Article
Chemistry, Physical
Shabnam Oghbaiee, Mathieu Gisselbrecht, Noelle Walsh, Bart Oostenrijk, Joakim Laksman, Erik P. Mansson, Anna Sankari, John H. D. Eland, Stacey L. Sorensen
Summary: Symmetry breaking and competition between electronic decay and nuclear dynamics play important roles in determining whether the memory of the initial core-hole localization in a molecule persists long enough to affect fragmentation. By studying core holes localized at different sites in free 1,3-trans-butadiene molecules, we find that the characteristics of the holes vary depending on their position. This difference is attributed to out-of-plane vibrations and statistical evaporation of protons for holes located at the central carbon site.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Shuxuan Tang, Huapeng Ruan, Zhaobo Hu, Yue Zhao, You Song, Xinping Wang
Summary: The triptycene-bridged tris(thianthrene) compound 1 was designed and synthesized. Two triradical trication salts, 2a and 2b, with different crystal packing patterns, were obtained by three-electron oxidation of 1 and subsequent crystallization. Both 2a and 2b feature triradical trications that possess a doublet ground state and can be thermally populated to a quartet state.
CHEMICAL COMMUNICATIONS
(2022)
Article
Astronomy & Astrophysics
Michal Zoltowski, Francois Lique, Agata Karska, Piotr S. Zuchowski
Summary: Observations with the Herschel telescope show a significant amount of water in young stellar objects, requiring calculation of excitation rate coefficients for water collisions with H2 at high temperatures. These new collisional data will provide further insight into the physical conditions of star- and planet-forming regions, especially with the upcoming launch of the James Webb Space Telescope.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2021)
Article
Astronomy & Astrophysics
Meina Liu, Huiting Ma, Yidan Geng, Patrick Palmeri, Pascal Quinet, Zhenwen Dai
Summary: In this study, the natural radiative lifetimes and branching fractions of Re ii in certain energy levels were measured and calculated. These radiative parameters contribute to the atomic database of Re ii and are valuable for astrophysicists in evaluating the abundance of Re in stars.
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES
(2022)
Article
Astronomy & Astrophysics
Huiting Ma, Meina Liu, Yidan Geng, Ting Wang, Ziqing Yu, Hongfeng Zheng, Sebastien Gamrath, Pascal Quinet, Zhenwen Dai
Summary: This study measured the radiative lifetimes of several energy levels in Ir ii using the time-resolved laser-induced fluorescence technique, and determined the transition probabilities and oscillator strengths through calculations. The results suggest that these measurements are an important complement to existing data.
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES
(2022)
Article
Chemistry, Medicinal
Xue-Li Hao, Ai -Min Ren, Liang Zhou
Summary: Hydrogen sulfide (H2S) is important for physiological and pathological processes, but abnormal levels can cause diseases. Researchers investigated the luminous mechanism of turn-on probe for H2S monitoring and explored the effect of geometric modifications on optical properties. They found that introducing electron-withdrawing groups in benzopyran can suppress molecular skeleton vibration and improve two-photon absorption properties. A potential material for biological imaging and H2S detection with distinguishable spectra, high luminous efficiency, and large two-photon absorption cross section was obtained.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Optics
Kanupriya Goswami, Ajay Kumar Arora, Anand Bharadvaja, Kasturi Lal Baluja
Summary: The study reports the electron impact partial ionization cross sections (PICSs) of methyl alcohol fragments using electron impact mass spectrometry data and a modified form of binary-encounter-Bethe (BEB) model, showing good agreement with experimental results and superiority over existing theoretical results. The need for more consistent ion energetics and mass spectrometry data for accurate modeling of PICSs is revealed.
