Article
Chemistry, Physical
Sahil Gulania, Anna Krylov
Summary: By using high-level electronic structure methods, this study investigated the electronic structure of C2H- and suggested possible routes for the formation of C-2(-), identifying several resonances including the state that may lead to C-2(-)* (B-2 Sigma(+)(u)). Analysis of resonance wavefunctions revealed the potential source of C-2(-)* (B-2 Sigma(+)(u).
Article
Engineering, Environmental
Shiyu Zuo, Zeyu Guan, Dongsheng Xia, Fan Yang, Haiming Xu, Mingzhi Huang, Dongya Li
Summary: A mechanism for enhancing non-radical reactions by introducing g-C3N4 (CN) to enhance the electron-poor outer surface of CuO was proposed in this study, resulting in effective activation of PMS and removal of DCF under various water quality conditions. Experimental results showed that the PMS/CuO-CN system can efficiently remove pharmaceuticals in a wide range of pH values and different water quality conditions.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Maicol Cipriani, Oddur Ingolfsson
Summary: Dissociative electron attachment (DEA) plays an important role in increasing the efficiency of radiosensitizers used in chemoradiation therapy. This study investigates how rearrangement reactions and orbital structure modification can enhance DEA in pentafluorothiophenol (PFTP) and 2-fluorothiophenol (2-FTP). The results show that perfluorination of the aromatic ring in these compounds promotes HF formation by lowering the threshold for DEA and influencing the orbital structure, providing a potential path for designing new and efficient radiosensitizers.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Janina Kopyra, Paulina Wierzbicka, Adrian Tulwin, Guillaume Thiam, Ilko Bald, Franck Rabilloud, Hassan Abdoul-Carime
Summary: This study examined the dissociative electron attachment to metabolites oxaloacetic and citric acids found in aerobic organisms, both experimentally and theoretically. It was found that intense formation of fragment anions associated with a decomposition of the carboxyl groups was observed at energies below 0.5 eV, especially from the decomposition of oxaloacetic acid. These findings suggest different mechanisms by which the precursor molecules trap near 0 eV electrons to form transitory negative ions prior to dissociation. Additionally, highly reactive neutral species generated during the DEA reactions of these compounds could lead to severe cell damage in a biological environment.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Organic
Vishal Jyoti Roy, Sudipta Raha Roy
Summary: We propose a carbonate anion-assisted photochemical method for C-X bond activation. By utilizing anion-pi interactions, aryl radicals can be generated from readily available aryl halides, which are then used in C-P and C-B bond formation reactions with high reactivity and broad functional group tolerance. Spectroscopic investigations and DFT studies are conducted to gain mechanistic insights. This cost-effective method eliminates the need for a photocatalyst and preactivation of the substrate for light-induced C-X bond activation.
Article
Thermodynamics
Junfeng Bai, Chong-Wen Zhou, Lijun Yang
Summary: This study investigates the reaction kinetics of ketene with hydroperoxyl radical (HO2) and its application in predicting ketene oxidation. By calculating potential energy surfaces and rate constants for key reactions, as well as studying temperature-dependent thermochemistry data, a better understanding of the system behavior is provided. The research also incorporates rate constants and thermodynamics data into ketene oxidation mechanisms to explore their influence on system performance.
COMBUSTION AND FLAME
(2021)
Article
Chemistry, Physical
Sumit Naskar, Vladimiro Mujica, Carmen Herrmann
Summary: Electrons moving through chiral molecules are selectively influenced by their spin orientation and the helicity of the molecule in a phenomenon called chiral-induced spin selectivity (CISS). In this study, carbon helices connected to gold electrodes were investigated using a non-equilibrium Green's function method, a Landauer approach, and density functional theory. It was found that the transmitted electrons exhibited spin polarization, which was also observed in the non-equilibrium electronic structure of the junctions. Although the spin polarization was small, its sign changed with the current direction and the handedness of the molecule. The use of computationally more expensive hybrid functionals may lead to larger spin polarization, suggesting that non-equilibrium spin polarization could be a key element in understanding the CISS mechanism.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Multidisciplinary
Safeer Sadiq
Summary: This paper presents the application of radiation magnetohydrodynamic (RMHD) theory in the nonequilibrium diffusion grey radiation limit. The dispersion relation of small amplitude (linear) waves in RMHD plasma is obtained by perturbing the basic set of equations. It is found that magnetoacoustic waves exhibit dispersion and damping in RMHD plasma. It is also concluded that for very long wavelength magnetosonic mode, the restoring force is provided by radiation pressure and inertia is provided by matter. The effects of radiation energy, diffusivity, and plasma beta on the dispersion and damping of magnetoacoustic mode in RMHD plasma are shown in the form of graphs. The model is applicable to the stellar atmosphere.
