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    • openAccess   Tailoring Bi2MoO6 by Eu3+ incorporation for enhanced photoluminescence emissions 

      Pinatti, Ivo M; Pires, Fabio; Almeida, Priscila B.; Pereira, Paula; Daldin Teodoro, Marcio; Guillamón, Eva; Simões, Alexandre; Andres, Juan; Longo, Elson; Rosa, Ieda Elsevier (2021-12-13)
      Here, an experimental study is presented on the structural, electronic, and optical properties of Bi2-xMoO6:xEu3+ (x = 0, 0.5, 1.0, 2.0, and 4.0 mol%) materials, synthesized by means of the microwave-assisted solvothermal ...

    • closedAccess   Tailoring the Bactericidal Activity of Ag Nanoparticles/α-Ag2WO4 Composite Induced by Electron Beam and Femtosecond Laser Irradiation: Integration of Experiment and Computational Modeling 

      Guerra Macedo, Nadia; Machado, Thales Rafael; Alvarez Roca, Roman; Assis, Marcelo de; Foggi, Camila Cristina; Puerto-Belda, Verónica; Mínguez-Vega, Gladys; Rodrigues, André; San-Miguel, Miguel A.; Cordoncillo, Eloisa; Beltrán Mir, Héctor; Andres, Juan; Longo, Elson American Chemical Society (2019)
      In nanotechnology research, significant effort is devoted to fabricating patterns of metallic nanoparticles on the surfaces of different semiconductors to find innovative materials with favorable characteristics, such as ...

    • openAccess   Tamoxifen monitoring studies in breast cancer patients by micellar liquid chromatography 

      Esteve-Romero, Josep; Ochoa Aranda, Enrique; Bose, Devasish; Rambla Alegre, María; Vives-Peris, Vicente; Martinavarro Domínguez, Adrià Springer Verlag (2010)
      A simple micellar liquid chromatographic procedure is described to determine tamoxifen in plasma. To perform the analysis, tamoxifen solutions were diluted in water and UV- irradiated for 20 min to form the photocycled ...

    • openAccess   Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase 

      Roca, Maite; Ruiz-Pernía, José Javier; Castillo, Raquel; Oliva, Mónica; Moliner, Vicent Royal Society of Chemistry (2018)
      The origin of the catalytic power of enzymes has been a question of debate for a long time. In this regard, the possible contribution of protein dynamics in enzymatic catalysis has become one of the most controversial ...

    • openAccess   Temperature dependence of the spectral band shape of CdSe nanodots and nanorods 

      Climente, Juan I.; Planelles, Josep; Rajadell Viciano, Fernando American Physical Society (2009)
      We study theoretically the effect of thermal population on the emission spectrum of single CdSe nanocrystals. Quantum confinement leads to nonsimple emission band shapes, which have different characteristics for excitons, ...

    • closedAccess   Tetranuclear Lanthanide Aqua Hydroxo Complexes with Macrocyclic Ligand Cucurbit[6]uril 

      Gerasko, Olga A.; Mainicheva, Ekaterina A.; Naumova, Marina I.; Yurjeva, Olga P.; Alberola Catalán, Antonio; Vicent Barrera, Cristian; Llusar, Rosa; Fedin, Vladimir P. WILEY-VCH Verlag (2008)
      Tetranuclear lanthanide aqua hydroxo complexes with two structural types of core – {Ln4(μ3-OH)4(μ2-OH)4}4+ [Ln = Pr (1), Nd (2), Eu (3), Gd (4), Tb (5)] and {Ln4(μ3-OH)4(μ2-OH)2}6+ [Ln = Er (6), Yb (7)] – were prepared by ...

    • closedAccess   The Catalytic Mechanism of Carboxylesterases: A Computational Study 

      Aranda, Juan; Cerqueira Araújo, Marco Filipe; Fernandes, P. A.; Roca, Maite; Tuñón, Iñaki; Ramos, M. J. American Chemical Society (2014)
      The catalytic mechanism of carboxylesterases (CEs, EC 3.1.1.1) is explored by computational means. CEs hydrolyze ester, amide, and carbamate bonds found in xenobiotics and endobiotics. They can also perform transesterification, ...

