Role of Bad Dihedral Angles: Methylfluorenes Act as Energy Barriers for Excitons and Polarons of Oligofluorenes

2014 ◽  
Vol 118 (40) ◽  
pp. 9451-9459 ◽  
Author(s):  
Tomoyasu Mani ◽  
John R. Miller
Keyword(s):  
Dihedral Angles ◽  
Energy Barriers

Insights into the synergistic role of metal–lattice oxygen site pairs in four-centered C–H bond activation of methane: the case of CuO

2016 ◽  
Vol 6 (11) ◽  
pp. 3984-3996 ◽  
Author(s):  
Jithin John Varghese ◽  
Quang Thang Trinh ◽  
Samir H. Mushrif
Keyword(s):  
Activation Energy ◽  
Copper Oxide ◽  
Bond Activation ◽  
Lattice Oxygen ◽  
Oxide Surfaces ◽  
Energy Barriers ◽  
Metal Lattice ◽  
Oxygen Site ◽  
Site Pair

Of the three mechanisms for activation of methane on copper and copper oxide surfaces, the under-coordinated Cu–O site pair mediated mechanism on CuO surfaces has the lowest activation energy barriers.

scholarly journals Hydrogen diffusion out of ruthenium—an ab initio study of the role of adsorbates

2020 ◽  
Vol 22 (15) ◽  
pp. 7935-7941
Author(s):  
Chidozie Onwudinanti ◽  
Geert Brocks ◽  
Vianney Koelman ◽  
Thomas Morgan ◽  
Shuxia Tao
Keyword(s):  
Ab Initio ◽  
Hydrogen Diffusion ◽  
Ab Initio Study ◽  
Energy Barriers ◽  
Near Surface

The energy barriers to hydrogen diffusion from near-surface interstitial sites in ruthenium are determined by the presence of adsorbates.

On the role of the termolecular reactions 2O2 + H2 → 2HO2 and 2O2 + H2 → H + HO2 + O2 in formation of the first radicals in hydrogen combustion: ab initio predictions of energy barriers

2017 ◽  
Vol 19 (3) ◽  
pp. 2175-2185 ◽  
Author(s):  
M. Monge-Palacios ◽  
Homayoon Rafatijo
Keyword(s):  
Ab Initio ◽  
Barrier Height ◽  
Hydrogen Combustion ◽  
Initial Reaction ◽  
Energy Barriers

We have identified a new initial reaction in hydrogen combustion with a low barrier height and thus competitive: 2O2 + H2 → 2HO2.

scholarly journals Energy barriers to anion transport in polyelectrolyte multilayer nanofiltration membranes: Role of intra-pore diffusion

2020 ◽  
Vol 603 ◽  
pp. 117921 ◽  
Author(s):  
Sigyn B. Sigurdardottir ◽  
Ryan M. DuChanois ◽  
Razi Epsztein ◽  
Manuel Pinelo ◽  
Menachem Elimelech
Keyword(s):  
Anion Transport ◽  
Pore Diffusion ◽  
Nanofiltration Membranes ◽  
Energy Barriers ◽  
Polyelectrolyte Multilayer

scholarly journals Crystal structure of (E)-1-(3-benzyl-5-phenyl-1,3-thiazol-2-ylidene)-2-[(E)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydrazin-1-ium bromide

2021 ◽  
Vol 77 (4) ◽  
pp. 420-423
Author(s):  
Shaaban K. Mohamed ◽  
Sahar M. I. Elgarhy ◽  
Alaa A. Hassan ◽  
Güneş Demirtaş ◽  
Joel. T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Dominant Role ◽  
Ion Pairs ◽  
Hirshfeld Surface ◽  
Thiazole Ring ◽  
Dihedral Angles ◽  
Molecular Salt

In the title molecular salt, C26H24N3S+·Br−, the dihedral angles between the thiazole ring and its attached phenyl and benzoyl rings are 54.81 (7) and 85.51 (7)°, respectively. In the crystal, ion pairs are linked by C—H...Br and N—H...Br hydrogen bonds and are connected into helical chains extending along the c-axis direction by weak, electrostatic S...Br− interactions. A Hirshfeld surface analysis was performed, which showed the dominant role of H...H contacts (51.3%).

Probing the role of the conserved β-II turn Pro-76/Gly-77 of mitochondrial cytochrome c

2007 ◽  
Vol 85 (3) ◽  
pp. 366-374 ◽  
Author(s):  
Karen M. Black ◽  
Carmichael J.A. Wallace
Keyword(s):  
Cytochrome C ◽  
Thermal Denaturation ◽  
Biological Activities ◽  
Dihedral Angles ◽  
Mitochondrial Cytochrome ◽  
Peptide Backbone ◽  
Surface Loop ◽  
Polypeptide Backbone ◽  
Mitochondrial Cytochrome C

The loop segment comprising residues 70–84 in mitochondrial cytochrome c serves to direct the polypeptide backbone to permit the functionally required heme Fe – S (Met-80) co-ordination. The primary sequence here is highly conserved, which is something rarely observed in surface loop segments and suggests that its purpose is more complex than its obvious structural role. The β-II turn formed by Pro-76 and Gly-77 is postulated to be key to the redirection of the peptide backbone required to execute the loop. We assessed the importance of Pro-76 and Gly-77 by mutating 1 or both of these residues to alanine such that the range of allowable dihedral angles was altered, and this resulted in significant changes in physicochemical properties and biological activities. We observed structural perturbations using circular dichroism spectroscopy and thermal denaturation studies. Based on these changes, we propose that the Pro-76/Gly-77 β-II turn precisely orients the 70s loop, not only to maintain the backbone orientation required for the formation of the axial heme ligand, but also to provide a complementary surface to physiological partners.

Increased power factors of organic–inorganic nanocomposite thermoelectric materials and the role of energy filtering

2017 ◽  
Vol 5 (30) ◽  
pp. 15891-15900 ◽  
Author(s):  
Zhiming Liang ◽  
Mathias J. Boland ◽  
Kamal Butrouna ◽  
Douglas R. Strachan ◽  
Kenneth R. Graham
Keyword(s):  
Thermoelectric Materials ◽  
Large Energy ◽  
Energy Barriers ◽  
Energy Filtering

Enhancements in the performance of organic–inorganic nanocomposite thermoelectrics may be obtained with both small and large energy barriers at the organic–inorganic interfaces.

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