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pro vyhledávání: '"Habershon, Scott"'
Predicting the degradation processes of molecules over long timescales is a key aspect of industrial materials design. However, it is made computationally challenging by the need to construct large networks of chemical reactions that are relevant to
Externí odkaz:
http://arxiv.org/abs/2403.08657
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional models fo
Externí odkaz:
http://arxiv.org/abs/2305.17944
Autor:
Stark, Wojciech G., Westermayr, Julia, Douglas-Gallardo, Oscar A., Gardner, James, Habershon, Scott, Maurer, Reinhard J.
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction design, but
Externí odkaz:
http://arxiv.org/abs/2305.10873
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the nonadiabatic effec
Externí odkaz:
http://arxiv.org/abs/2212.00518
Autor:
Gardner, James, Douglas-Gallardo, Oscar A., Stark, Wojciech G., Westermayr, Julia, Janke, Svenja M., Habershon, Scott, Maurer, Reinhard J.
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development, code sharing
Externí odkaz:
http://arxiv.org/abs/2202.12925
Akademický článek
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Akademický článek
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Publikováno v:
Phys. Rev. E 93, 043305 (2016)
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computat
Externí odkaz:
http://arxiv.org/abs/1512.08206
Publikováno v:
Journal of Chemical Physics; 2/14/2023, Vol. 158 Issue 6, p1-13, 13p