    • closedAccess   The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach 

      Reis, Mauro; Nahum Alves, Cláudio; Lameira, Jerônimo; Tuñón, Iñaki; Martí Forés, Sergio; Moliner, Vicent Royal Society of Chemistry (2013)
      Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) has been identified as a key enzyme involved in glycolysis processes for energy production in the Trypanosoma cruzi parasite. This enzyme catalyses the oxidative phosphorylation ...

    • closedAccess   The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase 

      Illingworth, C .J. R.; Parkes, K. E.; Snell, C. R.; Martí Forés, Sergio; Moliner, Vicent; Reynolds, C. A. Taylor & Francis (2008)
      Hybrid quantum mechanics / molecular mechanics (QM/MM) calculations provide a mechanism for studying enzyme catalysed reactions at the molecular level. Here, through applications on the chorismate to prephenate rearrangement ...

    • openAccess   The embodiment of wastewater data for the estimation of illicit drug consumption in Spain 

      Bijlsma, Lubertus; Picó, Yolanda; Andreu, Vicente; Celma, Alberto; Estévez Danta, Andrea; González-Mariño, Iria; Hernandez, Felix; López de Alda, Miren; López-García, Ester; Marcé-Recasens, Rosa Maria; Miró, Manuel; Montes, Rosa; Pérez de San Román Landa, Unai; Pitarch, Elena; Pocurull, Eva; Postigo, Cristina; Prieto Sobrino, Ailette; Rico, Andreu; Rodil, Rosario; Valcárcel, Yolanda; Ventura, Mireia; Quintana, José Benito Elsevier (2021)
      Data obtained from wastewater analysis can provide rapid and complementary insights in illicit drug consumption at community level. Within Europe, Spain is an important country of transit of both cocaine and cannabis. The ...

    • openAccess   The hinge morphology of SnO2 as multifunctional semiconductor: What we can learn from simulations, theory, and experiments 

      Gouveia, Amanda; Aldao, Celso M.; Ponce, Miguel A.; Leite, Edson R.; Longo, Elson; Andres, Juan Elsevier (2023-06-15)
      Our interaction with materials occurs through their surfaces whose properties are strongly dependent on morphology, structure, and atomic arrangement. Unfortunately, obtaining a detailed correlation between the surface ...

    • openAccess   The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism 

      Świderek, Katarzyna; Kohen, Amnon; Moliner, Vicent Royal Society of Chemistry (2015)
      The hydride transfer from C6 of tetrahydrofolate to the reaction's exocyclic methylene–dUMP intermediate is the rate limiting step in thymidylate synthase (TSase) catalysis. This step has been studied by means of QM/MM ...

    • openAccess   The interplay between morphology and photocatalytic activity in ZnO and N-doped ZnO crystals 

      Byzynski, Gabriela; Melo, Camila; Volanti, Diogo P.; Ferrer, Mateus M.; Gouveia, Amanda; Ribeiro, Caue; Andres, Juan; Longo, Elson Elsevier (2017)
      Photocatalytic materials can perform oxidative and reductive reactions over their surfaces when excited with light. Intrinsic characteristics of the material such as superficial area, morphological structure, and crystalline ...

    • openAccess   The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate! 

      Dulio, Valeria; Koschorreck, Jan; van Bavel, Bert; Van den Brink, Paul J.; Hollender, Juliane; Munthe, John; Schlabach, Martin; Aalizadeh, Reza; Ågerstrand, Marlene; Ahrens, Lutz; Allan, Ian; Alygizakis, Nikiforos; Barceló, Damià; Bohlin-Nizzetto, Pernilla; Boutroup, Susanne; Brack, Werner; Bressy, Adèle; Christensen, Jan H; Cirka, Lubos; Covaci, Adrian; Derksen, Anja; Deviller, Geneviève; Dingemans, Milou M. I.; Engwall, Magnus; Fatta-Kassinos, Despo; Gago-Ferrero, Pablo; Hernandez, Felix; Herzke, Dorte; Hilscherova, Klara; Hollert, Henner; Junghans, Marion; Kasprzyk-Hordern, Barbara; Keiter, Steffen; Kools, Stefan; Kruve-Viil, Anneli; Lambropoulou, Dimitra; Lamoree, Marja; Leonards, Pim; Lopez, Benjamin; López de Alda, Miren; Lundy, Lian; Makovinska, Jarmila; Marigómez, Ionan; Martin, Jonathan; McHugh, Brendan; Miège, Cécile; O'Toole, Simon; Perkola, Noora; Polesello, Stefano; Posthuma, Leo; Rostkowski, Pawel; Ruedel, Heinz; Samanipour, Saer; Schulze, Tobias; Schymanski, Emma; Sengl, Manfred; Tarabek, Peter; Rodriguez-Mozaz, Sara; Ten Hulscher, Dorien; Thomaidis, Nikolaos; Togola, Anne; Valsecchi, Sara; van Leeuwen, Stefan; von der Ohe, Peter Carsten; Vrana, Branislav; Slobodnik, Jaroslav Springer (2020-06-20)
      The Partnership for Chemicals Risk Assessment (PARC) is currently under development as a joint research and innovation programme to strengthen the scientific basis for chemical risk assessment in the EU. The plan is to ...

