Mostrando 6 resultados de: 6
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Challenges and Advances in Computational Chemistry and Physics(1)
Computational Studies of New Materials II: From Ultrafast Processes and Nanostructures to Optoelectronics, Energy Storage and Nanomedicine(1)
Journal of Chemical Physics(1)
Journal of Physical Chemistry C(1)
Physica Status Solidi (B) Basic Research(1)
Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
ArticleAbstract: We present a computational screening study of ternary metal borohydrides for reversible hydrogen stoPalabras claves:Autores:Adamska L., Andersin J., Baran J.D., Barmparis G.D., Bell F., Bezanilla A.L., Bjork J., Björketun M.E., Bleken F., Bork N., Buchter F., Bürkle M., Burton P.D., Buus B.B., Calborean A., Calle-Vallejo F., Casolo S., Chandler B.D., Chi D.H., Czekaj I., Datta S., Datye A., Delariva A., Despoja V., Dobrin S., Duak M., Duncan John Mowbray, Engelund M., Ferrighi L., Frondelius P., Fu Q., Fuentes A., Fürst J., García-Fuente A., Gavnholt J., Goeke R., Gudmundsdottir S., Hammond K.D., Hansen H.A., Hibbitts D., Hobi E., Howalt J.G., Hruby S.L., Hummelshøj J.S., Huth A., Isaeva L., Jelic J., Jensen I.J.T., Jiang T., Kacprzak K.A., Kelkkanen A., Kelsey D., Kesanakurthi D.S., Kleis J., Klüpfel P.J., Konstantinov I., Korytar R., Koskinen P., Krishna C., Kunkes E., Landis D.D., Larsen A.H., Lastra J.M.G., Lin H., Lopez-Acevedo O., Mantega M., Martínez J.I., Mesa I.N., Mortensen J.J., Mrdal J.S.G., Natanzon Y., Nistor A., Olsen T., Park H., Pedroza L.S., Petzold V., Plaisance C., Rasmussen J.A., Ren H., Rizzi M., Ronco A.S., Rostgaard C., Saadi S., Salguero L.A., Santos E.J.G., Schoenhalz A.L., Shen J., Smedemand M., Stausholm-Møller O.J., Stibius M., Strange M., Su H.B., Tekin A., Temel B., Toftelund A., Tripkovic V., Vanin M., Viswanathan V., Vojvodic A., Voss J.Fuentes:googlescopusDesigning multifunctional chemical sensors using Ni and Cu doped carbon nanotubes
ArticleAbstract: We demonstrate a "bottom up" approach to the computational design of a multifunctional chemical sensPalabras claves:Co, Metal-doping, Nanosensing, nanotubesAutores:Duncan John Mowbray, Jacobsen K.W., Lastra J.M.G., Rubio A., Thygesen K.S.Fuentes:googlescopusGas sensing and thermal transport through carbon-nanotube-based nanodevices
Book PartAbstract: Designing nanoscale devices, such as gas sensors and thermal dissipators, is challenging at multiplePalabras claves:atomic and molecular physicsThermal properties of nanotubesDFT, condensed matterElectronic transport in nanotubes Electronic transport in nanocontacts, Quantum transport processesChemical sensorsDFTAutores:Alejandro Pérez Paz, Duncan John Mowbray, Halonen N., Kónya Z., Kordás K., Kukovecz , Lastra J.M.G., Leroy Y., Mäklin J., Pouillon Y., Rubio A., Tóth G.Fuentes:googlescopusModeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes
ArticleAbstract: We use computational screening to systematically investigate the use of transition-metal-doped carboPalabras claves:Autores:Duncan John Mowbray, Jacobsen K.W., Lastra J.M.G., Rubio A., Thygesen K.S.Fuentes:googlescopusSupramolecular environment-dependent electronic properties of metal-Organic interfaces
ArticleAbstract: Model donor-acceptor assemblies at metal-organic interfaces, namely, fluorinated copper-phthalocyaniPalabras claves:Autores:Borghetti P., de Oteyza D.G., Dell'Angela M., Doyle B.P., Duncan John Mowbray, El-Sayed A., Floreano L., Goiri E., Lastra J.M.G., Ortega J.E., Rogero C., Rubio A., Turak A., Wakayama Y.Fuentes:googlescopusTailoring electronic and optical properties of TiO<inf>2</inf>: Nanostructuring, doping and molecular-oxide interactions
Book PartAbstract: Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of apPalabras claves:Autores:Chiodo L., Duncan John Mowbray, Iacomino A., Lastra J.M.G., Rubio A.Fuentes:googlescopus