Surface Reactivity for Chlorination on Chlorinated (5,5) Armchair SWCNT: A Computational Approach

2012 ◽  
Vol 116 (42) ◽  
pp. 22399-22410 ◽  
Author(s):  
Soumen Saha ◽  
Tandabany C. Dinadayalane ◽  
Jane S. Murray ◽  
Danuta Leszczynska ◽  
Jerzy Leszczynski
Keyword(s):  
Surface Reactivity ◽  
Computational Approach ◽  
Armchair Swcnt

Application of Modified Bloch Waves to Image Analysis of Extended Linear Defects

1974 ◽  
Vol 32 ◽  
pp. 402-403
Author(s):  
S. Nakahara ◽  
D. M. Maher
Keyword(s):  
Image Analysis ◽  
Computational Approach ◽  
Dislocation Loops ◽  
Plane Wave Expansion ◽  
Dynamical Equations ◽  
Bloch Waves ◽  
Linear Defects ◽  
Imperfect Crystal ◽  
Localized Defects ◽  
Defective Crystals

Since Head first demonstrated the advantages of computer displayed theoretical intensities from defective crystals, computer display techniques have become important in image analysis. However the computational methods employed resort largely to numerical integration of the dynamical equations of electron diffraction. As a consequence, the interpretation of the results in terms of the defect displacement field and diffracting variables is difficult to follow in detail. In contrast to this type of computational approach which is based on a plane-wave expansion of the excited waves within the crystal (i.e. Darwin representation ), Wilkens assumed scattering of modified Bloch waves by an imperfect crystal. For localized defects, the wave amplitudes can be described analytically and this formulation has been used successfully to predict the black-white symmetry of images arising from small dislocation loops.

Steroid metabolomics: a rapid computational approach for accurate differentiation of inborn disorders of steroidogenesis

2019 ◽  
Author(s):  
Elizabeth S Baranowski ◽  
Sreejita Ghosh ◽  
Cedric HL Shackleton ◽  
Angela E Taylor ◽  
Beverly A Hughes ◽  
...  
Keyword(s):  
Computational Approach

Identification of the genetic signature of vascular calcification in patients with type 2 diabetes mellitus by a computational approach

2020 ◽  
Author(s):  
Francisco Andújar-Vera ◽  
Cristina García-Fontana ◽  
Sheila González-Salvatierra ◽  
Manuel Muñoz-Torres ◽  
Beatriz García-Fontana
Keyword(s):  
Diabetes Mellitus ◽  
Type 2 Diabetes ◽  
Type 2 Diabetes Mellitus ◽  
Vascular Calcification ◽  
Computational Approach ◽  
Genetic Signature

Thermally-Induced Dehydrogenative Coupling of Organosilanes and H-Terminated Silicon Quantum Dots onto Germanane Surfaces

2020 ◽  
Author(s):  
Haoyang Yu ◽  
Alyxandra Thiessen ◽  
Md Asjad Hossain ◽  
Marc Julian Kloberg ◽  
Bernhard Rieger ◽  
...  
Keyword(s):  
2D Materials ◽  
Future Generation ◽  
Optical Devices ◽  
Surface Reactivity ◽  
Organic Monolayers ◽  
Present Contribution ◽  
Thermally Induced ◽  
Dehydrogenative Coupling ◽  
Silicon Quantum Dot ◽  
Covalently Bonded

<div><div><div><p>Covalently bonded organic monolayers play important roles in defining the solution processability, ambient stability, and electronic properties of two-dimensional (2D) materials such as Ge nanosheets (GeNSs); they also hold promise of providing avenues for the fabrication of future generation electronic and optical devices. Functionalization of GeNS normally involves surface moieties linked through covalent Ge−C bonds. In the present contribution we extend the scope of surface linkages to include Si−Ge bonding and present the first demonstration of heteronuclear dehydrocoupling of organosilanes to hydride-terminated GeNSs obtained from the deintercalation and exfoliation of CaGe2. We further exploit this new surface reactivity and demonstrated the preparation of directly bonded silicon quantum dot-Ge nanosheet hybrids.</p></div></div></div>

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

2019 ◽  
Author(s):  
Sayan Mondal ◽  
Gary Tresadern ◽  
Jeremy Greenwood ◽  
Byungchan Kim ◽  
Joe Kaus ◽  
...  
Keyword(s):  
Solid State ◽  
Small Molecules ◽  
Three Dimensional ◽  
Aqueous Solubility ◽  
Computational Approach ◽  
Free Energy Perturbation ◽  
Perturbation Approach ◽  
Energy Perturbation ◽  
State Form ◽  
Good Agreement

<p>Optimizing the solubility of small molecules is important in a wide variety of contexts, including in drug discovery where the optimization of aqueous solubility is often crucial to achieve oral bioavailability. In such a context, solubility optimization cannot be successfully pursued by indiscriminate increases in polarity, which would likely reduce permeability and potency. Moreover, increasing polarity may not even improve solubility itself in many cases, if it stabilizes the solid-state form. Here we present a novel physics-based approach to predict the solubility of small molecules, that takes into account three-dimensional solid-state characteristics in addition to polarity. The calculated solubilities are in good agreement with experimental solubilities taken both from the literature as well as from several active pharmaceutical discovery projects. This computational approach enables strategies to optimize solubility by disrupting the three-dimensional solid-state packing of novel chemical matter, illustrated here for an active medicinal chemistry campaign.</p>

Sign in / Sign up

Export Citation Format

Share Document