. C., “Complexation and Full Characterization of the Tretinoin and Dimethyl-beta eta-Cyclodextrin Complex”, AAPS PHARMSCITECH, 2011, 12, 553-563, DOI: 10.1208/s12249-011-9612-3.
Rodrigues, T., dos Santos, D. J. V. A., Moreira, R., Lopes, F., Guedes, R. C., “A quantum mechanical study of novel potential inhibitors of cytochrome bc1 as antimalarial compounds”, Int J Quantum Chem, 2011, 111, 1196-1207. IF= 1.3; C=1; DOI: 10.1002/qua.22741.
Kumar, S. P., Gut, J., Guedes, R. C., Rosenthal, P. J., Santos, M. M. M., Moreira, R., “Design, synthesis and evaluation of 3-methylene-substituted indolinones as antimalarials”, European Journal of Medicinal Chemistry, 2011, 46, 927-933. IF= 3.2; C=1; DOI: 10.1016/j.ejmech.2011.01.008.
Lavrado, J., Cabal, G. G., Prudêncio, M., Mota, M. M., Gut, J., Rosenthal, P. J., Diaz, C., Guedes, R. C., dos Santos, D. J. V. A., Bichenkova, E., Douglas, K. T., Moreira, R., Paulo, A., “Incorporation of Basic Side Chains into Cryptolepine Scaffold: Structure-Antimalarial Activity Relationships and Mechanistic Studies”, J. Med. Chem., 2011, 54, 734-750. IF= 5.2; C=0; DOI: 10.1021/jm101383f.
dos Santos, D. J. V. A., Saenz-Mendez, P., Eriksson, L. A., Guedes, R. C., “Properties and behaviour of tetracyclic allopsoralen derivatives inside a DPPC lipid bilayer model”, PhysChemChemPhys, 2011, 13, 10174-10182. IF= 3.5; C=0; DOI: 10.1039/c0cp02245d.
2010
Gibbons, P., Verissimo, E., Araujo, N., Barton, V., Nixon, G. L., Amewu, R. K., Chadwick, J., Stocks, P. A., Biagini, G. A., Srivastava, A., Rosenthal, P. J., Gut, J., Guedes, R. C., Moreira, R., Sharma, R., Berry, N., Cristiano, M. L. S., Shone, A. E., Ward, S. A., O’Neill, P. M., "Endoperoxide Carbonyl Falcipain 2/3 Inhibitor Hybrids: Toward Combination Chemotherapy of Malaria through a Single Chemical Entity", J. Med. Chem., 2010, 53, 8202-8206.
Mulchande, J., Oliveira, R., Carrasco, M., Gouveia, L., Guedes, R. C., Iley, J., Moreira, R., 4-Oxo-beta-lactams (Azetidine-2,4-diones) Are Potent and Selective Inhibitors of Human Leukocyte Elastase, J. Med. Chem., 2010, 53, 241-253
Newton, A. S., Gloria, P. M. C., Goncalves, L. M., dos Santos, D. J. V. A., Moreira, R., Guedes, R. C., Santos, M. M. M., Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure-activity study, Eur. J. Med. Chem., 45, 3858-3863.
2009
Eriksson, E., dos Santos, D., Guedes, R. C., Eriksson, L., "Properties and permeability of hypericin and brominated hypericin in lipid membranes.", J. Chem. Theor. Comp., 2009, 5, 3139-3149.
Rodrigues, T., Guedes, R. C., dos Santos, D. J. V. A., Carrasco, M., Gut, J., Rosenthal, P. J., Moreira R., Lopes, F., "Design, synthesis and structure–activity-relationships of (1H-pyridin-4-ylidene)amines as potential antimalarials", Bioorg. Med. Chem. Lett., 2009, 19, 3476-3480.
2008
Rodrigues, T., Moreira, R., Guedes, R. C., Iley, J., Lopes, F., “Unanticipated Acyloxymethylation of Sumatriptan Indole Nitrogen Atom and its Implications in Prodrug Design”, Archiv der Pharmazie, 2008, 341, 344-350). IF= ; C=0.
Mulchande, J., Guedes, R. C., Tsang, W.-Y., Page, M. I., Moreira, R., Iley, J., “Azetidine-2,4-diones (4-oxo-b-lactams) as scaffolds for designing elastase inhibitors”, J. Med. Chem., 2008, 51, 1783-1790. IF= 4.9; C=0.