Article
Chemistry, Multidisciplinary
Yu-Feng Sang, Hao Zeng, Liang-Jin Xu, Zhong-Ning Chen
Summary: A thermally responsive hybrid semiconductor with unique thermochromic behavior, temperature-dependent conductivity, and thermal conductivity was successfully prepared in this study, likely attributed to thermal-induced electron transfer. The properties of this hybrid material change significantly with temperature and quickly recover to the original state once heating is stopped.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Physical
T. F. M. Luxford, J. Fedor, J. Kocisek
Summary: The electron-induced reactivity of 5-(4-chlorophenyl)-1H-tetrazole and 5-chloro-1-phenyl-1H-tetrazole was studied using experimental setup and density functional theory calculations, revealing different reaction pathways and anion products.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Kasper F. Schaltz, Stephan P. A. Sauer
Summary: All feasible hydrogen abstraction reactions for guanosine and uridine were investigated using quantum chemical calculations. Density functional theory (DFT) with the ?B97X-D functional and the 6-311++G(2df,2pd) Pople basis set was employed. Transition state theory with the Eckart tunneling correction was applied to calculate the rate constants. The reactions involving hydrogen labeled C4' in the ribofuranose part had the highest rate constants for both guanosine and uridine.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Madhubani Mukherjee, T. P. Ragesh Kumar, Milos Rankovic, Pamir Nag, Juraj Fedor, Anna I. Krylov
Summary: We present a study that combines experimental and theoretical methods to investigate the interaction between electrons and molecules using pyrrole as a model system. The experimental two-dimensional electron energy loss spectra (EELS) provide information about the molecular vibrational states and electronic resonances. The calculations using complex-valued extensions of equation-of-motion coupled-cluster theory help identify the major EELS features. The results confirm previously described pi resonances and predict a low-lying resonance with a mixed character, providing insights into the vibrational excitation patterns observed in the EELS.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jing-Jing Zhong, Shi-Ping Huang, Jia-Fang Gu, Yi Li, Kai-Ning Ding, Yong-Fan Zhang, Wei Lin, Wen-Kai Chen
Summary: Converting hydrogen into liquid ammonia is an efficient method for its storage, transport, and utilization. The study investigates the catalytic electro-oxidation of liquid ammonia on surfaces of transition metal dimer anchored in g-CN monolayer and finds that Rh and Ir atoms exhibit excellent performance for the hydrogen evolution reaction, suggesting their potential as efficient bifunctional catalysts.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Liwen Wang, Yida Xu, Teng Chen, Dali Wei, Xuefeng Guo, Luming Peng, Nianhua Xue, Yan Zhu, Mengning Ding, Weiping Ding
Summary: In this study, a ternary heterostructural catalyst CoO/CN/Ni was reported, which significantly enhanced the Faraday efficiency and current density towards methanol. The catalyst showed high electrocatalytic activity, selectivity to CH3OH, suppression of H-2 formation, and well-preserved performance during long-term testing.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Physical
Iwona Anusiewicz, Sylwia Freza, Maciej Bobrowski, Piotr Skurski
Summary: The study investigates the electronic structure and stability of reduction products of representative cations in ionic liquids, finding that only in certain cases stable anions are formed while in others neutral radicals are more likely. The formation of various dimers is also considered, with analysis on their stability and susceptibility to fragmentation. Overall, the study confirms the stability of certain dimers against fragmentation and identifies specific dimeric anions as adiabatically stable.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Review
Optics
Mi-Young Song, Jung-Sik Yoon, Hyuck Cho, Grzegorz P. Karwasz, Viatcheslav Kokoouline, Yoshiharu Nakamura, Jonathan Tennyson
EUROPEAN PHYSICAL JOURNAL D
(2020)
Correction
Chemistry, Physical
Chi Hong Yuen, David Lapierre, Fabien Gatti, Viatcheslav Kokoouline, Vladimir G. Tyuterev
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Multidisciplinary
Mi-Young Song, Hyuck Cho, Grzegorz P. Karwasz, Viatcheslav Kokoouline, Yoshiharu Nakamura, Jonathan Tennyson, Alexandre Faure, Nigel J. Mason, Yukikazu Itikawa
Summary: This article compiles electron collision cross section data for the water molecule and provides recommended values for various collision processes, serving as a valuable reference for research. The literature has been surveyed until the end of 2019.
