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Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations br

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Coupling vibrational ion spectroscopy with highresolution ion mobility separation offers a promising approach for detailed analysis of biomolecules in the gas phase. Improvements in the ion mobility technology have made it possible to separate isomers with ...

AMER CHEMICAL SOC2022

Vibrational Sum Frequency Scattering in Absorptive Media: A Theoretical Case Study of Nano-objects in Water

Sylvie Roke, Saranya Pullanchery Sankara Narayanan, Sergey Kulik

The structures of interfaces of nano- and microscale objects in an aqueous solution are important for a wide variety of physical, chemical, and biological processes. Vibrational sum frequency (SF) scattering has emerged as a useful and unique probe of the ...

AMER CHEMICAL SOC2020

The mid-infrared spectrum can be recorded from almost any material, making mid-infrared spectroscopy an extremely important and widely used sample characterization and analysis technique. However, sensitive photoconductive detectors operate primarily in th ...

OPTICAL SOC AMER2020

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Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very costly, especially ...

2019

Quantum-state-resolved reactivity of overtone excited CH4 on Ni(111): Comparing experiment and theory

Rainer Beck, Phil Morten Hundt, Maarten Eduard van Reijzen

Quantum state resolved reactivity measurements probe the role of vibrational symmetry on the vibrational activation of the dissociative chemisorption of CH4 on Ni(111). IR-IR double resonance excitation in a molecular beam was used to prepare CH4 in three ...

American Institute of Physics2017

We measure UV and IR spectra in the gas phase for EuOH+, EuCl+, and TbO+ ions, which are produced by an electrospray ionization source and cooled to similar to 10 K in a cold, 22-pole ion trap. The UV photodissociation (UVPD) spectra of these ions show a n ...

American Chemical Society2017

MATHICSE Technical Report : Using separable non-negative matrix factorization techniques for the analysis of time-resolved Raman spectra

Robert Gerhard Jérôme Luce

The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the co ...

MATHICSE2016

Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra

Robert Gerhard Jérôme Luce

Sage Publications Inc2016

The Negligible Role of C-H Stretch Excitation in the Physisorption of CH4 on Pt(111)

Rainer Beck, Li Chen, Helen Jane Chadwick, Hirokazu Ueta

We report a molecular beam study of the effect of vibrational excitation on the physisorption of methane on a Pt(111) surface. Our experiments use a continuous molecular beam of CH4, prepared in its antisymmetic C-H stretch mode ν3 by infrared laser pumpin ...

American Chemical Society2015

Conformational Structures of a Decapeptide Validated by First Principles Calculations and Cold Ion Spectroscopy

Thomas Rizzo, Vladimir Kopysov, Natalia Nagornova, Robert Benny Gerber

Calculated structures of the two most stable conformers of a protonated decapeptide gramicidin S in the gas phase have been validated by comparing the vibrational spectra, calculat- ed from first- principles and measured in a wide spectral range using infr ...

Wiley-V C H Verlag Gmbh2015