Eriksson, E. S. E., Guedes, R. C., Eriksson, L. A., “Redox and debromination reactions of brominated hypericin”, International Journal of Quantum Chemistry, 2008, 108, 1921-1929. IF= 1.4; C=0.
dos Santos, D. J. V. A., Newton, A. S., Bernardino, R., Guedes, R. C., “Substituent effects on O-H and S-H bond dissociation enthalpies of disubstituted phenols and thiophenols”, International Journal of Quantum Chemistry, 2008, 108, 754-761. IF= 1.4; C=0.
2007
Saenz-Méndez, P., Guedes, R. C., dos Santos, D. J. V. A., Eriksson, L. A., “Theoretical Study of Sequence Selectivity and Preferred Binding Mode of Psoralen with DNA”, Research Letters in Physical Chemistry, Volume 2007, 2007, Article ID 60623, 5 pages. IF= NJ; C=0.
Guedes, R. C., Eriksson, L. A., “Photophysics, photochemistry, and reactivity:Molecular aspects of perylenequinone reactions”, Photochem Photobiol Sci., 2007, 10, 1089-1096. IF= 2.2 ; C=O.
Valente, C., Moreira, R., Guedes, R. C., Iley, J., Jaffar, M., Douglas, K. T., “The 1,4-Naphthoquinone Scaffold in the Design of Cysteine Protease Inhibitors”, Bioorg. Med. Chem., 2007, 15, 5340-5350. IF= 2.7 ; C=1.
Saenz-Mendez, P., Guedes, R. C., Santos, D. J. V., Eriksson, L. A., “Theoretical prediction of binding modes and hot sequences for allopsoralen-DNA interaction”, Chem. Phys. Lett., 2007, 450, 127-131. IF= 2.2 ; C=0.
Fernandes, A. S., Gaspar, J., Cabral, M. F., Caneiras, C., Guedes, R., Rueff, J., Castro, M., Costa, J., Oliveira, N. G., “Macrocyclic copper(II) complexes: Superoxide scavenging activity, structural studies and cytotoxicity
evaluation”, J. Inorg. Biochem., 2007, 101, 849-858. IF= 1.4; C=0.
2006
Iley, J., Moreira, R., Martins, L., Guedes, R. C., Soares, C., “The Bsmoc group as a novel scaffold for the design of irreversible inhibitors of cysteine proteases”, Bioorg. Med. Chem. Lett., 2006, 16, 2738-2741. IF= 2.5; C=3.
Valente, C., Moreira, R., Guedes, R. C., Iley, J., Jaffar, M., Douglas, K. T., “Dipeptide vinyl sultams: synthesis via the Wittig-Horner reaction and activity against papain, falcipain-2 and plasmodium falciparum”, Bioorg. Med. Chem.
Lett., 2006, 4115-4119. IF= 2.5; C=4.
Guedes, R. C., Eriksson, L. A., “Theoretical characterization of aflatoxins and their phototoxic reactions”, Chem. Phys. Lett., 2006, 422, 328-333. IF= 2.5;
C=3.
Guedes, R. C., Eriksson, L. A., “Effects of halogen substitution on the photochemical properties of hypericin”, J. Photochem. Photobiol. A Chemistry, 2006, 178, 41-49. IF= 2.1; C=1.
2005
Pinto, S. S., Diogo, H. P., Guedes, R. C., et al. “Energetics of hydroxybenzoic acids and of the corresponding carboxyphenoxyl radicals. Intramolecular
hydrogen bonding in 2-hydroxybenzoic acid´”, J. Phys. Chem. A, 2005, 109,9700-9708. IF= 2.9; C=1.
Guedes, R. C., Eriksson, L. A., “Theoretical study of hypericin”, J. Photochem. Photobiol. A- Chemistry, 2005, 172, 293-299. IF=.2.3; C=19.
2004
Correia, C. F., Guedes, R. C., Borges dos Santos, R. M., Costa Cabral, B. J., Martinho Simões, J.A., “O-H Bond Dissociation Enthalpies in Hydroxyphenols. A Time-Resolved Photoacoustic and Quantum Chemistry Study´”, Phys. Chem.
Chem. Phys., 2004, 6, 2109-2118. IF= 2.1; C=19.
