Výsledky vyhľadávania - "Sánchez, Paula"

Challenges for density functional theory Autor Cohen, Aron J, Mori-Sánchez, Paula, Yang, Weitao

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Histone acetylation of bile acid transporter genes plays a critical role in cirrhosis Autor Garrido, Amanda, Kim, Eunjeong, Teijeiro, Ana, Sánchez Sánchez, Paula, Gallo, Rosa, Nair, Ajay, Matamala Montoya, María, Perna, Cristian, Vicent, Guillermo P., Muñoz, Javier, Campos-Olivas, Ramón, Melms, Johannes C., Izar, Benjamin, Schwabe, Robert F., Djouder, Nabil

“…Owing to the lack of genetic animal models that adequately recreate key clinical characteristics of cirrhosis, the molecular pathogenesis of cirrhosis has been…”
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Insights into current limitations of density functional theory Autor Cohen, Aron J, Mori-Sánchez, Paula, Yang, Weitao

“…Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many…”
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Low Carbon Footprint Recycling of Post‐Consumer PET Plastic with a Metagenomic Polyester Hydrolase Autor Sonnendecker, Christian, Oeser, Juliane, Richter, P. Konstantin, Hille, Patrick, Zhao, Ziyue, Fischer, Cornelius, Lippold, Holger, Blázquez‐Sánchez, Paula, Engelberger, Felipe, Ramírez‐Sarmiento, César A., Oeser, Thorsten, Lihanova, Yuliia, Frank, Ronny, Jahnke, Heinz‐Georg, Billig, Susan, Abel, Bernd, Sträter, Norbert, Matysik, Jörg, Zimmermann, Wolfgang

“…Earth is flooded with plastics and the need for sustainable recycling strategies for polymers has become increasingly urgent. Enzyme‐based hydrolysis of…”
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Revealing noncovalent interactions Autor Johnson, Erin R, Keinan, Shahar, Mori-Sánchez, Paula, Contreras-García, Julia, Cohen, Aron J, Yang, Weitao

“…Molecular structure does not easily identify the intricate noncovalent interactions that govern many areas of biology and chemistry, including design of new…”
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Pushing the frontiers of density functionals by solving the fractional electron problem Autor Kirkpatrick, James, McMorrow, Brendan, Turban, David H P, Gaunt, Alexander L, Spencer, James S, Matthews, Alexander G D G, Obika, Annette, Thiry, Louis, Fortunato, Meire, Pfau, David, Castellanos, Lara Román, Petersen, Stig, Nelson, Alexander W R, Kohli, Pushmeet, Mori-Sánchez, Paula, Hassabis, Demis, Cohen, Aron J

“…Density functional theory describes matter at the quantum level, but all popular approximations suffer from systematic errors that arise from the violation of…”
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Fractional charge perspective on the band gap in density-functional theory Autor Cohen, Aron J., Mori-Sánchez, Paula, Yang, Weitao

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Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Autor Mori-Sánchez, Paula, Cohen, Aron J., Yang, Weitao

“…The band-gap problem and other systematic failures of approximate exchange-correlation functionals are explained from an analysis of total energy for…”
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The derivative discontinuity of the exchange-correlation functional Autor Mori-Sánchez, Paula, Cohen, Aron J

“…The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a…”
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Structure and function of the metagenomic plastic-degrading polyester hydrolase PHL7 bound to its product Autor Richter, P. Konstantin, Blázquez-Sánchez, Paula, Zhao, Ziyue, Engelberger, Felipe, Wiebeler, Christian, Künze, Georg, Frank, Ronny, Krinke, Dana, Frezzotti, Emanuele, Lihanova, Yuliia, Falkenstein, Patricia, Matysik, Jörg, Zimmermann, Wolfgang, Sträter, Norbert, Sonnendecker, Christian

“…The recently discovered metagenomic-derived polyester hydrolase PHL7 is able to efficiently degrade amorphous polyethylene terephthalate (PET) in post-consumer…”
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Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory Autor Yang, Weitao, Cohen, Aron J, Mori-Sánchez, Paula

“…The conventional analysis of Perdew and Levy, and Sham and Schlüter shows that the functional derivative discontinuity of the exchange-correlation density…”
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Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals Autor Su, Neil Qiang, Yang, Weitao, Mori-Sánchez, Paula, Xu, Xin

“…In this work, we examine the fractional charge behaviors of doubly hybrid (DH) functionals. By plotting the ground-state energies E and energy derivatives for…”
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Reverberation Mapping of Luminous Quasars at High z Autor Lira, Paulina, Kaspi, Shai, Netzer, Hagai, Botti, Ismael, Morrell, Nidia, Mejía-Restrepo, Julián, Sánchez-Sáez, Paula, Martínez-Palomera, Jorge, López, Paula

“…We present reverberation mapping (RM) results for 17 high-redshift, high-luminosity quasars with good-quality R-band and emission-line light curves. We are…”
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Exact Density Functional Obtained via the Levy Constrained Search Autor Mori-Sanchez, Paula, Cohen, Aron J

“…A stochastic minimization method for a real-space wavefunction, Ψ(r ,r ...r ), constrained to a chosen density, ρ(r), is developed. It enables the explicit…”
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Inflammatory and Non-Inflammatory Mechanisms Controlling Cirrhosis Development Autor Sánchez, Paula Sánchez, Rigual, María del Mar, Djouder, Nabil

“…Because the liver is considered to be one of the most important metabolic organs in the body, it is continuously exposed to damaging environmental agents. Upon…”
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Engineering the catalytic activity of an Antarctic PET‐degrading enzyme by loop exchange Autor Blázquez‐Sánchez, Paula, Vargas, Jhon A., Furtado, Adriano A., Griñen, Aransa, Leonardo, Diego A., Sculaccio, Susana A., Pereira, Humberto D'Muniz, Sonnendecker, Christian, Zimmermann, Wolfgang, Díez, Beatriz, Garratt, Richard C., Ramírez‐Sarmiento, César A.

“…Several hydrolases have been described to degrade polyethylene terephthalate (PET) at moderate temperatures ranging from 25°C to 40°C. These mesophilic PET…”
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Many-electron self-interaction error in approximate density functionals Autor Mori-Sánchez, Paula, Cohen, Aron J, Yang, Weitao

“…One of the most important challenges in density functional theory (DFT) is the proper description of fractional charge systems relating to the self-interaction…”
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Aproximación al papel del sexo en la filosofía de Jean-Luc Nancy Autor Sánchez Mayor, Paula

“…Este artículo se propone señalar el lugar del sexo en la filosofía de Jean-Luc Nancy. En su obra el sexo aparece recurrentemente como el centro de gravedad en…”
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Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems Autor Mori-Sánchez, Paula, Cohen, Aron J., Yang, Weitao

“…Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading…”
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CO2 capture in different carbon materials Autor Jiménez, Vicente, Ramírez-Lucas, Ana, Díaz, José Antonio, Sánchez, Paula, Romero, Amaya

“…In this work, the CO(2) capture capacity of different types of carbon nanofibers (platelet, fishbone, and ribbon) and amorphous carbon have been measured at 26…”
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