The structures of cationic gold clusters probed by far-infrared spectroscopy

2020 ◽  
Vol 22 (20) ◽  
pp. 11572-11577 ◽  
Author(s):  
Piero Ferrari ◽  
Gao-Lei Hou ◽  
Olga V. Lushchikova ◽  
Florent Calvo ◽  
Joost M. Bakker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Far Infrared ◽  
Gold Clusters ◽  
Far Infrared Spectroscopy ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation ◽  
Cationic Gold

Far-infrared multiple photon dissociation spectroscopy is used in combination with density functional theory calculations to determine the structures of isolated Aun+ (n ≤ 9) clusters.

Structural analysis of bioinspired nano materials with synchrotron far IR spectroscopy

2016 ◽  
Vol 18 (16) ◽  
pp. 11467-11473 ◽  
Author(s):  
Rania S. Seoudi ◽  
Annette Dowd ◽  
Brian J. Smith ◽  
Adam Mechler
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Structural Analysis ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Far Infrared ◽  
Nano Materials ◽  
Far Infrared Spectroscopy ◽  
Functional Theory ◽  
The Core

Synchrotron far-infrared spectroscopy was used in conjunction with density functional theory vibrational analysis to ascertain the core structure of self-assembled fibrous superstructures formed by unnatural β3-tripeptides.

scholarly journals Microhydration of PAH+ cations: evolution of hydration network in naphthalene+-(H2O)n clusters (n ≤ 5)

2018 ◽  
Vol 9 (8) ◽  
pp. 2301-2318 ◽  
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Size Selected Clusters

The evolution of the microhydration network around a prototypical PAH+ cation is determined by infrared spectroscopy of size-selected clusters and density functional theory calculations.

scholarly journals Spectroscopic identification of fragment ions of DNA/RNA building blocks: the case of pyrimidine

2020 ◽  
Vol 22 (30) ◽  
pp. 17275-17290
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Functional Theory ◽  
Fragment Ions ◽  
Sequential Loss ◽  
Spectroscopic Identification

The structure of the predominant fragments of the fundamental pyrimidine cation arising from sequential loss of HCN are identified by infrared spectroscopy of tagged ions and dispersion-corrected density functional theory calculations.

scholarly journals Microhydration of protonated biomolecular building blocks: protonated pyrimidine

2020 ◽  
Vol 22 (23) ◽  
pp. 13092-13107
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Protonation Site ◽  
Functional Theory

The protonation site and evolution of the hydration network in microsolvated protonated pyrimidine clusters, H+Pym–(H2O)n with n = 1–4, has been explored by infrared spectroscopy and density functional theory calculations.

scholarly journals Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

2016 ◽  
Vol 18 (8) ◽  
pp. 6291-6300 ◽  
Author(s):  
Xiaojun Li ◽  
Pieterjan Claes ◽  
Marko Haertelt ◽  
Peter Lievens ◽  
Ewald Janssens ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Far Infrared ◽  
Silicon Cluster ◽  
Silicon Clusters ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation ◽  
Niobium Doped ◽  
Doped Silicon

The structures of niobium doped silicon cluster cations are determined by a combination of infrared multiple photon dissociation spectroscopy and density functional theory calculations.

An octacoordinated Nb atom in the NbAl8H8+ cluster

2021 ◽  
Author(s):  
Piero Ferrari ◽  
Hung Tan Pham ◽  
Jan Vanbuel ◽  
Andre Fielicke ◽  
Minh T. Nguyen ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Molecular Beam ◽  
Density Functional Theory Calculations ◽  
High Symmetry ◽  
Functional Theory

The NbAl8H8+ cluster was formed in a molecular beam and characterized by mass spectrometry and infrared spectroscopy. Density functional theory calculations showed that its lowest-energy isomer is a high symmetry...

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