Energy Surfaces in Quantum Chemistry

1980 ◽  
pp. 213-214 ◽  
Author(s):  
I. G. Csizmadia
Keyword(s):  
Quantum Chemistry ◽  
Energy Surfaces

Ab Initio Complex Potential Energy Surfaces From Standard Quantum Chemistry Packages

2017 ◽  
pp. 321-346 ◽  
Author(s):  
Arie Landau ◽  
Debarati Bhattacharya ◽  
Idan Haritan ◽  
Anael Ben-Asher ◽  
Nimrod Moiseyev
Keyword(s):  
Potential Energy ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Standard Quantum ◽  
Energy Surfaces

Bridging the gap between laboratory astrophysics and quantum chemistry: The concept of potential energy surfaces

2019 ◽  
Vol 15 (S350) ◽  
pp. 61-64
Author(s):  
C. M. R. Rocha
Keyword(s):  
Potential Energy ◽  
Quantum Chemistry ◽  
Potential Energy Surfaces ◽  
Laboratory Astrophysics ◽  
Molecular Potential ◽  
Molecular Potential Energy ◽  
Energy Surfaces ◽  
Observational Techniques ◽  
The Universe

AbstractAn exotic molecular inventory exists in space. While some species have well-known terrestrial analogs, others are very reactive and can hardly survive in the laboratory timely to allow for their characterization. With an eye toward these latter, we highlight in this contribution the role of quantum chemistry in providing astrochemically relevant data where experiment struggles. Special attention is given to the concept of molecular potential energy surfaces (PESs), a key aspect in theoretical chemical physics, and the possible dynamical attributes taken therefrom. As case studies, we outline our current efforts in obtaining global PESs of carbon clusters. It is thus hoped that, with such an active synergy between theoretical chemistry and state-of-the-art experimental/observational techniques (the pillars to the modern laboratory astrophysics), scientists may gather the required knowledge to explain the origins, abundances and the driving force toward molecular complexity in the Universe.

scholarly journals Choosing the right molecular machine learning potential

2021 ◽  
Author(s):  
Max Pinheiro Jr ◽  
Fuchun Ge ◽  
Nicolas Ferré ◽  
Pavlo O. Dral ◽  
Mario Barbatti
Keyword(s):  
Machine Learning ◽  
Potential Energy ◽  
Quantum Chemistry ◽  
Potential Energy Surfaces ◽  
Reaction Rates ◽  
Learning Potential ◽  
Physicochemical Processes ◽  
The Right ◽  
Energy Surfaces ◽  
Insight Into

Quantum-chemistry simulations based on potential energy surfaces of molecules provide invaluable insight into the physicochemical processes at the atomistic level and yield such important observables as reaction rates and spectra....

scholarly journals Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality

2019 ◽  
Vol 123 (20) ◽  
pp. 4486-4499 ◽  
Author(s):  
Silvia Amabilino ◽  
Lars A. Bratholm ◽  
Simon J. Bennie ◽  
Alain C. Vaucher ◽  
Markus Reiher ◽  
...  
Keyword(s):  
Virtual Reality ◽  
Potential Energy ◽  
Quantum Chemistry ◽  
Potential Energy Surfaces ◽  
Neural Nets ◽  
Reactive Potential ◽  
Energy Surfaces

Use of fractals to describe microstructures of porous thick-film platinum electrodes

1992 ◽  
Vol 50 (1) ◽  
pp. 314-315
Author(s):  
Steven D. Toteda
Keyword(s):  
Fractal Dimension ◽  
Power Plants ◽  
Electrical Response ◽  
Cubic Phase ◽  
Platinum Electrodes ◽  
Fine Grained ◽  
Impedance Response ◽  
Platinum Particles ◽  
Energy Surfaces ◽  
Highly Porous

Zirconia oxygen sensors, in such applications as power plants and automobiles, generally utilize platinum electrodes for the catalytic reaction of dissociating O2 at the surface. The microstructure of the platinum electrode defines the resulting electrical response. The electrode must be porous enough to allow the oxygen to reach the zirconia surface while still remaining electrically continuous. At low sintering temperatures, the platinum is highly porous and fine grained. The platinum particles sinter together as the firing temperatures are increased. As the sintering temperatures are raised even further, the surface of the platinum begins to facet with lower energy surfaces. These microstructural changes can be seen in Figures 1 and 2, but the goal of the work is to characterize the microstructure by its fractal dimension and then relate the fractal dimension to the electrical response. The sensors were fabricated from zirconia powder stabilized in the cubic phase with 8 mol% percent yttria. Each substrate was sintered for 14 hours at 1200°C. The resulting zirconia pellets, 13mm in diameter and 2mm in thickness, were roughly 97 to 98 percent of theoretical density. The Engelhard #6082 platinum paste was applied to the zirconia disks after they were mechanically polished ( diamond). The electrodes were then sintered at temperatures ranging from 600°C to 1000°C. Each sensor was tested to determine the impedance response from 1Hz to 5,000Hz. These frequencies correspond to the electrode at the test temperature of 600°C.

Quantum Chemistry.

1958 ◽  
Vol 17 (3_4) ◽  
pp. 279-280
Author(s):  
Th. Förster
Keyword(s):  
Quantum Chemistry
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