scholarly journals A photoelectron imaging and quantum chemistry study of the deprotonated indole anion

2018 ◽  
Vol 20 (22) ◽  
pp. 15543-15549 ◽  
Author(s):  
Michael A. Parkes ◽  
Jonathan Crellin ◽  
Alice Henley ◽  
Helen H. Fielding
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Photoelectron Imaging ◽  
Quantum Chemistry Calculations

Probing the electronic structure of the deprotonated indole anion using photoelectron imaging 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.

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 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.

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.

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.

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