Results 21 to 30 of about 2,148,726 (201)

Water dimer diffusion on Pd{111} assisted by an H-bond donor-acceptor tunneling exchange [PDF]

, 2004
Based on the results of density functional theory calculations, a novel mechanism for the diffusion of water dimers on metal surfaces is proposed, which relies on the ability of H bonds to rearrange through quantum tunneling.
de Andres, PL, King, DA, Michaelides, A, Ramirez, R, Ranea, VA, Verges, JA   +5 more
core   +1 more source

Material-Specific Investigations of Correlated Electron Systems

, 2009
We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT).
A. Fujimori, A. Garg, A. Georges, A. Georges, A.G. Gavriliuk, A.P. Kampf, C.D. Batista, C.G. Shull, C.L. Kane, C.S. Yoo, E. Gull, E.R. Ylvisaker, F. Alet, F. Barson, F. Ciccacci, G. Kotliar, G. Rozenberg, H. Liu, J. Badro, J. Kuneš, J. Kuneš, K. Byczuk, K. Held, K. Takemura, L. Craco, M. Imada, M. Jarrell, M. Matsuura, M. Pasternak, M. Sentef, M. Troyer, N. Paris, P. Kwizera, P. Strange, P. Werner, R.J. Lad, S. Miyasaka, S. Mochizuki, S.R. Manmana, S.S. Kancharla, W. Folkerts, W. Metzner, X. Yao   +42 more
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The distribution of oxygen at the Ni81Fe19/Ta interface

, 2019
The knowledge of how oxygen atoms are distributed at a magnetic-metal / oxide, or magnetic-metal / non-magnetic-metal interface, can be an useful tool to optimize device production.
Carara, M., Dorneles, L. S., Flores, W. H., Mori, T. J. A., Pace, R. D. D., Schelp, L. F.   +5 more
core   +1 more source

Conductive porous vanadium nitride/graphene composite as chemical anchor of polysulfides for lithium-sulfur batteries

Nature Communications, 2017
Lithium sulfur batteries are a promising next generation storage technology. Their performance, however, is subject to the parasitic shuttle effect. Here the authors report a cathode material comprising porous vanadium nitride nanoribbon and graphene to ...
Zhenhua Sun, Jingqi Zhang, Lichang Yin, Guangjian Hu, Ruopian Fang, Hui-Ming Cheng, Feng Li   +6 more
doaj   +1 more source

Gradient tungsten-doped Bi3TiNbO9 ferroelectric photocatalysts with additional built-in electric field for efficient overall water splitting

Nature Communications, 2023
Bi3TiNbO9, a layered ferroelectric photocatalyst, exhibits great potential for overall water splitting through efficient intralayer separation of photogenerated carriers motivated by a depolarization field along the in-plane a-axis.
Jie Huang, Yuyang Kang, Jianan Liu, Tingting Yao, Jianhang Qiu, Peipei Du, Biaohong Huang, Weijin Hu, Yan Liang, Tengfeng Xie, Chunlin Chen, Li-Chang Yin, Lianzhou Wang, Hui-Ming Cheng, Gang Liu   +14 more
doaj   +1 more source

Metal-insulator transition in the In/Si(111) surface

, 2005
The metal-insulator transition observed in the In/Si(111)-4x1 reconstruction is studied by means of ab initio calculations of a simplified model of the surface.
A. Ayuela, Abukawa, Ahn, Bunk, Cho, Cho, D. Sánchez-Portal, Fleischer, González, Kraft, Kumpf, Kurata, Lee, Miwa, Mulliken, Nakamura, Park, Perdew, S. Riikonen, Saranin, Soler, Troullier, Yeom   +22 more
core   +1 more source

Anion-Dependent Construction of Two Hexanuclear 3D-4F Complexes with a Flexible Schiff Base Ligand [PDF]

, 2012
Two hexanuclear 3d-4f Ni-Eu and Cu-Eu complexes [Eu4Ni2L2(OAc)(12)(EtOH)(2)] (1) and [Eu4Cu2L2(OAc)(12)]center dot 2H(2)O (2) are reported which are formed from the salen type Schiff-base ligand H2L (H2L = N,N'-bis(3-methoxysalicylidene)butane-1,4 ...
Andruh, Assefa, Assefa, Barja, Blasse, Bradley J. Holliday, Chen, Christopher Chan, Cremades, Daniel Lam, Deng, Desmond Schipper, Eddaoudl, Guerriero, Hogerheide, Julie M. Stanley, Lam, Mass, Moulton, Nakamaru, Pasatoiu, Piguet, Piguet, Piguet, Qun Chen, Rawashdeh-Omary, Reany, Richard A. Jones, Sabbatini, Sakamoto, Sakamoto, Shengchun Chen, Wai-Kwok Wong, Winpenny, Wolcan, Wong, Xiaoping Yang, Xiaoyan Chen, Yang, Yang, Yang, Yang, Zanello   +42 more
core   +1 more source

Microstructure and mechanical properties of h-BN/Yb4Si2O7N2 composites

Journal of Advanced Ceramics, 2018
A series of h-BN based composites with Yb4Si2O7N2 as a secondary phase were successfully synthesized by an in situ reaction hot pressing method. It was found that the relative density and room-temperature mechanical properties monotonically increased ...
Juanjuan Chen, Jixin Chen, Hao Zhang, Minmin Hu, Meishuan Li   +4 more
doaj   +1 more source

Barrier formation at metal/organic interfaces: dipole formation and the Charge Neutrality Level

, 2004
The barrier formation for metal/organic semiconductor interfaces is analyzed within the Induced Density of Interface States (IDIS) model. Using weak chemisorption theory, we calculate the induced density of states in the organic energy gap and show that ...
A Kahn, F Flores, Fenter, Forrest, H Vázquez, Hill, Hill, Hill, Ishii, J Ortega, Lewis, Mönch, Narioka, Oszwaldowski, Pou, R Oszwaldowski, R Pérez, Schen, Spicer, Tejedor, Tsiper   +20 more
core   +2 more sources

Creation and study of formulations as inhibitors of metal corrosion and scaling for stabilization water treatment in water utilization systems (a review) [PDF]

, 2016
This review summarizes studies for the past 5 years aimed at creation of efficient organophosphonate reagents for the stabilization water treatment aimed at preventing metal corrosion and scaling in water utilization systems.This study was carried out ...
Bolt, Y. V., Dernovaya, E. S., Driker, B. N., Fetisova, T. S., Tsirulnikova, N. V.   +4 more
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