scholarly journals Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

2015 ◽  
Vol 119 (41) ◽  
pp. 23752-23766 ◽  
Author(s):  
Danny E. P. Vanpoucke ◽  
Kurt Lejaeghere ◽  
Veronique Van Speybroeck ◽  
Michel Waroquier ◽  
An Ghysels
Keyword(s):  
Mechanical Properties ◽  
Plane Wave ◽  
Quantum Mechanical ◽  
Periodic Plane

Endless skies and open seas – how birds and fish navigate

Neuroforum ◽  
2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Lisa Spiecker ◽  
Bo Leberecht ◽  
Corinna Langebrake ◽  
Malien Laurien ◽  
Shambhavi Rajendra Apte ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Magnetic Fields ◽  
Home Range ◽  
Environmental Conditions ◽  
Geomagnetic Field ◽  
Visual Cues ◽  
Quantum Mechanical ◽  
The Sun ◽  
Seasonal Migrations ◽  
Research Questions

Abstract Every year, billions of animals leave their home range and start seasonal migrations in order to find more favorable resources and to escape harsh environmental conditions. These round trips often span thousands of kilometers. To successfully navigate along their route, animals rely on various external references. While landmarks and celestial cues like stars or the sun are easy to imagine as guidance on these journeys, using the geomagnetic field for orientation is more elusive. The geomagnetic field is an omnipresent cue, which can be sensed and relied upon by many animals, even when visual cues are sparse. How magnetic fields can be perceived seems to vary between birds and fish. While birds seem to use a mechanism based on the quantum mechanical properties of electron spins, fish may have evolved a compass similar in its function to the technical devises developed by humans. How these mechanisms work precisely and how they are integrated are research questions addressed in SFB 1372.

scholarly journals First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36295-36302
Author(s):  
Zhinan Cao ◽  
Na Jin ◽  
Jinwen Ye ◽  
Xu Du ◽  
Ying Liu
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Al Doping ◽  
First Principles Study

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC.

Periodic plane-wave least-squares reverse time migration for diffractions

Geophysics ◽  
2020 ◽  
Vol 85 (4) ◽  
pp. S185-S198
Author(s):  
Chuang Li ◽  
Jinghuai Gao ◽  
Zhaoqi Gao ◽  
Rongrong Wang ◽  
Tao Yang
Keyword(s):  
Inverse Problem ◽  
Image Quality ◽  
Plane Wave ◽  
Least Squares ◽  
Reverse Time ◽  
Reverse Time Migration ◽  
Time Migration ◽  
Diffraction Imaging ◽  
Periodic Plane

Diffraction imaging is important for high-resolution characterization of small subsurface heterogeneities. However, due to geometry limitations and noise distortion, conventional diffraction imaging methods may produce low-quality images. We have adopted a periodic plane-wave least-squares reverse time migration method for diffractions to improve the image quality of heterogeneities. The method reformulates diffraction imaging as an inverse problem using the Born modeling operator and its adjoint operator derived in the periodic plane-wave domain. The inverse problem is implemented for diffractions separated by a plane-wave destruction filter from the periodic plane-wave sections. Because the plane-wave destruction filter may fail to eliminate hyperbolic reflections and noise, we adopt a hyperbolic misfit function to minimize a weighted residual using an iteratively reweighted least-squares algorithm and thereby reduce residual reflections and noise. Synthetic and field data tests show that the adopted method can significantly improve the image quality of subsalt and deep heterogeneities. Compared with reverse time migration, it produces better images with fewer artifacts, higher resolution, and more balanced amplitude. Therefore, the adopted method can accurately characterize small heterogeneities and provide a reliable input for seismic interpretation in the prediction of hydrocarbon reservoirs.

Intricate spectroscopic profiling, light harvesting studies and other quantum mechanical properties of 3-phenyl-5-isooxazolone using experimental and computational strategies

2020 ◽  
Vol 1203 ◽  
pp. 127461 ◽  
Author(s):  
Y. Sushma Priya ◽  
K. Ramachandra Rao ◽  
P.V. Chalapathi ◽  
A. Veeraiah ◽  
Katta Eswar Srikanth ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Light Harvesting ◽  
Quantum Mechanical
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