Estácio, S. G., Couto, P. C., Guedes, R. C., Costa Cabral, B.J., “Homolytic dissociation in hydrogen bonding liquids: energetics of phenol O-H bond in methanol and water O-H bond in water”, Theor. Chem. Acc., 2004, 112, 282-
289. IF= 2.2; C=4.
Couto, P. C., Guedes, R. C., Costa Cabral, B. J., “The Density of States and Band Gap of Liquid Water by Sequential Monte Carlo/Quantum Mechanics Calculations”, Braz. J. Phys., 2004, 34, 42-47. IF= 0.4; C=4.
2003
Couto, P. C., Guedes, R. C., Costa Cabral, B. J., “The hydration of the OH radical: Microsolvation modeling and statistical mechanics simulation”, J. Chem. Phys., 2003, 119, 7344-7355. IF= 3.0; C=28.
Guedes, R. C., Coutinho, K., Costa Cabral, B. J. and Canuto, S., Correia, C. F., Borges dos Santos, R. M., and Martinho Simões, J. A., “Solvent Effects on the Energetics of the Phenol O-H bond: Differential Solvation of Phenol and
Phenoxy Radical in Benzene and Acetonitrile”, J. Phys. Chem. A, 2003, 107, 9197-9207. IF= 2.8; C=20.
Guedes, R. C., Coutinho, K., Costa Cabral, B. J. and Canuto, S., “Differential Hydration of Phenol and Phenoxy Radical and the Energetics of the Phenol O-H bond in solution”, J. Phys. Chem. B, 2003, 107, 4304-4310. IF= 3.7; C=14.
Coutinho, K., Guedes, R. C., Costa Cabral, B. J. and Canuto, S., “Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments”, Chem. Phys. Lett., 2003, 369, 345-353.
IF= 2.4; C=21.
Guedes, R. C., Couto, P. C. and Costa Cabral, B. J., “Binding Energy, Structure and Vibracional Spectra of (HCl)2-6 and (HF)2-10 Clusters by Density Functional Theory”, J. Chem. Phys., 2003, 118, 1272-1281. IF= 3.0; C=18.
2002
Borges dos Santos, R. M., Muralha, V. S. F., Correia, C. F., Guedes, R. C., Costa Cabral, B. J., Martinho Simões, J. A., “S-H Bond Dissociation Enthalpies in Thiophenols: A Time-Resolved Photoacustic Calorimetric and Quantum
Chemistry Study”, J. Phys. Chem. A, 2002, 106, 9883-9889. IF= 2.8; C=32.
Lagoa, A. L. C., Diogo, H. P., da Piedade, M. E. M., Amaral, L. M. P. F., Guedes, R. C., Cabral, B. J. C., Kulikov, D. V., Verevkin, S. P., Siedler, M., Epple, M., “Energetics of the C-Cl Bond in CH3CH(Cl)COOH. Enthalpy of Formation of (S)-(-)-2-Chloropropionic Acid and of the 1-Carboxyethyl Radical”, J. Phys. Chem. A, 2002, 106, 9855-9861. IF= 2.8; C=3.
Couto, P. C., Guedes, R. C., Costa Cabral, B. J., Martinho Simões, J. A., “Phenol O-H Bond Dissociation Energies in Water Clusters”, International Journal of Quantum Chemistry, 2002, 86, 297-304. IF= 1.2; C=18.
2001
Costa Cabral, B. J., Guedes, R. C., Pai-Panandiker, R. S. and Nieto Castro, C. A. “Hydrogen bonding and the dipole moment of hydrofluorocarbons by density functional theory”, Phys. Chem. Chem. Phys., 2001, 3, 4200-4207. IF=2.0; C=14.
Lagoa, A. L. C., Diogo, H. P., Pilar Dias, M., Minas da Piedade, M. E., Amaral, L. M. F., Ribeiro da Silva, M. A. V., Martinho Simões, J. A., Guedes, R. C., Costa Cabral, B. J., Schwarz, K., and Epple, M., “Energetics of C-Cl, C-Br, C-I Bonds in Haloacetic Acids. Enthalpies of Formation of XCH2COOH (X=Cl, Br, I) Compounds and of the Carboxymethyl Radical”, Chem. Eur. J., 2001, 7, 483-489. IF= 4.4; C=13.
2000
Guedes, R. C., Costa Cabral, B. J., Martinho Simões, J. A., Diogo, H. P, “Thermochemical Properties and Structure of Phenol(H2O)1-6 and Phenoxy(H2O)1-4 by Density Functional Theory”, J. Phys. Chem. A, 2000, 104, 6062-6068. IF= 2.8; C=25.