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Journal of Physical Chemistry C(3)
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Comparing Quasiparticle H<inf>2</inf>O Level Alignment on Anatase and Rutile TiO<inf>2</inf>
ArticleAbstract: Knowledge of the alignment of molecular frontier levels in the ground state can be used to pbkp_rediPalabras claves:G W calculations 0 0, hole trapping, photocatalysis, photooxidation, Titania, water splittingAutores:Duncan John Mowbray, Migani A., Petek H., Rubio A., Sun H., Zhao J.Fuentes:scopusAnomalous insulator-metal transition in boron nitride-graphene hybrid atomic layers
ArticleAbstract: The study of two-dimensional (2D) electronic systems is of great fundamental significance in physicsPalabras claves:Autores:Ajayan P.M., Balicas L., Capaz R.B., Ci L., Duncan John Mowbray, Jariwala D., Kurth S., Louie S.G., Rubio A., Song L., Storr K.Fuentes:googlescopusA molecular dynamics study of water nucleation using the TIP4P/2005 model
ArticleAbstract: Extensive molecular dynamics simulations were conducted using the TIP4P/2005 water model of AbascalPalabras claves:Autores:Alejandro Pérez Paz, Rubio A.Fuentes:googlescopusConfined linear carbon chains as a route to bulk carbyne
ArticleAbstract: Strong chemical activity and extreme instability in ambient conditions characterize carbyne, an infiPalabras claves:Autores:Cahangirov S., Kotakoski J., Lapin Z.J., Meyer J.C., Niimi Y., Novotny L., Paola A. Ayala, Peterlik H., Pichler T., Rohringer P., Rubio A., Shi L., Suenaga K., Wanko M.Fuentes:scopusAdsorption Conformation and Lateral Registry of Cobalt Porphine on Cu(111)
ArticleAbstract: The tetrapyrrole macrocycle of porphine is the common core of all porphyrin molecules, an interestinPalabras claves:Autores:Alejandro Pérez Paz, Allegretti F., Auwärter W., Barth J.V., Deimel P., Ducke J., Duncan D.A., Garnica M., Lee T., Rubio A., Schwarz M., Thakur P.Fuentes:googlescopusGold and methane: A noble combination for delicate oxidation
ArticleAbstract: The ability to partially oxidize methane at low temperatures and pressures would have important enviPalabras claves:Au n, CH 4, DFT, Heterogeneous catalysis, Nanoparticles, O 2Autores:Cardamone D., Duncan John Mowbray, Migani A., Rubio A., Walther G.Fuentes:googlescopusElectronic band gaps of confined linear carbon chains ranging from polyyne to carbyne
ArticleAbstract: Ultralong linear carbon chains of more than 6000 carbon atoms have recently been synthesized withinPalabras claves:Autores:Cambré S., Paola A. Ayala, Pichler T., Reich S., Rohringer P., Rubio A., Shi L., Wanko M., Waßerroth S., Wenseleers W.Fuentes:scopusDirect imaging of covalent bond structure in single-molecule chemical reactions
ArticleAbstract: Observing the intricate chemical transformation of an individual molecule as it undergoes a complexPalabras claves:Autores:Chen Y.C., Crommie M.F., de Oteyza D.G., Duncan John Mowbray, Etkin G., Fischer F.R., Gorman P., Pedramrazi Z., Riss A., Rubio A., Tsai H.Z., Wickenburg S.Fuentes:googlescopusImaging single-molecule reaction intermediates stabilized by surface dissipation and entropy
ArticleAbstract: Chemical transformations at the interface between solid/liquid or solid/gaseous phases of matter liePalabras claves:Autores:Alejandro Pérez Paz, Bradley A.J., Crommie M.F., de Oteyza D.G., Fischer F.R., Gorman P., Jung H.S., Riss A., Rubio A., Tsai H.Z., Ugeda M.M., Wickenburg S.Fuentes:googlescopusModelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene
ArticleAbstract: Using time-dependent density functional theory we examine the energy, angular and time-resolved photPalabras claves:Autores:Crawford-Uranga A., De Giovannini U., Duncan John Mowbray, Kurth S., Rubio A.Fuentes:googlescopus