Philip Shushkov
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View article: O<sub>2</sub> Reduction at a DMSO/Cu(111) Model Battery Interface
O<sub>2</sub> Reduction at a DMSO/Cu(111) Model Battery Interface Open
To develop a better understanding of electrochemical O2 reduction in nonaqueous solvents, we apply two-photon photoelectron spectroscopy to probe the dynamics of O2 reduction at a DMSO/Cu(111) model battery interface. By analyzing the temp…
View article: $\mathrm{O_2}$ reduction at a DMSO/Cu(111) model battery interface
$\mathrm{O_2}$ reduction at a DMSO/Cu(111) model battery interface Open
In order to develop a better understanding of electrochemical $\mathrm{O_2}$ reduction in non-aqueous solvents, we apply two-photon photoelectron spectroscopy to probe the dynamics of $\mathrm{O_2}$ reduction at a DMSO/Cu(111) model batter…
View article: Global Phylogeny of the Brassicaceae Provides Important Insights into Gene Discordance
Global Phylogeny of the Brassicaceae Provides Important Insights into Gene Discordance Open
The mustard family (Brassicaceae) is a scientifically and economically important family, containing the model plant Arabidopsis thaliana and numerous crop species that feed billions worldwide. Despite its relevance, most published family p…
View article: Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches
Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches Open
We address the calculation of microcanonical reaction rates for processes involving significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both with and without electronically non-adiabatic transitions. After ill…
View article: xtb version 6.2.3
xtb version 6.2.3 Open
Semiempirical Extended Tight-Binding Program Package Maintenance and bugfix release. Thanks to Jan Unsleber for contributing to this release. Bugfix: JSON dump did not return correct version number Bugfix: Sign error in printout for GFN1-x…
View article: Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature
Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature Open
We extend the coupled-cluster method to correlated quantum dynamics of both closed and open systems at finite temperatures using the thermofield formalism. The approach expresses the time-dependent density matrix in an exponential ansatz a…
View article: Publisher Correction: Direct dioxygen evolution in collisions of carbon dioxide with surfaces
Publisher Correction: Direct dioxygen evolution in collisions of carbon dioxide with surfaces Open
View article: Direct dioxygen evolution in collisions of carbon dioxide with surfaces
Direct dioxygen evolution in collisions of carbon dioxide with surfaces Open
The intramolecular conversion of CO 2 to molecular oxygen is an exotic reaction, rarely observed even with extreme optical or electronic excitation means. Here we show that this reaction occurs readily when CO 2 ions scatter from solid sur…
View article: Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping
Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping Open
Employing the recently developed isomorphic Hamiltonian framework for including nuclear quantum effects in mixed quantum-classical nonadiabatic dynamics, we present a flux-side formulation of state-resolved thermal reaction rates for ring-…
View article: Resolving the backbone of the Brassicaceae phylogeny for investigating trait diversity
Resolving the backbone of the Brassicaceae phylogeny for investigating trait diversity Open
Summary The Brassicaceae family comprises c . 4000 species including economically important crops and the model plant Arabidopsis thaliana . Despite their importance, the relationships among major lineages in the family remain unresolved, …
View article: Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics
Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics Open
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is intr…
View article: Path-Integral Isomorphic Hamiltonian for Including Nuclear Quantum Effects in Non-adiabatic Dynamics
Path-Integral Isomorphic Hamiltonian for Including Nuclear Quantum Effects in Non-adiabatic Dynamics Open
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is intr…