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1.
Björn O. Roos Valera Veryazov Per-Olof Widmark 《Theoretical chemistry accounts》2004,111(2-6):345-351
New basis sets of the atomic natural orbital (ANO) type have been developed for the atoms Li–Fr and Be–Ra. The ANOs have been obtained from the average density matrix of the ground states and the lowest excited states of the atom, the positive ion, and the dimer at its equilibirium geometry. Scalar realtivisitc effects are included through the use of a Douglas–Kroll Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second-order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of the ground-state potentials for the dimers. Computed bond energies are accurate to within 0.05 eV for the alkaline dimers and 0.02 eV for the alkaline-earth dimers (except for Be2).Acknowledgments.ensp;B.O.R. would like to express his gratitude to Prof. Jacopo Tomasi for all the inspiration that his scientific work has given him through the years and continues to do in particular through the work on solvent effects on molecular properties. This work has been supported by a grant from the Swedish Science Research Council, VR.Contribution to the Jacopo Tomasi Honorary Issue 相似文献
2.
Ultra‐high pressure LC for astaxanthin determination in shrimp by‐products and active food packaging
A. Sanches‐Silva T. Ribeiro T. G. Albuquerque P. Paseiro R. Sendón A. Bernaldo de Quirós J. López‐Cervantes D. I. Sánchez‐Machado H. Soto Valdez I. Angulo G. P. Aurrekoetxea H. S. Costa 《Biomedical chromatography : BMC》2013,27(6):757-764
Nowadays, there is increasing interest in natural antioxidants from food by‐products. Astaxanthin is a potent antioxidant and one of the major carotenoids in crustaceans and salmonids. An ultra‐high pressure liquid chromatographic method was developed and validated for the determination of astaxanthin in shrimp by‐products, and its migration from new packaging materials to food simulants was also studied. The method uses an UPLC® BEH guard‐column (2.1 × 5 mm, 1.7 µm particle size) and an UPLC® BEH analytical column (2.1 × 50 mm, 1.7 µm particle size). Chromatographic separation was achieved using a programmed gradient mobile phase consisting of (A) acetonitrile–methanol (containing 0.05 m ammonium acetate)–dichloromethane (75:20:5, v/v/v) and (B) ultrapure water. This method was evaluated with respect to validation parameters such as linearity, precision, limit of detection, limit of quantification and recovery. Low‐density polyethylene films were prepared with different amounts of the lipid fraction of fermented shrimp waste by extrusion, and migration was evaluated into food simulants (isooctane and ethanol 95%, v/v). Migration was not detected under the tested conditions. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
3.
Ortega P. G. Rodríguez Montejo M. Valera M. Sánchez González J. J. López 《Structural chemistry》2019,30(6):2245-2255
Structural Chemistry - We have performed a systematic conformational analysis focused on the evaluation of the anomeric effect (AE) in a series of pyranose derivatives containing carbon, silicon,... 相似文献
4.
A Collaboration M. Makek P. Achenbach C. Ayerbe Gayoso C. Barbieri J. C. Bernauer R. B?hm D. Bosnar A. Denig M. O. Distler I. Fri??i? C. Giusti H. Merkel U. Müller L. Nungesser J. Pochodzalla S. Sanches Majos B. S. Schlimme M. Schwamb Th. Walcher 《The European Physical Journal A - Hadrons and Nuclei》2016,52(9):298
5.
Simple HPLC‐UV for the quantification of a new leishmanicidal candidate (E)‐1‐4(trifluoromethyl) benzylidene)‐5‐(2‐4‐dichlorozoyl) carbonylhydrazine (LASSBio‐1736) in rat plasma for pharmacokinetics assessment 下载免费PDF全文
Barbra Katyuschya Sanches Moraes Lisiane Bajerski Alcides Parisotto Carlos Eduardo da Rosa Silva Marina Amaral Alves Eliezer de Jesus Barreiro Rodrigo José Freddo Teresa Dalla Costa Lídia Moreira Lima Sandra Elisa Haas 《Biomedical chromatography : BMC》2016,30(7):1029-1035
In this study, a sensitive HPLC‐UV assay was developed and validated for the determination of LASSBio‐1736 in rat plasma with sodium diclofenac as internal standard (IS). Liquid–liquid extraction using acetonitrile was employed to extract LASSBio‐1736 and IS from 100 μL of plasma previously basified with NaOH 0.1 M. Chromatographic separation was carried on Waters Spherisorb®S5 ODS2 C18 column (150 × 4.6 mm, 5 μm) using an isocratic mobile phase composed by water with triethylamine 0.3% (pH 4), methanol and acetonitrile grade (45:15:40, v/v/v) at a flow rate of 1 mL/min. Both LASSBio‐1736 and IS were eluted at 4.2 and 5 min, respectively, with a total run time of 8 min only. The lower limit of quantification was 0.2 μg/mL and linearity between 0.2 and 4 μg/mL was obtained, with an R2 > 0.99. The accuracy of the method was >90.5%. The relative standard deviations intra and interday were <6.19 and <7.83%, respectively. The method showed the sensitivity, linearity, precision, accuracy and selectivity required to quantify LASSBio‐1736 in preclinical pharmacokinetic studies according to the criteria established by the US Food and Drug Administration and European Medicines Agency. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
6.