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
(2021)
Article
Optics
Hainan Liu, Xianwu Jiang, Chi Hong Yuen, Viatcheslav Kokoouline, Mehdi Ayouz
Summary: The process of electron attachment to the NO2 molecule was investigated theoretically using an approach based on a study by O'Malley. The method combined the normal mode approximation and one-dimensional treatment, resulting in a modest computational effort to compute the attachment cross section, while also taking into account the survival probability of the formed resonant state of NO2-.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2021)
Article
Physics, Fluids & Plasmas
Xianwu Jiang, Hainan Liu, Ya Zhang, Wei Jiang, Mehdi Ayouz, Viatcheslav Kokoouline
Summary: In this study, cross sections for the vibrational excitation and dissociative recombination (DR) of CF3+ ion in collisions with electrons were computed using a previously-developed approach. The obtained cross section for DR was found to be in excellent agreement with experimental data, and thermally-averaged rate coefficients were also calculated for different temperatures.
PLASMA SOURCES SCIENCE & TECHNOLOGY
(2022)
Article
Physics, Multidisciplinary
Marjan Mirahmadi, Jesus Perez-Rios, Oleg Egorov, Vladimir Tyuterev, Viatcheslav Kokoouline
Summary: This letter investigates the ozone formation mechanism in ternary collisions O + O-2 + M at different temperatures through theoretical modeling and experimental data. It is found that at low temperatures, ozone is formed through the formation of a temporary complex MO2, while at high temperatures, it mainly occurs through the formation of long-lived vibrational resonances of O-3*. At intermediate temperatures, the process cannot be simplified as a two-step reaction mechanism.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Oleg Egorov, Roman Kochanov, Vladimir Tyuterev, Viatcheslav Kokoouline
Summary: In this work, an excellent agreement was achieved between the empirical and theoretical values of the first dissociation limit of O-3. Theoretical calculations were performed using the ab initio multireference method, including the extended complete active space and spin-orbit coupling, resulting in an accurate determination of the potential energy surface for O-3.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Optics
Joshua Forer, David Hvizdos, Xianwu Jiang, Mehdi Ayouz, Chris H. Greene, Viatcheslav Kokoouline
Summary: This article presents a new theoretical approach that uniformly treats the direct and indirect mechanisms of dissociative recombination (DR) in a diatomic ion. The approach is based on electron-scattering calculations performed at different internuclear distances in the molecule, and it is easy to implement without the need to separately evaluate couplings and bound dissociative states of the neutral molecule. This approach can be applied to molecular ions with or without electronic resonances at low energies. The computed DR cross section in electron-CH+ collisions agrees well with recent state-resolved data from a cryogenic storage experiment, validating the approach.
Article
Physics, Atomic, Molecular & Chemical
Mehdi Ayouz, Alexandre Faure, Jonathan Tennyson, Maria Tudorovskaya, Viatcheslav Kokoouline
Summary: Cross-sections and thermally averaged rate coefficients for vibration (de-)excitation of a water molecule by electron impact are calculated, considering one and two quanta excitations for all three normal modes. The results, obtained through a theoretical approach combining various methods, aim to assist in modeling non-LTE spectra of water in different astrophysical environments. The calculations include a comprehensive evaluation of uncertainty to ensure reliability of the data.
Article
Chemistry, Physical
Malcolm Simpson, Markus Noetzold, Alice Schmidt-May, Tim Michaelsen, Bjoern Bastian, Jennifer Meyer, Robert Wild, Franco A. Gianturco, Milan Milovanovic, Viatcheslav Kokoouline, Roland Wester
JOURNAL OF CHEMICAL PHYSICS
(2020)
Correction
Optics
C. H. Yuen, N. Douguet, S. Fonseca dos Santos, A. E. Orel, V. Kokoouline
Correction
Optics
Chi Hong Yuen, Mehdi Ayouz, Eric S. Endres, Olga Lakhmanskaya, Roland Wester, Viatcheslav Kokoouline
Proceedings Paper
Optics
X. Jiang, C. Yuen, P. Cortona, V Kokoouline, M. Ayouz
31ST INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC XXXI)
(2020)
Proceedings Paper
Optics
H. Liu, S. F. Santos, C. Yuen, P. Cortona, V Kokoouline, M. Ayouz
31ST INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC XXXI)
(2020)
Article
Optics
Chi Hong Yuen, Viatcheslav Kokoouline
