Publication

Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations

Publications associées (66)

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We investigate the performance of on-the-fly ab initio (OTF-AI) semiclassical dynamics combined with the thawed Gaussian approximation (TGA) for computing vibrationally resolved absorption and photoelectron spectra. Ammonia is used as a prototype of floppy ...

American Chemical Society2015

Photophysical and Computational Analysis of a Symmetrical Fluorene-Based Janus Dione Derivative

Alma Rosa Morales Morales

Molecular symmetry plays an important role in the physical characteristics and spectra of a molecule. However, experimental results can sometimes be counterintuitive due to unpredictable properties of a molecule. Photophysical characterization of a centros ...

American Chemical Society2015

Cryogenically cooled octupole ion trap for spectroscopy of biomolecular ions

Vladimir Kopysov

We present here the design of a linear octupole ion trap, suitable for collisional cryogenic cooling and spectroscopy of large ions. The performance of this trap has been assessed using ultraviolet (UV) photofragmentation spectroscopy of protonated dipepti ...

Amer Inst Physics2014

On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

Jiri Vanicek, Miroslav Sulc, Marius Wehrle

Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of ...

American Institute of Physics2014

Resonant-Enhanced Spectroscopy of Molecular Rotations with a Scanning Tunneling Microscope

Harald Brune, François Patthey, Donat Fabian Natterer

We use rotational excitation spectroscopy with a scanning tunneling microscope to investigate the rotational properties of molecular hydrogen and its isotopes physisorbed on the surfaces of graphene and hexagonal boron nitride (h-BN), grown on Ni(111), Ru( ...

Amer Chemical Soc2014

High Temperature Behavior of Nano-Structured Ceramic Composites Studied by Mechanical Spectroscopy

Mehdi Mazaheri

Silicon nitride based ceramics (SiAlONs); tetragonal polycrystalline zirconia (3Y‐TZP); alumina and their composites reinforced with different amount of multi‐ walled carbon‐nanotubes (CNTs) have been processed by Spark Plasma Sintering (SPS). High tempera ...

EPFL2013

Plasma radiation for atmospheric entry at Titan: Emission spectroscopy measurements and numerical rebuilding

Pénélope Leyland, Raffaello Sobbia

Emission spectroscopy measurements on a plasma representative of Titan atmosphere composition were obtained in the Inductively Coupled Plasma wind tunnel facility (VKI-Minitorch) at the von Karman Institute in Belgium. Temperatures ranged from 3600 to 5000 ...

Cambridge University Press2013

The dynamics and bonding of the complex hydrides LiBH4 and LiAlH4 have been investigated by vibrational spectroscopy. The combination of infrared, Raman, and inelastic neutron scattering (INS) spectroscopies on hydrided and deuterided samples reveals a com ...

2011

Origin of electronic absorption spectra of MLCT-excited and one-electron reduced 2,2′-bipyridine and 1,10-phenanthroline complexes

Majed Chergui, Andrea Cannizzo, Amal El Nahhas, Cristina Consani

UV–Vis absorption spectra of one-electron reduction products and 3MLCT excited states of [ReICl(CO)3(N,N)] (N,N = 2,2′-bipyridine, bpy; 1,10-phenanthroline, phen) have been measured by low-temperature spectroelectrochemistry and UV–Vis transient absorption ...

2011

Origin of electronic absorption spectra of MLCT-excited and one-electron reduced 2,2 '-bipyridine and 1,10-phenanthroline complexes

Majed Chergui, Andrea Cannizzo, Amal El Nahhas, Cristina Consani

UV-Vis absorption spectra of one-electron reduction products and (MLCT)-M-3 excited states of [(ReCl)-Cl-I(CO)(3)-(N, N)] (N, N = 2,2'-bipyridine, bpy; 1,10-phenanthroline, phen) have been measured by low-temperature spectroelectrochemistry and UV-Vis tran ...

Elsevier2011

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