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...

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.

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.

Theoretical core spectroscopy of molecules interacting with ice surfaces 

2021 ◽  
Author(s):  
Richard Asamoah Opoku
Keyword(s):  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Trace Gases ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Development Fund ◽  
Xps Spectra ◽  
The Core ◽  
Ice Surfaces

<p><strong>Céline TOUBIN</strong><strong><sup>2</sup></strong><strong> and </strong><strong>André Severo Pereira GOMES</strong><strong><sup> 3</sup></strong></p><p><sup>2,3</sup> Laboratoire de Physique des Lasers, des atomes et des Molécules, Université de Lille, Cité Scientifique, 59655 Villeneuve d’Ascq Cedex, France</p><p>E-mail : [email protected]<sup>2</sup> ; [email protected]<sup>3</sup></p><p>Ice plays an essential role as a catalyst for reactions between atmospheric trace gases. The uptake of trace gases to ice has been proposed to have a major impact on geochemical cycles, human health, and ozone depletion in the stratosphere [1]. X-ray photoelectron spectroscopy (XPS) [2], serves as a powerful technique to characterize the elemental composition of such interacting species due to its surface sensitivity. Given the existence of complex physico-chemical processes such as adsorption, desorption, and migration within ice matrix, it is important to establish a theoretical framework to determine the electronic properties of these species under different conditions such as temperature and concentration. The focus of this work is to construct an embedding methodology employing Density Functional (DFT) and Wave Function Theory (WFT) to model and interpret photoelectron spectra of adsorbed halogenated species on ice surfaces at the core level with the highest accuracy possible. </p><p>We make use of an embedding approach utilizing full quantum mechanics to divide the system into subunits that will be treated at different levels of theory [3].</p><p>The goal is to determine core electron binding energies and the associated chemical shifts for the adsorbed halogenated species such as molecular HCl and the dissociated form Cl- at the surface and within the uppermost bulk layer of the ice respectively [4]. The core energy shifts are compared to the data derived from the XPS spectra [4].</p><p>We show that the use of a fully quantum mechanical embedding method, to treat solute-solvent systems is computationally efficient, yet accurate enough to determine the electronic properties of the solute system (halide ion) as well as the long-range effects of the solvent environment (ice).</p><p>We acknowledge support by the French government through the Program “Investissement d'avenir” through the Labex CaPPA (contract ANR-11-LABX-0005-01) and I-SITE ULNE project OVERSEE (contract ANR-16-IDEX-0004), CPER CLIMIBIO (European Regional Development Fund, Hauts de France council, French Ministry of Higher Education and Research) and French national supercomputing facilities (grants DARI x2016081859 and A0050801859).</p><p> </p>

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.

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.

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 Modification of Wood with Monoethanolamino-borate by The Data of X-Ray Photoelectron Spectroscopy

2018 ◽  
Vol 196 ◽  
pp. 04005
Author(s):  
Irina Stepina ◽  
Irina Kotlyarova
Keyword(s):  
Particle Size ◽  
Photoelectron Spectroscopy ◽  
Model Compound ◽  
Hydrolytic Stability ◽  
Photoelectron Spectra ◽  
Wood Cellulose ◽  
Rapid Loss ◽  
X Ray ◽  
Wood Protection ◽  
Cellulose Materials

The difficulty of wood protection from biocorrosion and fire is due to the fact that modifiers in use are washed out from the surface of the substrate under the influence of environmental factors. This results in a rapid loss of the protective effect and other practically important wood characteristics caused by the modification. To solve this problem is the aim of our work. Here, monoethanolaminoborate is used as a modifier, where electron-donating nitrogen atom provides a coordination number equal to four to a boron atom, which determines the hydrolytic stability of the compounds formed. Alpha-cellulose ground mechanically to a particle size of 1 mm at most was used as a model compound for the modification. X-ray photoelectron spectra were recorded on the XSAM-800 spectrometer (Kratos, UK). Prolonged extraction of the modified samples preceded the registration of the photoelectron spectra to exclude the fixation of the modifier molecules unreacted with cellulose. As a result of the experiment, boron and nitrogen atoms were found in the modified substrate, which indicated the hydrolytic stability of the bonds formed between the modifier molecules and the substrate. Therefore monoethanolaminoborate can be considered as a non-extractable modifier for wood-cellulose materials.

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.

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