Search Results - "Arias, T."

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge by Letchworth-Weaver, Kendra, Arias, T. A.

“…This work explores the use of joint density functional theory, an extension of density functional theory for the ab initio description of electronic systems in…”
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Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems by Sundararaman, Ravishankar, Arias, T. A.

“…Hybrid density functionals show great promise for chemically accurate first-principles calculations, but their high computational cost limits their application…”
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Standardization of antimicrobial testing of dental devices by Camilleri, J., Arias Moliz, T., Bettencourt, A., Costa, J., Martins, F., Rabadijeva, D., Rodriguez, D., Visai, L., Combes, C., Farrugia, C., Koidis, P., Neves, C.

“…Dental device is a very broad term that can be used to include any foreign material or product that is introduced in the host oral cavity to replace missing…”
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JDFTx: Software for joint density-functional theory by Sundararaman, Ravishankar, Letchworth-Weaver, Kendra, Schwarz, Kathleen A., Gunceler, Deniz, Ozhabes, Yalcin, Arias, T.A.

“…Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and…”
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Single-Crystal Alkali Antimonide Photocathodes: High Efficiency in the Ultrathin Limit by Parzyck, C T, Galdi, A, Nangoi, J K, DeBenedetti, W J I, Balajka, J, Faeth, B D, Paik, H, Hu, C, Arias, T A, Hines, M A, Schlom, D G, Shen, K M, Maxson, J M

“…The properties of photoemission electron sources determine the ultimate performance of a wide class of electron accelerators and photon detectors. To date, all…”
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Prevalence estimation of significant fibrosis because of NASH in Spain combining transient elastography and histology by Calleja, José L., Rivera‐Esteban, Jesús, Aller, Rocío, Hernández‐Conde, Marta, Abad, Javier, Pericàs, Juan M., Benito, Hugo G., Serra, Miguel A., Escudero, Amparo, Ampuero, Javier, Lucena, Ana, Sánchez, Yolanda, Arias‐Loste, María T., Iruzubieta, Paula, Romero‐Gómez, Manuel, Augustin, Salvador, Crespo, Javier

“…Background & Aims Non‐alcoholic fatty liver disease (NAFLD) has become a major public health problem, but the prevalence of fibrosis associated with…”
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High accuracy of spleen stiffness measurement in diagnosing clinically significant portal hypertension in metabolic‐associated fatty liver disease by Odriozola, Aitor, Puente, Ángela, Cuadrado, Antonio, Iruzubieta, Paula, Arias‐Loste, María T., Redondo, Carlos, Rivas, Coral, Fábrega, Emilio, Crespo, Javier, Fortea, José I.

“…Background and Aims Spleen stiffness measurement (SSM) by vibration‐controlled transient elastography (VCTE) has been tested in a limited number of studies…”
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Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water by Sundararaman, Ravishankar, Arias, T.A.

“…Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of…”
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Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models by Sundararaman, Ravishankar, Gunceler, Deniz, Arias, T A

“…Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting…”
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Electron−Phonon Scattering in Metallic Single-Walled Carbon Nanotubes by Park, Ji-Yong, Rosenblatt, Sami, Yaish, Yuval, Sazonova, Vera, Üstünel, Hande, Braig, Stephan, Arias, T. A, Brouwer, Piet W, McEuen, Paul L

“…Electron scattering rates in metallic single-walled carbon nanotubes are studied using an atomic force microscope as an electrical probe. From the scaling of…”
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Density-functional fluctuation theory of crowds by Méndez-Valderrama, J. Felipe, Kinkhabwala, Yunus A., Silver, Jeffrey, Cohen, Itai, Arias, T. A.

“…A primary goal of collective population behavior studies is to determine the rules governing crowd distributions in order to predict future behaviors in new…”
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A recipe for free-energy functionals of polarizable molecular fluids by Sundararaman, Ravishankar, Letchworth-Weaver, Kendra, Arias, T A

“…Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the…”
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Table-top laser-based proton acceleration in nanostructured targets by Blanco, M, Flores-Arias, M T, Ruiz, C, Vranic, M

“…The interaction of ultrashort, high intensity laser pulses with thin foil targets leads to ion acceleration on the target rear surface. To make this ion source…”
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Exploring the root canal microbiome in previously treated teeth: A comparative study of diversity and metabolic pathways across two geographical locations by Arias‐Moliz, M. T., Ordinola‐Zapata, R., Staley, C., Pérez‐Carrasco, V., García‐Salcedo, J. A., Uroz‐Torres, D., Soriano, M.

“…Aim To analyse and compare the root canal microbiome present in root‐filled teeth of two different geographical populations, and to study their functional…”
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A laboratory study of root canal and isthmus disinfection in extracted teeth using various activation methods with a mixture of sodium hypochlorite and etidronic acid by Villalta‐Briones, N., Baca, P., Bravo, M., Solana, C., Aguado‐Pérez, B., Ruiz‐Linares, M., Arias‐Moliz, M. T.

“…Aim To evaluate in a laboratory setting the antibiofilm activity of several irrigating protocols including conventional irrigation, ultrasonic activation and…”
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Doxycycline‐functionalized polymeric nanoparticles inhibit Enterococcus faecalis biofilm formation on dentine by Arias‐Moliz, M. T., Baca, P., Solana, C., Toledano, M., Medina‐Castillo, A.L., Toledano‐Osorio, M., Osorio, R.

“…Aim To evaluate in a laboratory setting the antimicrobial properties and the potential to inhibit biofilm formation of novel remineralizing polymeric…”
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Prevalence of orthopaedic conditions in Rett syndrome: a systematic review and meta‐analysis by Galán‐Olleros, M., González‐Alguacil, E., Soto‐Insuga, V., Vara‐Arias, M. T., Ortiz‐Cabrera, N. V., Egea‐Gámez, R. M., García‐Peñas, J. J., Martínez‐Caballero, I.

“…Background Rett syndrome (RTT), a developmental disorder primarily affecting girls and linked to methyl‐CpG binding protein‐2 (MECP2) gene mutations, presents…”
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A computationally efficacious free-energy functional for studies of inhomogeneous liquid water by Sundararaman, Ravishankar, Letchworth-Weaver, Kendra, Arias, T A

“…We present an accurate equation of state for water based on a simple microscopic Hamiltonian, with only four parameters that are well-constrained by bulk…”
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The impact of ESG on the default risk of family firms: International evidence by Maquieira, Carlos P., Arias, José T., Espinosa-Méndez, Christian

“…This research is focused on studying the relationship between ESG performance and default risk of family firms. The sample consists of the 500 largest family…”
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Joint Density-Functional Theory:  Ab Initio Study of Cr2O3 Surface Chemistry in Solution by Petrosyan, S. A, Rigos, A. A, Arias, T. A

“…After introducing a new form of density-functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment,…”
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