    • openAccess   The Relationship between Photoluminescence Emissions and Photocatalytic Activity of CeO2 Nanocrystals 

      Piccoli Moreno, Henrique; Domingues, G.L.; Assis, Marcelo de; Ortega, Pedro; Mastelaro, Valmor Roberto; Arjona Ramírez, Miguel; Simões, Alexandre American Chemical Society (2023-03-02)
      In this work, we focus on understanding the morphology and photocatalytic properties of CeO2 nanocrystals (NCs) synthesized via a microwave-assisted solvothermal method using acetone and ethanol as solvents. Wulff constructions ...

    • openAccess   The role of counter-ions in crystal morphology, surface structure and photocatalytic activity of ZnO crystals grown onto a substrate 

      Catto, Ariadne C.; Ferrer, Mateus M.; Lopes, Osmando; Mastelaro, Valmor Roberto; Andres, Juan; Da Silva, Luis F.; Longo, Elson; Avansi, Waldir Elsevier (2020-11-01)
      In this contribution, we present an experimental and theoretical investigation of the role of counter-ions in the crystal morphology, surface structure, and photocatalytic activity of hierarchical ZnO nanostructures. The ...

    • closedAccess   The Role of Solvent on the Mechanism of Proton Transfer to Hydride Complexes: The Case of the [W3PdS4H3(dmpe)3(CO)]+ Cubane Cluster 

      Algarra, Andrés G.; García Basallote, Manuel; Feliz Rodríguez, Marta; Fernández-Trujillo, M. Jesús; Llusar, Rosa; Safont Villarreal, Vicent Sixte Wiley-VCH (2010)
      The kinetics of reaction of the [W3PdS4H3(dmpe)3(CO)]+ hydride cluster (1+) with HCl has been measured in dichloromethane, and a second-order dependence with respect to the acid is found for the initial step. In the presence ...

    • openAccess   The role of streptavidin and its variants in catalysis by biotinylated secondary amines 

      Nödling, Alexander; Santi, Nicolò; Castillo, Raquel; Lipka-Lloyd, Magdalena; Jin, Yi; Morrill, Louis; Świderek, Katarzyna; Moliner, Vicent; Luk, Louis Yu Pan Royal Society of Chemistry (2021-11-15)
      Here, we combine the use of host screening, protein crystallography and QM/MM molecular dynamics simulations to investigate how the protein structure affects iminium catalysis by biotinylated secondary amines in a model ...

    • closedAccess   The vomeronasal cortex – afferent and efferent projections of the posteromedial cortical nucleus of the amygdala in mice 

      Gutiérrez Castellanos, Nicolás; Pardo-Bellver, Cecília; Martinez-Garcia, Fernando; Lanuza, Enrique Wiley Online Library (2014)
      Most mammals possess a vomeronasal system that detects predominantly chemical signals of biological relevance. Vomeronasal information is relayed to the accessory olfactory bulb (AOB), whose unique cortical target is the ...

    • closedAccess   Theoretical and Experimental Insight on Ag2CrO4 Microcrystals: Synthesis, Characterization, and Photoluminescence Properties 

      Silva, Gabriela S.; Gracia, Lourdes; Fabbro, Maria T.; Serejo Dos Santos, Luis P.; Beltrán Mir, Héctor; Cordoncillo, Eloisa; Longo, Elson; Andres, Juan American Chemical Society (2016)
      Ag2CrO4 microcrystals were synthesized by means of the coprecipitation method without the use of a surfactant under three different conditions. On the basis of the theoretical and experimental results, we describe the ...