A new computational approach to the study of epitaxy: the calcite/dolomite case

CrystEngComm ◽  
2017 ◽  
Vol 19 (28) ◽  
pp. 3939-3946 ◽  
Author(s):  
M. Bruno ◽  
F. R. Massaro ◽  
M. Rubbo
Keyword(s):  
Computational Approach ◽  
Interfacial Energies

A new way to determine the adhesion and interfacial energies in epitaxial systems is presented.

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

An Institutional Vocabulary for Sustainability. The Computational Approach

2018 ◽  
Vol 63 (1) ◽  
pp. 59-78
Author(s):  
Adela Fofiu ◽  
◽  
Raluca Igreţ ◽  
Keyword(s):  
Computational Approach

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>

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