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Browsing by Subject "Car–Parrinello molecular dynamics"

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Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases

Frank, Irmgard; Nadimi, Ebrahim (Basel : MDPI, 2021)

Electrolysis is potentially a valuable tool for cleansing waste water. One might even hope that it is possible to synthesize valuable products in this way. The question is how the reaction conditions can be chosen to obtain ...
Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?

Rohloff, Erik; Rudolph, Dominik A.; Strolka, Onno; Frank, Irmgard (New York, NY : Wiley, 2022)

Is a classical description of nuclear motion sufficient when describing chemical reactions and spectra? This question is interesting because many researchers use a classical description of nuclear motion in molecular ...
Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution

Büchel, Ralf C.; Rudolph, Dominik A.; Frank, Irmgard (New York, NY [u.a.] : Wiley, 2021)

To be accepted by the community, the claim that nuclear motion has to be treated classically must be tested for all kinds of phenomena. For the moment we claim that in a quantum chemical calculation, a classical description ...
Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster

Frank, Irmgard (Basel : MDPI, 2023)

The assumption that nuclear motion is classical explains many phenomena. The problems of Schrödinger’s cat and the EPR paradoxon do not exist in a perfectly deterministic theory. All it needs is to describe nuclear motion ...

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Browsing by Subject "Car–Parrinello molecular dynamics"

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