Anion photoelectron spectroscopy and quantum chemistry calculations of TaSi16ˉ/0 clusters: Global minimum fullerene-like cage structure, bonding and superatom properties

2021 ◽  
Author(s):  
Sheng-Jie Lu
Keyword(s):  
Quantum Chemistry ◽  
Photoelectron Spectroscopy ◽  
Global Minimum ◽  
Search Algorithm ◽  
Cage Structure ◽  
Swarm Optimization ◽  
Global Search Algorithm ◽  
Quantum Chemistry Calculations ◽  
Bonding Properties ◽  
Anion Photoelectron Spectroscopy

Anion photoelectron spectroscopy combined with quantum chemistry calculations and particle swarm optimization (CALYPSO) global search algorithm were used to investigate the structural and bonding properties of TaSi16ˉ/0 clusters. The vertical...

scholarly journals Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

2017 ◽  
Vol 8 (9) ◽  
pp. 6141-6148 ◽  
Author(s):  
Reece Beekmeyer ◽  
Michael A. Parkes ◽  
Luke Ridgwell ◽  
Jamie W. Riley ◽  
Jiawen Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations ◽  
Anion Photoelectron Spectroscopy ◽  
Rotary Motor

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

Structural evolution and electronic properties of CoSin− (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations

2019 ◽  
Vol 21 (11) ◽  
pp. 6207-6215 ◽  
Author(s):  
Bin Yang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Umar Farooq ◽  
Wei-Jun Zheng
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Structural Evolution ◽  
Experimental Measurements ◽  
Quantum Chemistry Calculations ◽  
Vertical Detachment Energy ◽  
Anion Photoelectron Spectroscopy

Experimental measurements and theoretical calculations show that CoSi10− has the highest vertical detachment energy among all the CoSin− (n = 3–12) clusters, implying CoSi10− has special stability.

Structural and bonding properties of Cu3O3− and Cu3O4− clusters: anion photoelectron spectroscopy and density functional calculations

2018 ◽  
Vol 20 (31) ◽  
pp. 20622-20628 ◽  
Author(s):  
Xi-Ling Xu ◽  
Bin Yang ◽  
Zhi-You Wei ◽  
Guo-Jin Cao ◽  
Hong-Guang Xu ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Bonding Properties ◽  
Anion Photoelectron Spectroscopy

The structures of Cu3O3− and Cu3O4− were determined by combination of anion photoelectron spectroscopy and density functional calculations. The Cu–Cu interactions in Cu3O3− and Cu3O4− are weak.

Structural and bonding properties of BS−/0 and BS3−/0

2018 ◽  
Vol 42 (19) ◽  
pp. 16021-16026 ◽  
Author(s):  
Li-Juan Zhao ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Gang Feng ◽  
Wei-Jun Zheng
Keyword(s):  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Bonding Properties ◽  
Anion Photoelectron Spectroscopy

The structures of BS− and BS3− were determined by the combination of size-selected anion photoelectron spectroscopy and theoretical calculations.

An intraresidue H-bonding motif in selenocysteine and cysteine, revealed by gas phase laser spectroscopy and quantum chemistry calculations

2020 ◽  
Vol 22 (36) ◽  
pp. 20409-20420 ◽  
Author(s):  
Gildas Goldsztejn ◽  
Venkateswara Rao Mundlapati ◽  
Jérémy Donon ◽  
Benjamin Tardivel ◽  
Eric Gloaguen ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Gas Phase ◽  
Laser Spectroscopy ◽  
Side Chain ◽  
Quantum Chemistry Calculations ◽  
Bonding Properties

Models of protein chains containing a seleno-cysteine (Sec) residue have been investigated by gas phase laser spectroscopy in order to document the effect of the H-bonding properties of the SeH group in the folding of the Sec side chain, by comparison with recent data on Ser- and Cys-containing sequences.

The parent anion of the RGD tripeptide: Photoelectron spectroscopy and quantum chemistry calculations

2009 ◽  
Vol 130 (21) ◽  
pp. 214301 ◽  
Author(s):  
Xiang Li ◽  
Haopeng Wang ◽  
Kit H. Bowen ◽  
G. Grégoire ◽  
F. Lecomte ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemistry Calculations

scholarly journals Photoelectron spectroscopy of isolated luciferin and infraluciferin anions in vacuo: competing photodetachment, photofragmentation and internal conversion

2017 ◽  
Vol 19 (34) ◽  
pp. 22711-22720 ◽  
Author(s):  
Joanne L. Woodhouse ◽  
Mariana Assmann ◽  
Michael A. Parkes ◽  
Helen Grounds ◽  
Steven J. Pacman ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Photoelectron Spectroscopy ◽  
Internal Conversion ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations

The electronic structure and dynamics of luciferin and infraluciferin have been investigated using photoelectron spectroscopy and quantum chemistry calculations.

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