EUROPEAN PHYSICAL JOURNAL D
(2021)
Article
Chemistry, Physical
Yue-Rou Zhang, Dao-Fu Yuan, Chen-Hui Qian, Lai-Sheng Wang
Summary: Negative ions can have Rydberg-like nonvalence excited states near the detachment threshold, including dipole-bound states and quadrupole-bound states. In this study, the observation of a dipole-bound state in 4-ethynylphenoxide anion (4EP(-)) provides a rare opportunity to compare the behaviors of a dipole-bound and a quadrupole-bound excited state in a pair of very similar anions. Resonant two-photon detachment spectra reveal unexpected differences between the relaxation mechanisms of the dipole-bound and quadrupole-bound excited states.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Medicinal
Xue-Li Hao, Ai-Min Ren, Liang Zhou
Summary: Hydrogen sulfide (H2S) has important physiological and pathological roles, but abnormal levels can cause diseases. Researchers have explored the mechanism of a turn-on probe for H2S monitoring and investigated the effect of geometric modifications on optical properties. They found that introducing electron-withdrawing substituent groups in benzopyran can suppress molecular skeleton vibration and improve two-photon absorption (TPA) ability, making it a potential material for biological imaging and H2S detection.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Peter Salen, Luca Schio, Robert Richter, Michele Alagia, Stefano Stranges, Stefano Falcinelli, Vitali Zhaunerchyk
Summary: The potential for selective bond breaking of ClNO was investigated using electron spectroscopy and electron-ion coincidence experiments. The experimental results showed that the electron-ion coincidences produced specific spectator and participator states, with significantly different branching fractions for the spectator states compared to the participator states. It was also observed that the bonds broken for the spectator states correlated with the antibonding nature of the spectator-electron orbital.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Polymer Science
Hairong Zhu, Zhe Sun, Huixing Cao, Bowen Wang, Junliang Zhao, Ji Pan, Guodong Xu, Zhiyu Jin, Feng Yan
Summary: The study demonstrates the preparation of stable AEMs with high hydroxide ion conductivity and good dimensional stability through a general synthesis strategy. The AEMs showed high hydroxide conductivity and good alkaline stability, highlighting their potential for applications in alkaline membrane fuel cells. The single H-2/O-2 fuel cell utilizing the AEM membrane exhibited a high power density, emphasizing the performance of the synthesized AEMs.
Article
Chemistry, Physical
Trong-Nghia Nguyen, Tuan Anh Vu, Bac Viet Thi Phung, Anh Phuoc Le, Hue Minh Thi Nguyen
Summary: The mechanisms of the reactions between n-CnH2n+1OH (n = 1-4) and C2H5 radical have been studied using CCSD(T) and B3LYP methods. It was found that the reactions proceed via H-abstraction channels with energy barriers ranging from 11.9 to 16.7 kcal/mol. The rate constants and product branching ratios were calculated for temperatures ranging from 300 to 2500 K, and it was observed that all products via H-abstraction channels can contribute at high temperatures (>2000 K). The optimized geometries and predicted heats of reactions were in good agreement with available data.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Jonathan M. Smith, Matthew Nikow, Michael J. Wilhelm, Hai-Lung Dai
Summary: In this study, the energy transfer mechanism of highly vibrationally excited acetylene during collisional relaxation is investigated using time-resolved Fourier transform infrared emission spectroscopy. The results show different energy transfer efficiencies of acetylene in different vibrational energy ranges.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Analytical
Qianqian Sun, Shasha Zhang, Weini Huang, Ran Wang, Zihan Chen, Zongwei Cai, Zian Lin
Summary: 4-Mercaptobenzoic acid (MBA) is introduced as a matrix for laser desorption/ionization time-of-flight mass spectrometry (MS) analysis of metals, showing interference-free background, enhanced MS signal intensity, and excellent reproducibility. This method was successfully extended for rapid screening and sensitive determination of ultratrace metals in fine particulate matter (PM2.5).
Article
Chemistry, Physical
Seyyed Arash Haddadi, Motahhare Keramatinia, Mohammad Ramezanzadeh, Bahram Ramezanzadeh
Summary: This study focuses on the synergistic corrosion retardation performance (CRP) of Nepeta pogonosperma leaves and zinc cations on mild steel plates. Different concentrations of the leaf extract and zinc ions were used to prepare solution systems, and the effects on the steel plates were evaluated through electrochemical tests and surface characterization analysis.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Physical
Lejin Xu, Wuyang Li, Pierre Desesquelles, Nguyen-Thi Van-Oanh, Sebastien Thomas, Jun Yang
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Raouf Ilkhenazene, Claire Pirim, Jennifer A. Noble, Cornelia Irimiea, Yvain Carpentier, Ismael K. Ortega, Francois-Xavier Ouf, Cristian Focsa, Bertrand Chazallon
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Environmental Sciences
C. Focsa, D. Duca, J. A. Noble, M. Vojkovic, Y. Carpentier, C. Pirim, C. Betrancourt, P. Desgroux, T. Tritscher, J. Spielvogel, M. Rahman, A. Boies, K. F. Lee, A. N. Bhave, S. Legendre, O. Lancry, P. Kreutziger, M. Rieker
ATMOSPHERIC ENVIRONMENT
(2020)
Article
Chemistry, Multidisciplinary
Alessandro Faccinetto, Cornelia Irimiea, Patrizia Minutolo, Mario Commodo, Andrea D'Anna, Nicolas Nuns, Yvain Carpentier, Claire Pirim, Pascale Desgroux, Cristian Focsa, Xavier Mercier
COMMUNICATIONS CHEMISTRY
(2020)
Article
Chemistry, Physical
Rika Tandiana, Emilie Brun, Cecile Sicard-Roselli, Dominik Domin, Nguyen-Thi Van-Oanh, Carine Clavaguera
Summary: The study demonstrates that with increasing sizes of gold nanoparticles, the reorganization of the first water solvation shell occurs to enhance the interactions between water molecules as well as water-GNP interactions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Meteorology & Atmospheric Sciences
R. Ciuraru, J. Kammer, C. Decuq, M. Vojkovic, K. Haider, Y. Carpentier, F. Lafouge, C. Berger, M. Bourdat-Deschamps, I. K. Ortega, F. Levavasseur, S. Houot, B. Loubet, D. Petitprez, C. Focsa
Summary: This study reveals that sewage sludge used as fertilizer is an unaccounted source of nucleation precursors, with high emission and nucleation rates. The emissions may have significant impacts on local and regional air quality during the spreading period, contributing to the understanding of aerosol balance in the atmosphere.
