Results 61 to 70 of about 230,876 (232)

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
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Lancifodilactone G : insights about an unusually stable enol [PDF]

, 2008
From quantum mechanics calculations we confirm that the naturally occurring enol lancifodilactone G is stable over the keto form (by 2.6 kcal/mol in water), the only known stable aliphatic enol (devoid of conjugated or bulky aromatics and lacking a 1,3 ...
Chenoweth, D. M., Chenoweth, K., Goddard, W. A., III   +2 more
core   +1 more source

Low Barrier Hydrogen Bonds: Getting Close, but Not Sharing...

ACS Central Science, 2015
Judith Klinman discusses the insights Oltrogge and Boxer provide regarding bond cleavage enzymes in their studies of pKa-modified GFPs.
openaire   +4 more sources

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

Potential Energy Surface for H_2 Dissociation over Pd(100)

, 1995
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are identified which have a
A. Gross, A. Gross, A. Gross, B. Hammer, B. Hammer, B. Hammer, B. Hammer, B. Hammer, B. I. Lundqvist, Ch. Resch, E. Zaremba, G. Comsa, G. R. Darling, G. R. Darling, J. A. White, J. A. White, J. Harris, J. Harris, J. P. Perdew, J.-Y. Saillard, K. D. Rendulic, K. D. Rendulic, L. Fan, L. Schröter, L. Schröter, L. Schröter, L. Schröter, L. Schröter, M. H. Cohen, M. Scheffler, P. Alnot, P. J. Feibelman, R. Hoffmann, R. J. Behm, S. Wilke, S. Wilke, S. Wilke, St. J. Dixon-Warren   +37 more
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In silico approaches of gandarusa (Justicia gendarussa Burm. f.) potential for osteoporosis prevention via EGF pathway [PDF]

Journal of Pharmacy & Pharmacognosy Research
Context: On a cellular level, osteoporosis is a metabolic bone disease caused by osteoclastic bone resorption that is not offset by osteoblastic bone synthesis. This increases the risk of fractures by making bones weak and brittle.
Sri Dinengsih, Nurdiana, Sri Winarsih, Bambang Raharjo, Agustina Tri Endharti   +4 more
doaj   +1 more source

Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds [PDF]

Proceedings of the National Academy of Sciences, 1996
Low-barrier hydrogen bonds have recently been proposed as a major factor in enzyme catalysis. Here we evaluate the feasibility of transition state (TS) stabilization by low-barrier hydrogen bonds in enzymes. Our analysis focuses on the facts that ( i ) a low-barrier hydrogen bond is less stable than a regular ...
Arieh Warshel, Arno Papazyan
openaire   +3 more sources

High-pressure behavior of dense hydrogen up to 3.5 TPa from density functional theory calculations

, 2012
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that fitted to low-
Geng, Hua Y., Li, J. F., Song, Hong X., Wu, Q.   +3 more
core   +1 more source

Towards the fabrication of phosphorus qubits for a silicon quantum computer

, 2001
The quest to build a quantum computer has been inspired by the recognition of the formidable computational power such a device could offer. In particular silicon-based proposals, using the nuclear or electron spin of dopants as qubits, are attractive due
A. S. Dzurak, B. E. Kane, B. E. Kane, B. S. Swartzentruber, C. A. Sackett, C. Thirstrup, D. J. Eaglesham, D. Loss, D. P. Adams, D. S. Lin, E. Hill, G. Palasantzas, G. W. Brown, H. Bracht, H. Guo, I. L. Chuang, I. L. Chuang, J A. Jones, J. E. Northrup, J. L. O’Brien, J. R. Tucker, J. W. Lyding, K. Oura, M. Copel, M. E. Hawley, M. F. Crommie, M. Sakurai, M. Y. Simmons, N. J. Curson, N. S. McAlpine, R. G. Clark, R. J. Hamers, R. Vrijen, S. R. Schofield, T. Hashizume, T. Vondrak, T.-C. Shen, W. S. Warren, Zhi-Heng Loh   +38 more
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Graphene Multi-Protonation: a Cooperative Mechanism for Proton Permeation

, 2018
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process.
Bartolomei, Massimiliano, Campos-Martınez, José, Hernández, Marta I., Lamoneda, Ramón Hernández   +3 more
core   +1 more source