Article
Chemistry, Physical
Jianchuan Liu, Renxi Liu, Yu Cao, Mohan Chen
Summary: This study uses the deep potential molecular dynamics (DPMD) method to simulate the solvation structures of calcium (Ca2+) and magnesium (Mg2+) ions with hydroxide (OH-) ion in water. The study provides new insights into the differences in the solvation structures of Ca2+ and Mg2+ ions in the presence of OH-, showing that OH- has a more significant effect on the solvation structure of Ca2+ compared to Mg2+. In addition, the study reveals the changes in the solvation structure of OH- in the presence of the cations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Wen Li, Oksana Kavatsyuk, Wessel Douma, Xin Wang, Ronnie Hoekstra, Dennis Mayer, Matthew S. Robinson, Markus Guehr, Mathieu Lalande, Marwa Abdelmouleh, Michal Ryszka, Jean Christophe Poully, Thomas Schlathoelter
Summary: The study found that the dominating decay mechanism of X-ray induced inner shell vacancy in the doubly deprotonated gas-phase oligonucleotide [dTGGGGT-2H](2-) is Auger decay, leading to charge reversal and formation of positively charged photofragment ions. The detachment of three or more low energy electrons instead of a single high energy electron in DNA has significant implications for localized electron-induced DNA damage around the initial K-shell vacancy.
Article
Chemistry, Multidisciplinary
Kyle A. Mason, Adam C. Pearcy, Zachary A. Christensen, Isaac K. Attah, Michael Meot-Ner (mautner), M. Samy El-Shall
Summary: The stepwise hydration of the benzonitrile radical cation with water molecules has been investigated, revealing the formation of a new class of clusters.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Optics
S. Li, D. Koulentianos, S. H. Southworth, G. Doumy, L. Young, D. A. Walko, R. Puettner, J. D. Bozek, D. Ceolin, A. Verma, R. Guillemin, M. N. Piancastelli, M. Simon, L. G. Gerchikov, S. A. Sheinerman
Summary: This research reports an experimental and theoretical study of postcollision interaction (PCI) effects on L-2 - M4,5N2,3 Auger electrons measured above the Kr K-edge. The experimental results show that the L-2 - M4,5N2,3 Auger electron peak becomes increasingly asymmetric as the absorbed X-ray energy approaches the K-shell ionization threshold.
Article
Physics, Atomic, Molecular & Chemical
Fan Yang, Rebecca Coates, Georgia C. Boles, P. B. Armentrout
Summary: Experimental hydration energies of Mn2+(H2O)(x) complexes (x=4-9) were determined using threshold collision-induced dissociation (TCID) with Xe. The results were compared with theoretical values, showing reasonable agreement.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2021)
Article
Biochemistry & Molecular Biology
Haiwen Ge, Min Wang
Summary: This article studied the changes in hydrogen bond network structure and ion association during the separation of lithium and magnesium in salt solutions. Raman spectroscopy was used to analyze the proportion of hydrogen bond types in Li2SO4 solution with different mass fractions. The spectra of anion hydration shells in the solution were also studied, revealing differences in hydration numbers for different cationic salts.
Article
Spectroscopy
Haiwen Ge, Yongjing Zhao, Hongjun Yang, Min Wang
Summary: This paper utilized Raman spectroscopy to study the O-H vibration peaks of LiCl aqueous solution and LiCl-MgCl2-H2O mixed aqueous solution, and analyzed the changes of stretching vibration peak and hydrogen bond network structure in aqueous solution under room temperature and ion association.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Julien Toulouse, Karno Schwinn, Felipe Zapata, Antoine Levitt, Eric Cances, Eleonora Luppi
Summary: This paper discusses the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. By employing the time-dependent range-separated hybrid and time-dependent locally range-separated hybrid schemes, along with a spin-unrestricted linear-response Sternheimer approach in a non-orthogonal B-spline basis set, efficient calculations can be performed and satisfactory results can be obtained.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Andreas Hans, Philipp Schmidt, Catmarna Kuestner-Wetekam, Florian Trinter, Sascha Deinert, Dana Bloss, Johannes H. Viehmann, Rebecca Schaf, Miriam Gerstel, Clara M. Saak, Jens Buck, Stephan Klumpp, Gregor Hartmann, Lorenz S. Cederbaum, Nikolai Kryzhevoi, Andre Knie
Summary: High-energy radiation damages molecules primarily through multiple ionization, but molecules in an aqueous environment may be saved from fragmentation by charge and energy dissipation mechanisms. Recent research reveals that the protective effect of the environment sets in immediately after single inner-shell ionization, with direct intermolecular electronic decay playing a key role in charge delocalization.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Damian P. Duda, David A. Dixon
Summary: This study investigates the interactions between group 1 and 11 monocations, group 2 dications, and triphenylphosphine using a combination of correlated molecular orbital theory and density functional theory. Two binding modes were identified, and the ligand binding energies were found to correlate with the atomic ionic radii and hardness of the atomic ions, with some differences observed between the different cation groups.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Joshua H. Marks, Evangelos Miliordos, Michael A. Duncan
Summary: RG(n)-Co+(H2O) cation complexes (RG = Ar, Ne, He) are generated in a supersonic expansion by pulsed laser vaporization for further study with infrared laser photodissociation spectroscopy, showing systematic variations in structures and vibrational frequencies due to interaction with rare gas atoms.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Organic
Jingsong Zhen, Yihui Li, Han Yuan, Xiaohong Xu, Xian Du, Xin-Qing Li, Yong Luo
Summary: In this study, visible-light-mediated cross-coupling of sulfonyl fluorides and aryl boronic acids in water was explored without the presence of transition metals, providing an efficient and environmentally-friendly method for the synthesis of diaryl sulfones. Sulfonyl fluorides, as stable and readily available sulfonyl radical sources, enable sulfone synthesis under mild reaction conditions with high functional group tolerance.
ORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Physical
Mengqi Yang, Adonay Sissay, Min Chen, Kenneth Lopata
Summary: This paper proposes a solution to the problem of nonphysical intruder peaks in real-time methods for simulating spectra by introducing a filtered dipole operator. The method is demonstrated to compute intruder-free attosecond transient X-ray absorption spectra and is suitable for both static and transient inner-shell spectroscopy studies.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Multidisciplinary Sciences
Shenyuan Ren, Sam Vinko, Justin. S. S. Wark
Summary: Inner-shell Ka X-ray lasers are created by pumping gaseous, solid, and liquid targets with the intense X-ray output of free-electron lasers (FELs). So far, collisional effects in solid-density systems have not been extensively studied, which affects the overall gain and its duration.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Chemistry, Physical
Jakob Heller, Ethan M. Cunningham, Jessica C. Hartmann, Christian van der Linde, Milan Oncak, Martin K. Beyer
Summary: In this study, infrared multiple photon dissociation spectroscopy was used to investigate the hydrated vanadium cation. The results revealed the fragmentation channels and spectral patterns of the cation at different cluster sizes, providing insights into the structural and chemical changes of the hydrated vanadium cation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)