Zobrazeno 1 - 10 of 19 pro vyhledávání: '"Chemistry, Physical and theorical"'
1
Tuning supramolecular aurophilic structures: the effect of counterion, positive charge and solvent
Autor: Clara Baucells, Elisabet Aguiló, Jordi Llorca, João C. Lima, Raquel Gavara, Marta Guitart, Laura Rodríguez
Publikováno v: Dipòsit Digital de la UB
Universidad de Barcelona
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Recercat. Dipósit de la Recerca de Catalunya
instname
The synthesis of the cationic gold(i) complexes [Au(C[triple bond, length as m-dash]CC5H4N)(CH3-PTA)]X (X = I, 1; X = OTf, 4), [Au(C[triple bond, length as m-dash]CC5H4N-CH3)(PTA)]X (X = I, 2; X = OTf = 5; PTA = 1,3,5-triaza-7-phosphatricyclo[3.3.1.1
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bbb658d0add172e357ed643c15f39dc1
https://doi.org/10.1039/c6dt00865h
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2
The influence of nano-architectured CeO supports in RhPd/CeO2 for the catalytic ethanol steam reforming reaction
Autor: D. Wiater, Wenqian Xu, Alessandro Trovarelli, Jordi Llorca, Núria J. Divins, Albert Casanovas, Sanjaya D. Senanayake
Publikováno v: UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Recercat. Dipósit de la Recerca de Catalunya
instname
The ethanol steam reforming (ESR) reaction has been tested over RhPd supported on polycrystalline ceria in comparison to structured supports composed of nanoshaped CeO2 cubes and CeO2 rods tailored toward the production of hydrogen. At 650-700 K the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4407a4896e0efa645d86bca5b676b71c
https://doi.org/10.1016/j.cattod.2014.12.042
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3
Bio-nanohybrid catalysts based on L-leucine immobilized in hydrotalcite and their activity in aldol reaction
Autor: Jesús E. Sueiras, Dana-Georgiana Crivoi, Ronald-Alexander Miranda, Jordi Llorca, Anna M. Segarra, Elisabetta Finocchio, Francisco Medina, Gianguido Ramis
Publikováno v: UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Applied Catalysis A-General
Recercat. Dipósit de la Recerca de Catalunya
instname
Nanohybrid materials based on L-leucine (L-Leu) and hydrotalcites (HT) were prepared by the ion exchange and reconstruction method, under mild synthesis conditions. The location, amount and the form of the immobilized L-Leu are affected not only by t
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8cefd401450f099eed1a2d38cdb4aa30
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4
Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane
Autor: Alberto Wolfenson, Philippe Négrier, Josep Ll. Tamarit, Mariano Zuriaga, S. C. Perez, Pablo Serra
Publikováno v: e-ISSN: 1089-7690
Repositorio Digital Universitario (UNC)
Universidad Nacional de Córdoba
instacron:UNC
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2015, 143 (13), pp.134502 (1-8). ⟨10.1063/1.4931824⟩
Recercat. Dipósit de la Recerca de Catalunya
instname
A thorough characterization of the {\gamma}, {\beta} and glass phases of deuterated 1,1,2,2 Tetrachloroethane (C2D2Cl4) via Nuclear Quadrupole Resonance and Molecular Dynamic Simulations (MDS) is reported. The presence of molecular reorientations was
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b03a35fb0ffdac5f31c27d488c3d20d6
http://hdl.handle.net/20.500.12278/99914
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5
Dielectric, calorimetric and mesophase properties of 1'-(2',4-difluorobiphenyl-4'-yloxy)-9'-(4-cyanobiphenyl-4'-yloxy) nonane: an odd liquid crystal dimer with a monotropic mesophase having the characteristics of a twist-bend nematic phase
Autor: Nerea Sebastián, Geoffrey R. Luckhurst, D. A. Dunmur, Beatriz Robles-Hernández, M. A. Perez-Jubindo, D. J. B. Jackson, M. R. de la Fuente, Josep Salud, David López
Publikováno v: Recercat. Dipósit de la Recerca de Catalunya
Universitat Jaume I
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
This paper reports a novel liquid crystal phase having the characteristics of a twist-bend nematic phase formed by a non-symmetric ether-linked liquid crystal dimer. The dimer 1 ''-(2',4-difluorobiphenyl-4'-yloxy)-9 ''-(4-cyanobiphenyl-4'-yloxy) nona
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3895edc38fdd054761377ab241cf341