NPJ CLIMATE AND ATMOSPHERIC SCIENCE
(2021)
Article
Chemistry, Physical
Rika Tandiana, Nguyen-Thi Van-Oanh, Carine Clavaguera
Summary: The study systematically investigated the interaction between the surface of gold nanoparticles and various small organic molecules, revealing that electrophilic sites dominate the surface of the nanoparticles with higher reactivity at corner and edge atoms. The preferred orientation of adsorption is determined by the shape of the frontier molecular orbitals. Further classification of interactions and insights into charge transfer were obtained through quantum chemical topological analyses of electron density and electron localization function.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Article
Chemistry, Physical
Pierre Desesquelles, Dominik Domin, Lejin Xu, Nguyen-Thi Van-Oanh
Summary: This paper analyzes the fragmentation and hydrogen losses from the fluorene cation using the SMF model, and determines the contributions of different types of hydrogen atom pairings to the production of hydrogen molecules. The results show a good agreement with experimental data when considering same ring pairing.
Article
Chemistry, Physical
Rika Tandiana, Karwan Ali Omar, Eleonora Luppi, Fabien Cailliez, Van-Oanh Nguyen-Thi, Carine Clavaguera, Aurelien de la Lande
Summary: This paper improves the prediction of electronic stopping power by introducing Gaussian atomic orbitals (AOC) and demonstrates their effectiveness through benchmark tests on water irradiated by protons.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Rika Tandiana, Cecile Sicard-Roselli, Nguyen-Thi Van-Oanh, Stephan Steinmann, Carine Clavaguera
Summary: This study theoretically investigates the adsorption behavior of aromatic molecules with different functional groups on the surface of gold nanoparticles. It finds a preference for the aromatic ring to lie flat on the surface and reveals the interaction mechanism between the molecules and GNPs through vibrational spectroscopy and charge decomposition analysis.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Pierre Desesquelles, Nguyen-Thi Van-Oanh, Lejin Xu, Yining Luo, Tam V. -T. Mai, Lam K. Huynh, Dominik Domin
Summary: The study utilized the statistical molecular fragmentation (SMF) model to analyze the fragmentation channels of the fluorene cation, providing insights into the locations of lost hydrogen atoms, yields of neutral fragments, and quantification of low probability channels. The charge localization during fragmentation pathways was also studied, offering a qualitative understanding of the fragmentation process. The SMF results correlated with experimental measurements of hydrogen loss yield obtained through VUV synchrotron imaging photoelectron-photoion coincidence spectroscopy.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Pierre Desesquelles, Nguyen-Thi Van-Oanh, Sebastien Thomas, Dominik Domin
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Meteorology & Atmospheric Sciences
Linh Dan Ngo, Dumitru Duca, Yvain Carpentier, Jennifer A. Noble, Raouf Ikhenazene, Mann Vojkovic, Cornelia Irimiea, Ismael K. Ortega, Guillaume Lefevre, Jerome Yon, Alessandro Faccinetto, Eric Therssen, Michael Ziskind, Bertrand Chazallon, Claire Pirim, Cristian Focsa
ATMOSPHERIC MEASUREMENT TECHNIQUES
(2020)
Article
Chemistry, Physical
D. Duca, C. Irimiea, A. Faccinetto, J. A. Noble, M. Vojkovic, Y. Carpentier, I. K. Ortega, C. Pirim, C. Focsa
FARADAY DISCUSSIONS
(2019)
Article
Chemistry, Physical
Pierre Desesquelles, Stephane Pasquiers, Nicole Blin-Simiand, Lionel Magne, Nguyen-Thi Van-Oanh, Sebastien Thomas, Dominik Domin
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)