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 …

Material properties particularly suited to be measured with helium scattering: selected examples from 2D materials, van der Waals heterostructures, glassy materials …

B Holst, G Alexandrowicz, N Avidor… - Physical Chemistry …, 2021 - pubs.rsc.org
Helium Atom Scattering (HAS) and Helium Spin-Echo scattering (HeSE), together helium
scattering, are well established, but non-commercial surface science techniques. They are …

Elucidating NOx Surface Chemistry at the Anatase (101) Surface in TiO2 Nanoparticles

L Mino, M Cazzaniga, F Moriggi… - The Journal of Physical …, 2022 - ACS Publications
Understanding NO x chemistry at titania nanoparticle surfaces is important for photocatalytic
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 …

Vibrational response and motion of carbon monoxide on Cu (100) driven by femtosecond laser pulses: Molecular dynamics with electronic friction

R Scholz, S Lindner, I Lončarić, JC Tremblay, JI Juaristi… - Physical Review B, 2019 - APS
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 …

Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu (100)

M Ceotto, D Dell'Angelo, GF Tantardini - The Journal of chemical …, 2010 - pubs.aip.org
Lateral interactions between carbon monoxide molecules adsorbed on a copper Cu (100)
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

Q Ibrahim, S Gharbia - Scientific Reports, 2024 - nature.com
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 …

[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 …

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 …

Excitation, relaxation, and quantum diffusion of CO on copper

JC Tremblay, G Füchsel, P Saalfrank - Physical Review B—Condensed Matter …, 2012 - APS
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 …