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Theoretical Chemistry

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  • Closing in on the elusive rotational-vibrational CH5+ spectra

    Protonated methane, a.k.a. CH5+, is a highly unusual molecule that scientists and astronomers suspect may be found within the interstellar medium where stars and planets are formed. To identify molecules on Earth or in outer space, scientists typically record the spectrum of light absorbed -- each m more

  • Physicists discover flaws in superconductor theory

    University of Houston physicists report finding major theoretical flaws in the generally accepted understanding of how a superconductor traps and holds a magnetic field. More than 50 years ago, C.P. Bean, a scientist at General Electric, developed a theoretical explanation known as the "Bean Model" more

  • Supercomputer provides new insights into the vibrations of water

    Using Terahertz spectroscopy, RUB-chemists recently detected the surprisingly long-ranged influence of solvated biomolecules on the “dance” of surrounding water molecules. With extensive simulations on a supercomputer, they now succeeded in describing this choreography in detail. In the virtual labo more

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Theoretical chemistry

Theoretical chemistry Theoretical chemistry involves the use of physics to explain or predict chemical phenomena. In recent years, it has consisted primarily of quantum chemistry , i.e., the application of quantum mechanics to problems in chemi ... more


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