Löwdin orthogonalization as a minimum energy perturbation

1975 ◽  
Vol 62 (7) ◽  
pp. 2745-2746 ◽  
Author(s):  
John G. Aiken ◽  
Hans B. Jonassen ◽  
Haven S. Aldrich
Keyword(s):  
Minimum Energy ◽  
Löwdin Orthogonalization ◽  
Energy Perturbation

Erratum: Löwdin orthogonalization as a minimum energy perturbation

1975 ◽  
Vol 63 (6) ◽  
pp. 2772-2772 ◽  
Author(s):  
John G. Aiken ◽  
Hans B. Jonassen ◽  
Haven S. Aldrich
Keyword(s):  
Minimum Energy ◽  
Löwdin Orthogonalization ◽  
Energy Perturbation

Minimum Energy Wind Dependent Optimised Path Generation for Multirotors

2021 ◽  
Author(s):  
Alexander McConville ◽  
Colin Greatwood ◽  
Duncan Hine ◽  
Peiman Moradi ◽  
Thomas S. Richardson
Keyword(s):  
Minimum Energy ◽  
Path Generation

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>

Instant and Persistent Hydrogen Production Using Nano High Entropy Catalyst

2019 ◽  
Author(s):  
Nirmal Kumar ◽  
Subramanian Nellaiappan ◽  
Ritesh Kumar ◽  
Kirtiman Deo Malviya ◽  
K. G. Pradeep ◽  
...  
Keyword(s):  
Formic Acid ◽  
Minimum Energy ◽  
High Entropy Alloy ◽  
Hydrogen Energy ◽  
High Entropy ◽  
Electro Oxidation ◽  
The Individual ◽  
Novel Catalyst ◽  
Cell Anode ◽  
Fuel Cell Anode

<div>Renewable harvesting clean and hydrogen energy using the benefits of novel multicatalytic materials of high entropy alloy (HEA equimolar Cu-Ag-Au-Pt-Pd) from formic acid with minimum energy input has been achieved in the present investigation. The synthesis effect of pristine elements in the HEA drives the electro-oxidation reaction towards non-carbonaceous pathway . The atomistic simulation based on DFT rationalize the distinct lowering of the d-band center for the individual atoms in the HEA as compared to the pristine counterparts. This catalytic activity of the HEA has also been extended to methanol electro-oxidation to show the unique capability of the novel catalyst. The nanostructured HEA, properties using a combination of casting and cry omilling techniques can further be utilized as fuel cell anode in direct formic acid/methanol fuel cells (DFFE).<br></div>

Laplace watershed segmentation based on minimum energy

2009 ◽  
Vol 29 (2) ◽  
pp. 462-464 ◽  
Author(s):  
Hui-jun FENG ◽  
Bin CHEN ◽  
Xiang-hui ZHAO ◽  
Fan XIA
Keyword(s):  
Minimum Energy ◽  
Watershed Segmentation
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