https://pubmed.ncbi.nlm.nih.gov/25183315
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6
Dispersion of γ-Alumina Nano-Sized Spherical Particles in a Calamitic Liquid Crystal. Study and Optimization of the Confinement Effects
Autor: David López, S. Diez-Berart, M. A. Perez-Jubindo, Josep Salud, Beatriz Robles-Hernández, Nerea Sebastián, Maria de la Fuente
Publikováno v: Materials
Volume 7
Issue 3
Pages 1502-1519
Recercat. Dipósit de la Recerca de Catalunya
Universitat Jaume I
Addi. Archivo Digital para la Docencia y la Investigación
instname
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Materials, Vol 7, Iss 3, Pp 1502-1519 (2014)
We report an experimental study on confined systems formed by butyloxybenzylidene octylaniline liquid crystal (4O.8) + gamma-alumina nanoparticles. The effects of the confinement in the thermal and dielectric properties of the liquid crystal under di
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b254c57e6528a0e6b5f5ac3ce247dd3
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7
Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field
Autor: Alex Domingo, Coen de Graaf, Marcel Swart, Antonio Rodríguez-Fortea, Henderika Broer-Braam
Publikováno v: © Physical Review B, 2012, vol. 85, núm. 15, p. 155143
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Recercat. Dipósit de la Recerca de Catalunya
Physical Review. B: Condensed Matter and Materials Physics, 85(15):155143. AMER PHYSICAL SOC
We developed a procedure that combines three complementary computational methodologies to improve the theoretical description of the electronic structure of nickel oxide. The starting point is a Car-Parrinello molecular dynamics simulation to incorpo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7339c57fde92e3a17db305ddcf5bb76c
http://hdl.handle.net/10256/7611
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8
Regioselectividad en fullerenos, una visión computacional
Autor: Swart, Marcel, Osuna Oliveras, Sílvia, Garcia Borràs, Marc, Luis Luis, Josep Maria, Solà i Puig, Miquel
Publikováno v: © Anales de Quimica : Revista de la Real Sociedad Española de Química, 2013, vol. 109, núm. 1, p. 11-19
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Recercat. Dipósit de la Recerca de Catalunya
Fullerenes are wonderful molecules that exhibit a wealth of interesting properties, which promises a major role for this family in the future in the (bio)medicine and nanotechnology fields. However, there are still many unknowns such as for instance
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::6397279ba36c6cc10a5b0c45693fcfeb
http://hdl.handle.net/10256/9272
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9
Formación de bases de Schiff de análogos de aminofosfolípidos con compuestos glicantes y efecto competitivo de vitámeros B6
Autor: Caldés Melis, Catalina, Departament de Química
Publikováno v: Biblioteca Digital de les Illes Balears
Universidad de las Islas Baleares
[cat] La glicació no enzimàtica de biomolècules consisteix en la modificació irreversible dels seus grups amina per sucres reductors, i s’ha relacionat amb les complicacions patològiques de la diabetis. Una de les dianes de la glicació són e
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::45d54812bc65dd54a8b6b2bff89290dd
http://ibdigital.uib.es/greenstone/sites/oai-site/collect/tesisUIB/index/assoc/Caldes_M.dir/Caldes_Melis_Catalina.pdf
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10
Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecule
Autor: Xabier Lopez, Eduard Matito, Fernando Ruipérez, Mario Piris, Jon M. Matxain, Jesus M. Ugalde
Publikováno v: © Journal of Chemical Theory and Computation, 2012, vol. 8, núm. 8, p. 2646-2652
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Radical formation through hydrogen abstraction and C-C and O-O homolytic bond cleavage from selected molecules is investigated by use of natural orbital functional theory in its PNOF5 natural orbital functional implementation, and the results are com
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2503143c3e851a872e4a60c9b69a84e6
http://hdl.handle.net/10256/7291
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