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Algorithm and Software for a Quantum Molecular Non-Born-Oppenheimer Model to Predict Molecular Interactions with a Magnetic Field
This invention is an algorithm developed and implemented for a new non-Born-Oppenheimer method for atomic quantum-mechanical calculations to predict fine structure corresponding to atomic transitions for atoms or molecules in a strong magnetic field. This algorithm was programmed and tested in calculations of hydrogen deuteride (HD) in a stationary...
Published: 3/12/2024
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Inventor(s): Ludwik Adamowicz, Monika Stanke
Keywords(s):
Category(s): Technology Classifications > Energy, Cleantech & Environmental > Nuclear, Technology Classifications > Engineering & Physical Sciences > Communications & Networking, Technology Classifications > Engineering & Physical Sciences > Electronics, Technology Classifications > Imaging & Optics > Sensors and Detection, Technology Classifications > Research Tools, Technology Classifications > Software & Information Technology
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Quantum Chemical Methods for Calculations and Computation Implementation
This technology comprises software used to predict the structure and behavior of chemical species, considering quantum effects. This is used to predict atomic fine structures, particle wave functions, vibrational, and rotational states of matter with high accuracy.
Background:
Currently there is a growing need for enhanced and accurate molecular...
Published: 3/12/2024
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Inventor(s): Keeper Sharkey, Ludwik Adamowicz, Sergiy Bubin, Michele Pavanello, Nikita Kirnosov
Keywords(s):
Category(s): Technology Classifications > Materials > Chemicals, Technology Classifications > Software & Information Technology, Technology Classifications > Software & Information Technology > Computer-Aided Design & Engineering
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Algorithm and Software for Predicting Atomic States Using Relativistic Corrections
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This invention is an algorithm developed and implemented for a new non-Born-Oppenheimer method for atomic quantum-mechanical calculations to predict fine structure corresponding to atomic transitions. This algorithm was programmed and tested by comparing calculations with experimental spectra of 3P states of helium and beryllium atoms, with very...
Published: 3/12/2024
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Inventor(s): Ludwik Adamowicz, Monika Stanke, Andrzej Kedziorski
Keywords(s):
Category(s): Technology Classifications > Software & Information Technology, Technology Classifications > Research Tools > Simulators and Modeling Tools, Technology Classifications > Materials > Chemicals
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