Assessing the Role of Water on the Electronic Structure and Vibrational Spectra of Monohydrated l-Aspartic Acid Crystals

2013 ◽  
Vol 13 (11) ◽  
pp. 4844-4851 ◽  
Author(s):  
A. M. Silva ◽  
S. N. Costa ◽  
B. P. Silva ◽  
V. N. Freire ◽  
U. L. Fulco ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Aspartic Acid ◽  
Vibrational Spectra

Electronic Nature of B-H-B Bridges and Their Manifestation in Vibrational Spectra of 11-Vertex nido-Carbaboranes

2007 ◽  
Vol 72 (12) ◽  
pp. 1659-1675 ◽  
Author(s):  
Larissa A. Leites ◽  
Elena G. Kononova ◽  
Sergey S. Bukalov
Keyword(s):  
Electronic Structure ◽  
Density Function ◽  
Electron Density ◽  
Vibrational Spectra ◽  
Vibrational Modes ◽  
Aim Analysis ◽  
Electronic Nature ◽  
Electron Density Function ◽  
B3lyp Calculations

AIM analysis of electron density function based on the results of DFT B3LYP calculations was carried out for six 11-vertex nido-carbaboranes containing B-H-B bridges. The vibrational modes of B-H-B bridges were investigated experimentally and theoretically. The results obtained allowed some conclusions about the electronic structure of the species studied and the role of B-H-B bridges in the cage bonding pattern.

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

scholarly journals Studies on the role of actin's aspartic acid 3 and aspartic acid 11 using oligodeoxynucleotide-directed site-specific mutagenesis.

1988 ◽  
Vol 263 (36) ◽  
pp. 19662-19669
Author(s):  
T L Solomon ◽  
L R Solomon ◽  
L S Gay ◽  
P A Rubenstein
Keyword(s):  
Aspartic Acid ◽  
Site Specific

Site-projected electronic structure of two-dimensional Ti3C2MXene: the role of the surface functionalization groups

2016 ◽  
Vol 18 (45) ◽  
pp. 30946-30953 ◽  
Author(s):  
Damien Magne ◽  
Vincent Mauchamp ◽  
Stéphane Célérier ◽  
Patrick Chartier ◽  
Thierry Cabioc'h
Keyword(s):  
Electronic Structure ◽  
Surface Functionalization ◽  
Chemical Bonding ◽  
Surface Groups ◽  
Two Dimensional ◽  
Object Level

The role of the surface groups in chemical bonding in two dimensional Ti3C2is evidenced at the nano-object level.

scholarly journals Stoichiometry and disorder influence over electronic structure in nanostructured VOx films

2021 ◽  
Vol 23 (1) ◽  
Author(s):  
A. D’Elia ◽  
S. J. Rezvani ◽  
N. Zema ◽  
F. Zuccaro ◽  
M. Fanetti ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Distorted Octahedral Geometry ◽  
Edge Structure ◽  
Distorted Octahedral ◽  
X Ray Absorption ◽  
Complex Matter ◽  
Nanometric Size

AbstractWe present and discuss the role of nanoparticles size and stoichiometry over the local atomic environment of nanostructured VOx films. The samples have been characterized in situ using X-ray absorption near-edge structure (XANES) spectroscopy identifying the stoichiometry-dependent fingerprints of disordered atomic arrangement. In vanadium oxides, the ligand atoms arrange according to a distorted octahedral geometry depending on the oxidation state, e.g. trigonal distortion in V2O3 and tetragonal distortion in bulk VO2. We demonstrate, taking VO2 as a case study, that as a consequence of the nanometric size of the nanoparticles, the original ligands symmetry of the bulk is broken resulting in the coexistence of a continuum of distorted atomic conformations. The resulting modulation of the electronic structure of the nanostructured VOx as a function of the oxygen content reveals a stoichiometry-dependent increase of disorder in the ligands matrix. This work shows the possibility to produce VOx nanostructured films accessing new disordered phases and provides a unique tool to investigate the complex matter.

Role of the conserved histidine and aspartic acid residues in activity and stabilization of human gelatinase B: An example of matrix metalloproteinases

1995 ◽  
Vol 14 (7) ◽  
pp. 527-535 ◽  
Author(s):  
Tayebeh Pourmotabbed ◽  
Jacob A. Aelion ◽  
David Tyrrell ◽  
Karen A. Hasty ◽  
Chun Hui Bu ◽  
...  
Keyword(s):  
Matrix Metalloproteinases ◽  
Aspartic Acid ◽  
Gelatinase B
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