Zobrazeno 1 - 10
of 9 162
pro vyhledávání: '"Rudge A"'
Autor:
Preston, Riley J., Ke, Yaling, Rudge, Samuel L., Hertl, Nils, Borrelli, Raffaele, Maurer, Reinhard J., Thoss, Michael
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules from metal su
Externí odkaz:
http://arxiv.org/abs/2410.05142
We explore the role of molecular vibrations in the chirality-induced spin selectivity (CISS) effect in the context of charge transport through a molecular nanojunction. We employ a mixed quantum-classical approach that combines Ehrenfest dynamics for
Externí odkaz:
http://arxiv.org/abs/2408.16082
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum approaches. Pr
Externí odkaz:
http://arxiv.org/abs/2406.03329
Autor:
Rudge, Samuel L., Kaspar, Christoph, Grether, Robin L., Wolf, Steffen, Stock, Gerhard, Thoss, Michael
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees of freedo
Externí odkaz:
http://arxiv.org/abs/2402.13161
Partially molten rock is a densely packed, melt-saturated, granular medium, but it has seldom been considered in these terms. In this manuscript, we extend the continuum theory of partially molten rock to incorporate the physics of granular media. Ou
Externí odkaz:
http://arxiv.org/abs/2309.09688
Autor:
Rudge, John F., McKenzie, Dan
Publikováno v:
Journal of Fluid Mechanics, Volume 989, 25 June 2024, A2
Symmetry-breaking bifurcations, where a flow state with a certain symmetry undergoes a transition to state with a different symmetry, are ubiquitous in fluid mechanics. Much can be understood about the nature of these transitions from symmetry alone,
Externí odkaz:
http://arxiv.org/abs/2309.05562
From core to atmosphere, the oxidation states of elements in a planet shape its character. Oxygen fugacity (fO$_2$) is one parameter indicating these likely oxidation states. The ongoing search for atmospheres on rocky exoplanets benefits from unders
Externí odkaz:
http://arxiv.org/abs/2308.09505
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-12 (2024)
Abstract Phage predation is generally assumed to reduce microbial proliferation while not contributing to the spread of antibiotic resistance. However, this assumption does not consider the effect of phage predation on the spatial organization of dif
Externí odkaz:
https://doaj.org/article/5d6e6b1ee2cb42b8be7f31653442531e
A new approach to calculating current-induced forces in charge transport through nanosystems is introduced. Starting from the fully quantum mechanical hierarchical equations of motion formalism, a timescale separation between electronic and vibration
Externí odkaz:
http://arxiv.org/abs/2211.14215
Nominally anhydrous minerals in rocky planet mantles can sequester oceans of water as a whole, giving a constraint on bulk water inventories. Here we predict mantle water capacities from the thermodynamically-limited solubility of water in their cons
Externí odkaz:
http://arxiv.org/abs/2207.00014