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 ◽  
...  
2017 ◽  
Vol 8 (9) ◽  
pp. 6141-6148 ◽  
Author(s):  
Reece Beekmeyer ◽  
Michael A. Parkes ◽  
Luke Ridgwell ◽  
Jamie W. Riley ◽  
Jiawen Chen ◽  
...  

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.


2017 ◽  
Vol 19 (34) ◽  
pp. 22711-22720 ◽  
Author(s):  
Joanne L. Woodhouse ◽  
Mariana Assmann ◽  
Michael A. Parkes ◽  
Helen Grounds ◽  
Steven J. Pacman ◽  
...  

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


2016 ◽  
Vol 18 (15) ◽  
pp. 10329-10336 ◽  
Author(s):  
Michael A. Parkes ◽  
Ciara Phillips ◽  
Michael J. Porter ◽  
Helen H. Fielding

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


2019 ◽  
Vol 21 (11) ◽  
pp. 6207-6215 ◽  
Author(s):  
Bin Yang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Umar Farooq ◽  
Wei-Jun Zheng

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.


2021 ◽  
Author(s):  
Sheng-Jie Lu

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...


Author(s):  
Lu Jun ◽  
Lu Qinghua ◽  
Li Xiaojun

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...


2021 ◽  
Vol 9 (9) ◽  
pp. 3324-3333 ◽  
Author(s):  
Ke Zhao ◽  
Ömer H. Omar ◽  
Tahereh Nematiaram ◽  
Daniele Padula ◽  
Alessandro Troisi

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.


2019 ◽  
Vol 9 (22) ◽  
pp. 4805 ◽  
Author(s):  
Shuang Zhang ◽  
Naoki Kano ◽  
Kenji Mishima ◽  
Hirokazu Okawa

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.


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

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