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Theoretical Chemistry

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  • Highly Accurate Results at Low Computational Cost

    Nuclear magnetic resonance (NMR) is one of the most important analytical techniques used in chemical, pharmaceutical, and biomedical research as well as in materials sciences. It provides detailed information about the structures of molecules in solution, which is, however, indirect. Hence, research more

  • 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

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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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