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.

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.

The influence of aqueous solvent on the electronic structure and non-adiabatic dynamics of indole explored by liquid-jet photoelectron spectroscopy

2018 ◽  
Vol 212 ◽  
pp. 359-381 ◽  
Author(s):  
Gaurav Kumar ◽  
Anirban Roy ◽  
Ryan S. McMullen ◽  
Shanmukh Kutagulla ◽  
Stephen E. Bradforth
Keyword(s):  
Electronic Structure ◽  
Amino Acid ◽  
Photoelectron Spectroscopy ◽  
Liquid Jet ◽  
Time Resolved ◽  
Structure And Dynamics ◽  
Aqueous Solvent ◽  
Influence Of Water ◽  
Amino Acid Tryptophan ◽  
Adiabatic Dynamics

Time-resolved photoelectron spectroscopy (TRPES) in a liquid micro-jet is implemented here to investigate the influence of water on the electronic structure and dynamics of indole, the chromophore of the amino acid tryptophan.

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 Electronic structure and dynamics of torsion-locked photoactive yellow protein chromophores

2017 ◽  
Vol 19 (47) ◽  
pp. 31572-31580 ◽  
Author(s):  
Alice Henley ◽  
Matus E. Diveky ◽  
Anand M. Patel ◽  
Michael A. Parkes ◽  
James C. Anderson ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Computational Chemistry ◽  
Photoelectron Spectroscopy ◽  
Photoactive Yellow Protein ◽  
Electronic Relaxation ◽  
Structure And Dynamics ◽  
Anion Photoelectron Spectroscopy

Anion photoelectron spectroscopy and computational chemistry study of the role of torsional motions in the electronic relaxation of PYP chromophores.

scholarly journals The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization

2019 ◽  
Vol 62 (1) ◽  
pp. 11-12
Author(s):  
Dilshod D. Nematov ◽  
Amondullo S. Burhonzoda ◽  
Mirzoaziz A. Khusenov ◽  
Kholmirzo T. Kholmurodov ◽  
Medhat A.A. Ibrahim
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Boron Nitride ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Functional Theory ◽  
Quantum Chemistry Calculations

scholarly journals Controlling electron emission from the photoactive yellow protein chromophore by substitution at the coumaric acid group

2016 ◽  
Vol 18 (15) ◽  
pp. 10329-10336 ◽  
Author(s):  
Michael A. Parkes ◽  
Ciara Phillips ◽  
Michael J. Porter ◽  
Helen H. Fielding
Keyword(s):  
Quantum Chemistry ◽  
Electron Emission ◽  
Photoelectron Spectroscopy ◽  
Acid Group ◽  
Photoactive Yellow Protein ◽  
Coumaric Acid ◽  
Quantum Chemistry Calculations

Using photoelectron spectroscopy and quantum chemistry calculations to understand how the interactions between the PYP chromophore and its surrounding protein control its function.

Triangular graphene nanofragments: open-shell character and doping

2019 ◽  
Vol 21 (18) ◽  
pp. 9069-9076 ◽  
Author(s):  
María E. Sandoval-Salinas ◽  
Abel Carreras ◽  
David Casanova
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Excited States ◽  
Open Shell ◽  
Quantum Chemistry Calculations ◽  
Structure Properties

In this work we study the intricacies of the electronic structure properties of triangular graphene nanofragments (TGNFs) in their ground and low-lying excited states by means ofab initioquantum chemistry calculations.

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