Results 71 to 80 of about 240,874 (239)

Hydrogen transport in superionic system Rb3H(SeO4)2: a revised cooperative migration mechanism

, 2011
We performed density functional studies of electronic properties and mechanisms of hydrogen transport in Rb3H(SeO4)2 crystal which represents technologically promising class M3H(XO4)2 of proton conductors (M=Rb,Cs, NH4; X=S,Se).
A. I. Baranov, A. I. Baranov, A. Pawlowski, A. Pietraszko, B. Hilczer, B. V. Merinov, B. V. Merinov, B. V. Merinov, H. Jonsson, I. V. Stasyuk, I. V. Stasyuk, J. Tollefson, M. Polomska, N. Pavlenko, P. Blaha   +14 more
core   +1 more source

Parametrization of a reactive force field for aluminum hydride [PDF]

, 2009
A reactive force field, REAXFF, for aluminum hydride has been developed based on density functional theory (DFT) derived data. REAXFF_(AlH_3) is used to study the dynamics governing hydrogen desorption in AlH_3.
Goddard, William A., III, Kramer, Gert Jan, Ojwang, J. G. O., van Duin, Adri C. T., van Santen, Rutger A.   +4 more
core  

Ni-dispersed fullerenes: Hydrogen storage and desorption properties [PDF]

, 2006
Our study shows that the H2 storage media using Ni-dispersed fullerenes could be viable alternatives to reversible hydrogen storage. It is demonstrated that a single Ni coated on the fullerene surface can store up to three H2 molecules.
Goddard, William A., III, Kang, Jeung Ku, Shin, Weon Ho, Yang, Seong Ho   +3 more
core   +1 more source

Elucidating the Three‐Dimensional Structure of Piracetam through Rotational Spectroscopy

ChemistryOpen
Herein we report on the most stable structures adopted by piracetam, a nootropic drug, in isolated conditions. A chirped pulse Fourier transform microwave spectrometer (CP‐FTMW) coupled with a laser ablation source has been employed to explore the ...
S. Mato, S. Municio, Prof. J. L. Alonso, Dr. E. R. Alonso, Dr. I. León   +4 more
doaj   +1 more source

Effects of hole self-trapping by polarons on transport and negative bias illumination stress in amorphous-IGZO

, 2017
The effects of hole injection in amorphous-IGZO is analyzed by means of first-principles calculations. The injection of holes in the valence band tail states leads to their capture as a polaron, with high self-trapping energies (from 0.44 to 1.15 eV ...
A. de Jamblinne de Meux, G. Pourtois, J. Genoe, Jónsson H., P. Heremans   +4 more
core   +1 more source

Vacancy Engineered Zero‐Valent Iron Steer Hydrogen Spillover toward Per‐ and Polychlorinated Organics Rapid Complete Dechlorination

Advanced Science
The elevated toxicity and persistent bioaccumulative propensity of per‐ and polychlorinated organics (PCOs) pose a substantial environmental hazard; however, current dechlorination technologies encounter challenges in surmounting the cumulative reductive
Zimin Yan, Bin Wu, Zhiling Li, Tianyi Huang, Di Cao, Yunxia Zu, Shih‐Hsin Ho, Aijie Wang   +7 more
doaj   +1 more source

Low-barrier hydrogen bond determines target-binding affinity and specificity of the antitubercular drug bedaquiline [PDF]

, 2023
Joanna Słabońska, Subrahmanyam Sappati, Antoni Marciniak, Jacek Czub   +3 more
openalex   +1 more source

Factors Dictating Carbene Formation at (PNP)Ir [PDF]

, 2010
The mechanistic subtleties involved with the interaction of an amido/bis(phosphine)-supported (PNP)Ir fragment with a series of linear and cyclic ethers have been investigated using density functional theory.
Ariafard, Alireza, Brookes, Nigel J., Grubbs, Robert H., Stranger, Robert, Whited, Matthew T., Yates, Brian F.   +5 more
core   +1 more source

Laboratory photo-chemistry of covalently bonded fluorene clusters: observation of an interesting PAH bowl-forming mechanism

, 2019
The fullerene C$_{60}$, one of the largest molecules identified in the interstellar medium (ISM), has been proposed to form top-down through the photo-chemical processing of large (more than 60 C-atoms) polycyclic aromatic hydrocarbon (PAH) molecules. In
Chen, Tao, Linnartz, Harold, Si, Yubing, Tielens, Alexander G. G. M., Zhang, Weiwei, Zhen, Junfeng   +5 more
core   +1 more source

Carbon fiber confined mixed Ni‐based crystal phases with interfacial charge redistribution induced by high bond polarity for electrochemical urea‐assisted hydrogen generation

Carbon Energy
Interfacial electronic structure modulation of nickel‐based electrocatalysts is significant in boosting energy‐conversion‐relevant urea oxidation reaction (UOR). Herein, porous carbon nanofibers confined mixed Ni‐based crystal phases of Ni2P and NiF2 are
Chun Yin, Jiaxin Li, Shuli Wang, Huan Wen, Fulin Yang, Ligang Feng   +5 more
doaj   +1 more source