Computational vibrational spectroscopy of molecule–surface interactions: what is still difficult and what can be done about it
S Manzhos, M Ihara - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Interactions of molecules with solid surfaces are responsible for key functionalities in a
range of currently actively pursued technologies, including heterogeneous catalysis for …
range of currently actively pursued technologies, including heterogeneous catalysis for …
Material properties particularly suited to be measured with helium scattering: selected examples from 2D materials, van der Waals heterostructures, glassy materials …
Helium Atom Scattering (HAS) and Helium Spin-Echo scattering (HeSE), together helium
scattering, are well established, but non-commercial surface science techniques. They are …
scattering, are well established, but non-commercial surface science techniques. They are …
Elucidating NOx Surface Chemistry at the Anatase (101) Surface in TiO2 Nanoparticles
Understanding NO x chemistry at titania nanoparticle surfaces is important for photocatalytic
environmental remediation processes. We focus on this problem and put forward an …
environmental remediation processes. We focus on this problem and put forward an …
Disentangling multidimensional nonequilibrium dynamics of adsorbates: CO desorption from Cu (100)
K Inoue, K Watanabe, T Sugimoto, Y Matsumoto… - Physical Review Letters, 2016 - APS
Hot carriers at metal surfaces can drive nonthermal reactions of adsorbates. Characterizing
nonequilibrium statistics among various degrees of freedom in an ultrafast time scale is …
nonequilibrium statistics among various degrees of freedom in an ultrafast time scale is …
Vibrational response and motion of carbon monoxide on Cu (100) driven by femtosecond laser pulses: Molecular dynamics with electronic friction
Carbon monoxide on copper surfaces continues to be a fascinating, rich microlab for many
questions evolving in surface science. Recently, hot-electron mediated, femtosecond-laser …
questions evolving in surface science. Recently, hot-electron mediated, femtosecond-laser …
Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu (100)
Lateral interactions between carbon monoxide molecules adsorbed on a copper Cu (100)
surface are investigated via semiclassical initial value representation (SC-IVR) molecular …
surface are investigated via semiclassical initial value representation (SC-IVR) molecular …
Adsorption performance of gC3N4/graphene, and MIL-101(Fe)/graphene for the removal of pharmaceutical contaminants: a molecular dynamics simulation study
The rising presence of drug-related contaminants in water sources is a major environmental
and public health concern. Several studies have addressed the hazardous influence of …
and public health concern. Several studies have addressed the hazardous influence of …
[PDF][PDF] Global analytical potential energy surfaces for high‐resolution molecular spectroscopy and reaction dynamics
R Marquardt, M Quack - Handbook of High‐resolution Spectroscopy, 2011 - ir.ethz.ch
Analytical representations of potential energy hypersurfaces for the nuclear motion in
polyatomic molecules from ab initio theory and experiment are discussed in a general way …
polyatomic molecules from ab initio theory and experiment are discussed in a general way …
The quantum mean square displacement of thermalized CO on Cu (100) in the short time approximation
R Marquardt - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The mean square displacement<(x (t)− x (0)) 2> of the position x of a CO molecule adsorbed
at thermal equilibrium on a Cu (100) substrate and moving along the< 100> direction is …
at thermal equilibrium on a Cu (100) substrate and moving along the< 100> direction is …
Excitation, relaxation, and quantum diffusion of CO on copper
We investigate the effect of intermode coupling and anharmonicity on the excitation and
relaxation dynamics of CO on Cu (100). The nonadiabatic coupling of the adsorbate to the …
relaxation dynamics of CO on Cu (100). The nonadiabatic coupling of the adsorbate to the …