Kanchan Bhardwaj Ana Sanches Silva Maria Atanassova Rohit Sharma Eugenie Nepovimova Kamil Musilek Ruchi Sharma Mousa A. Alghuthaymi Daljeet Singh Dhanjal Marcello Nicoletti Bechan Sharma Navneet Kumar Upadhyay Natlia Cruz-Martins Prerna Bhardwaj Kamil Ku
a 《Molecules (Basel, Switzerland)》2021,26(10)
Conifers have long been recognized for their therapeutic potential in different disorders. Alkaloids, terpenes and polyphenols are the most abundant naturally occurring phytochemicals in these plants. Here, we provide an overview of the phytochemistry and related commercial products obtained from conifers. The pharmacological actions of different phytochemicals present in conifers against bacterial and fungal infections, cancer, diabetes and cardiovascular diseases are also reviewed. Data obtained from experimental and clinical studies performed to date clearly underline that such compounds exert promising antioxidant effects, being able to inhibit cell damage, cancer growth, inflammation and the onset of neurodegenerative diseases. Therefore, an attempt has been made with the intent to highlight the importance of conifer-derived extracts for pharmacological purposes, with the support of relevant in vitro and in vivo experimental data. In short, this review comprehends the information published to date related to conifers’ phytochemicals and illustrates their potential role as drugs. 相似文献
7.
M. J. Silva A. O. Sanches E. S. Medeiros L. H. C. Mattoso C. M. McMahan J. A. Malmonge 《Journal of Thermal Analysis and Calorimetry》2014,117(1):387-392
Cellulose nanofibrils (CNF) were isolated from cotton microfibrils (CM) by acid hydrolysis and coated with polyaniline (PANI) by in situ polymerization of aniline onto CNF in the presence of hydrochloride acid and ammonium peroxydisulfate to produce CNF/PANI. Nanocomposites of natural rubber (NR) reinforced with CNF and CNF/PANI were obtained by casting/evaporation method. TG analyses showed that coating CNF with PANI resulted in a material with better thermal stability since PANI acted as a protective barrier against cellulose degradation. Nanocomposites and natural rubber showed the same thermal profiles to 200 °C, partly due to the relatively lower amount of CNF/PANI added as compared to conventional composites. On the other hand, mechanical properties of natural rubber were significantly improved with nanofibrils incorporation, i.e., Young’s modulus and tensile strength were higher for NR/CNF than NR/CNF/PANI nanocomposites. The electrical conductivity of natural rubber increased five orders of magnitude for NR with the addition of 10 mass% CNF/PANI. A partial PANI dedoping might be responsible for the low electrical conductivity of the nanocomposites. 相似文献
8.
Irinéia R. do Nascimento Raildo M. de Jesus Walter N.L. dos Santos Anderson Santos Souza Pedro Sanches dos Reis 《Microchemical Journal》2010,96(1):37-41
In this work, the mineral composition of fresh bovine milk obtained from the milk-producing areas of the Brazilian State of Sergipe was examined. A dry-ashed digestion method and the ICP OES technique were used for the quantification of mineral elements (e.g., Ca, Mg, K, Na, P, Sr and Zn) in 27 samples of milk collected from properties located in milk-producing areas around Nossa Senhora da Glória. The following ranges of values (% m/v) were obtained: 0.063 to 0.117 for Ca; 0.060 to 0.114 for P; 0.024 to 0.064 for Na; and 0.087 to 0.164 for K. The ranges of values (mg L− 1) for the other mineral elements were also found: 0.68 to 1.89 for Sr; 2.46 to 5.73 for Zn; and 54.2 to 109.9 for Mg. Additionally, the exploratory evaluation of the 27 milk samples was performed using principal component analysis (PCA) involving seven variables dealing with the effect of different management systems (conventional and organic) on milk composition. The results show that there are indeed differences between the mineral composition of milk from properties that use organic practices and those that use conventional management practices. 相似文献
9.
J. D. R. Valera J. D. C. JonesD. P. Towers C. H. Buckberry 《Optics and Lasers in Engineering》1997,26(4-5)
An optical fibre based, speckle shearing interferometer is described. The instrument uses a highly birefringent optical fibre to illuminate a test object with equal intensities of light guided by the orthogonal polarisation eigenstates of the fibre. A Wollaston prism is used to obtain two sheared images with adjustable shear. Optical phase changes between the sheared images are readily achieved, without mechanical movement of components, by straining the optical fibre. Object strain determination, by fringe analysis with phase stepping techniques, is readily achieved. Vibration analysis by heterodyning is also reported. 相似文献
10.
Suellen Christtine da Costa Sanches Flávio de Vasconcelos Carlos Emmerson Ferreira da Costa Patrícia Santana Barbosa Marinho Marcos R. Guilherme Eraldo José Madureira Tavares José Antônio Picanço Diniz Júnior José Otávio Carréra Silva Júnior Roseane Maria Ribeiro-Costa 《Journal of Thermal Analysis and Calorimetry》2015,120(1):991-999