scholarly journals Microsolvation of Zn cations: infrared multiple photon dissociation spectroscopy of Zn+(H2O)n (n = 2–35)

2021 ◽  
Vol 23 (5) ◽  
pp. 3627-3636
Author(s):  
Ethan M. Cunningham ◽  
Thomas Taxer ◽  
Jakob Heller ◽  
Milan Ončák ◽  
Christian van der Linde ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Irmpd Spectroscopy ◽  
Infrared Multiple Photon Dissociation

The structures, along with solvation evolution, of size-selected Zn+(H2O)n (n = 2–35) complexes have been determined by combining infrared multiple photon photodissociation (IRMPD) spectroscopy and density functional theory.

scholarly journals Infrared photodissociation spectroscopy of di-manganese oxide cluster cations

2019 ◽  
Vol 21 (43) ◽  
pp. 23922-23930 ◽  
Author(s):  
Nina Zimmermann ◽  
Thorsten M. Bernhardt ◽  
Joost M. Bakker ◽  
Uzi Landman ◽  
Sandra M. Lang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Manganese Oxide ◽  
Geometric Structure ◽  
Density Functional ◽  
Oxide Cluster ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation

Infrared multiple-photon dissociation (IR-MPD) spectroscopy and density functional theory (DFT) calculations have been employed to elucidate the geometric structure of a series of di-manganese oxide clusters Mn2Ox+ (x = 4–7).

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.

scholarly journals Correction: Zn2+ and Cd2+ cationized serine complexes: infrared multiple photon dissociation spectroscopy and density functional theory investigations

2017 ◽  
Vol 19 (27) ◽  
pp. 18100-18101
Author(s):  
Rebecca A. Coates ◽  
Georgia C. Boles ◽  
Christopher P. McNary ◽  
Giel Berden ◽  
Jos Oomens ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation ◽  
Phys Chem Chem Phys

Correction for ‘Zn2+ and Cd2+ cationized serine complexes: infrared multiple photon dissociation spectroscopy and density functional theory investigations’ by Rebecca A. Coates et al., Phys. Chem. Chem. Phys., 2016, 18, 22434–22445.

Chiral differentiation ofd- andl-alanine by permethylated β-cyclodextrin: IRMPD spectroscopy and DFT methods

2017 ◽  
Vol 19 (22) ◽  
pp. 14729-14737 ◽  
Author(s):  
Sung-Sik Lee ◽  
Soojin Park ◽  
Yin Hong ◽  
Jae-ung Lee ◽  
Jun-Hyeok Kim ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Methods ◽  
Functional Theory ◽  
Irmpd Spectroscopy

Study of the gaseous chiral differentiation of alanine by permethylated β-cyclodextrin using IRMPD spectroscopy and density functional theory calculations.

scholarly journals Zn2+ and Cd2+ cationized serine complexes: infrared multiple photon dissociation spectroscopy and density functional theory investigations

2016 ◽  
Vol 18 (32) ◽  
pp. 22434-22445 ◽  
Author(s):  
Rebecca A. Coates ◽  
Georgia C. Boles ◽  
Christopher P. McNary ◽  
Giel Berden ◽  
Jos Oomens ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydroxyl Group ◽  
Side Chain ◽  
Carbonyl Groups ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation

Zinc and cadmium dications bind serine in tridentate structures at the amine and carbonyl groups and side-chain hydroxyl group.

scholarly journals Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20)

2021 ◽  
Vol 22 (11) ◽  
pp. 6026
Author(s):  
Ethan M. Cunningham ◽  
Thomas Taxer ◽  
Jakob Heller ◽  
Milan Ončák ◽  
Christian van der Linde ◽  
...  
Keyword(s):  
Metal Ion ◽  
Density Functional ◽  
Metal Corrosion ◽  
Water Molecules ◽  
Functional Theory ◽  
Irmpd Spectroscopy ◽  
Water Binding ◽  
Binding Motifs ◽  
Metal Centers ◽  
Infrared Multiple Photon Dissociation

Investigating metal-ion solvation—in particular, the fundamental binding interactions—enhances the understanding of many processes, including hydrogen production via catalysis at metal centers and metal corrosion. Infrared spectra of the hydrated zinc dimer (Zn2+(H2O)n; n = 1–20) were measured in the O–H stretching region, using infrared multiple photon dissociation (IRMPD) spectroscopy. These spectra were then compared with those calculated by using density functional theory. For all cluster sizes, calculated structures adopting asymmetric solvation to one Zn atom in the dimer were found to lie lower in energy than structures adopting symmetric solvation to both Zn atoms. Combining experiment and theory, the spectra show that water molecules preferentially bind to one Zn atom, adopting water binding motifs similar to the Zn+(H2O)n complexes studied previously. A lower coordination number of 2 was observed for Zn2+(H2O)3, evident from the highly red-shifted band in the hydrogen bonding region. Photodissociation leading to loss of a neutral Zn atom was observed only for n = 3, attributed to a particularly low calculated Zn binding energy for this cluster size.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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