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 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.

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 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.

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.

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...

Quantum chemistry calculations of the growth patterns, simulated photoelectron spectra, and electronic properties of LaASil (A = Sc, Y, La; l ≤ 10) compounds and their anions

2021 ◽  
Author(s):  
Lu Jun ◽  
Lu Qinghua ◽  
Li Xiaojun
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Growth Patterns ◽  
Photoelectron Spectra ◽  
Quantum Chemistry Calculations

Growth patterns, simulated photoelectron spectroscopy, electronic properties of LaASil (A=Sc, Y, La, l ≤ 10), and their anions were obtained using the PBE method of quantum chemistry calculations and unprejudiced...

Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

2021 ◽  
Vol 9 (9) ◽  
pp. 3324-3333 ◽  
Author(s):  
Ke Zhao ◽  
Ömer H. Omar ◽  
Tahereh Nematiaram ◽  
Daniele Padula ◽  
Alessandro Troisi
Keyword(s):  
Virtual Screening ◽  
Quantum Chemistry ◽  
High Throughput ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Quantum Chemistry Calculations ◽  
Donor Acceptor ◽  
Molecular Semiconductors ◽  
High Throughput Virtual Screening

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database of 40 000 molecular semiconductors. Most of them are new and some do not belong to the class of donor–acceptor molecules.

scholarly journals Adsorption and Desorption Mechanisms of Rare Earth Elements (REEs) by Layered Double Hydroxide (LDH) Modified with Chelating Agents

2019 ◽  
Vol 9 (22) ◽  
pp. 4805 ◽  
Author(s):  
Shuang Zhang ◽  
Naoki Kano ◽  
Kenji Mishima ◽  
Hirokazu Okawa
Keyword(s):  
Rare Earth ◽  
Quantum Chemistry ◽  
Rare Earth Elements ◽  
Adsorption Capacity ◽  
Density Functional ◽  
Stable State ◽  
Experimental Result ◽  
Adsorption And Desorption ◽  
Adsorption Affinity ◽  
Quantum Chemistry Calculations

In order to obtain the adsorption mechanism and adsorption structures of Rare Earth Elements (REEs) ions adsorbed onto layered double hydroxides (LDH), the adsorption performance of LDH and ethylenediaminetetraacetic acid (EDTA) intercalated LDH for REEs was investigated by batch experiments and regeneration studies. In addition to adsorption capacity, the partition coefficient (PC) was also evaluated to assess their true performance metrics. The adsorption capacity of LDH increases from 24.9 μg·g−1 to 145 μg·g−1 for Eu, and from 20.8 μg·g−1 to 124 μg·g−1 for La by intercalating EDTA in this work; and PC increases from 45.5 μg·g−1·uM−1 to 834 μg·g−1·uM−1 for Eu, and from 33.6 μg·g−1·μM−1 to 405 μg·g−1·μM−1 for La. Comparison of the data indicates that the adsorption affinity of EDTA-intercalated LDH is better than that of precursor LDH no matter whether the concept of adsorption capacity or that of the PC was used. The prepared adsorbent was characterized by XRD, SEM-EDS and FT-IR techniques. Moreover, quantum chemistry calculations were also performed using the GAUSSIAN09 program package. In this calculation, the molecular locally stable state structures were optimized by density functional theory (DFT). Both the quantum chemistry calculations and the experimental data showed that REEs ions adsorbed by EDTA-intercalated LDH are more stable than those adsorbed by precursor LDH. Furthermore, the calculation results of adsorption and desorption rates show that adsorption rates are larger for Eu(III) than for La(III), which agrees with the experimental result that Eu(III) has a higher adsorption ability under the same conditions. The LDHs synthesized in this work have a high affinity for removing REEs ions.

Flash Vacuum Thermolysis of 4H-3,1-Benzoxathiin-4-thione: UV-Photoelectron Spectroscopy Characterization and Quantum Chemistry Studies

2008 ◽  
Vol 91 (4) ◽  
pp. 766-781 ◽  
Author(s):  
Tomasz Drewnowski ◽  
Anna Chrostowska ◽  
Stanisław Leśniak ◽  
Alain Dargelos ◽  
Saïd Khayar
Keyword(s):  
Quantum Chemistry ◽  
Photoelectron Spectroscopy ◽  
Uv Photoelectron Spectroscopy
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