Article
Chemistry, Multidisciplinary
Magdalena Salzburger, Milan Oncak, Christian van Der Linde, Martin K. Beyer
Summary: This study investigates the temperature-dependent blackbody infrared radiative dissociation (BIRD) of CO3·-(H2O)1,2 to determine water binding energies and assess the influence of multiple isomers on dissociation kinetics. The results show that the multiple-well MEM approach yields superior results in systems with several low-lying minima.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Ephrem G. Demissie, Wing Ka Lam, Hayden Thompson, Wai Kit Tang, Chi-Kit Siu
Summary: This study demonstrates that in the presence of water molecules, metal-catalyzed N2O decomposition may not necessarily start from an O-bound metal complex, but can also occur from an N-bound structure.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
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, 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)
Article
Optics
C. X. Song, S. J. Wu, K. Wang, X. M. Zhang, R. Si, C. Y. Chen
Summary: In this study, multiconfiguration Dirac-Hartree-Fock and relativistic configuration-interaction calculations were performed to investigate the excited energy levels and radiative lifetimes of Pd- and Pt-. The results showed good agreement with experimental data.
Article
Chemistry, Inorganic & Nuclear
Matthieu Regnacq, Denis Lesage, Marte S. M. Holmsen, Karinne Miqueu, Didier Bourissou, Yves Gimbert
Summary: The study demonstrates the remarkable catalytic ability of (P,C)-cyclometalated Au(iii) complexes in the intermolecular hydroarylation of alkynes. The previous evidence of an outer-sphere mechanism is confirmed through the analysis of experimental data and DFT calculations. The evaluation of critical energies of dissociation of Au(iii) complexes with different substrates using energy-resolved mass spectrometry experiments and kinetic modeling supports the collisional model and its application to particularly fragile adducts.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Matthieu Regnacq, Denis Lesage, Marte S. M. Holmsen, Karinne Miqueu, Didier Bourissou, Yves Gimbert
Summary: In this study, the mechanism of (P,C)-cyclometalated Au(iii) complexes catalyzing the intermolecular hydroarylation of alkynes is confirmed through experimental data and theoretical calculations, as well as energy-resolved mass spectrometry experiments and kinetic modeling. The results support the previously proposed collisional model and provide insights into the application of this model on fragile adducts.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Abhishek Sirohiwal, Dimitrios A. Pantazis
Summary: Water channels and networks within photosystem II are essential for enzyme structure and function. However, current structural information may be compromised. In this study, a thoroughly hydrated cyanobacterial PSII model was simulated using molecular dynamics. The results revealed the dehydration of crystallographic models and the presence of important channels. This work provides a foundation for reevaluating structural models and gaining new insights into PSII.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biotechnology & Applied Microbiology
Neeraj Nainwal, Tejas Chirmade, Kayanat Gani, Sunil Rana, Rahul Bhambure
Summary: Disulfide bond formation is crucial for recombinant protein therapeutics, and its formation is the rate-limiting step in in vitro refolding of antibody fragments. This study used mass spectrometry to map the intra and inter-chain disulfide bonds in in vitro refolded antibody fragments. The results were confirmed by other methods, providing an effective approach for mapping disulfide linkages in biosimilar therapeutic proteins.
BIOCHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Brandon M. Rittgers, Joshua H. Marks, Douglas J. Kellar, Michael A. Duncan
Summary: The Zn+(methanol) ion molecule complex produced by laser vaporization is studied with photofragment imaging. Photodissociation at different wavelengths produces the same fragments with significant kinetic energy release. An upper limit of the Zn+-methanol bond energy is obtained through an energetic cycle.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Luyan Meng, Siying Liu, Qifeng Qin, Bin Zeng, Zhen Luo, Chaoxian Chi
Summary: Heteronuclear group 15 metal-iron carbonyl cluster complexes were studied in the gas phase using infrared photodissociation spectroscopy, revealing their structures and bonding configurations. The cluster anions all showed Fe(CO)(n)(-) fragments with CO ligands terminally bonded to the iron center, forming A-Fe single bonds and A-A double or single bonds in the A(m)Fe(CO)(n)(-) clusters.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Biochemical Research Methods
Yakubu S. Seidu, E. Israel, M. T. Rodgers
Summary: DNA nanotechnology has developed devices based on i-motif structures, particularly favoring the stability of protonated cytosine-cytosine base pairs under slightly acidic conditions. This study investigates the influence of 5-halogenation of cytosine nucleobases on base pairing in protonated cytidine nucleoside analogue base pairs. The results show that 5-halogenation enhances the stability of DNA base pairs and generally weakens the stability of RNA base pairs. The findings suggest that 5-halogenation, especially 5-fluorination and 5-iodination, can effectively stabilize DNA i-motif conformations in nanotechnology applications.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2022)
Article
Biochemical Research Methods
M. T. Rodgers, Yakubu S. Seidu, E. Israel
Summary: Modifications at the 2'-position of nucleic acids can fine-tune their conformational characteristics and stability. Among these modifications, 2'-O-methylation and 2',2'-difluorination enhance base-pairing interactions and stability of i-motif structures.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2023)
Article
Chemistry, Physical
Neema Ani Mangalam, M. R. Prathapachandra Kurup, Eringathodi Suresh, Savas Kaya, Goncagul Serdaro
Summary: The synthesis and characterization of five cobalt complexes reveal diverse structures and properties, with one complex exhibiting diamagnetic behavior. Magnetic susceptibility measurements and single crystal X-ray analysis provided insights into the coordination mode and geometric structure of the complexes. Additionally, quantum chemical calculations and electronic structure principles were utilized to evaluate the stability and reactivity of the synthesized complexes.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Yakubu S. Seidu, H. A. Roy, M. T. Rodgers
Summary: Repetitive nucleic acid sequences, particularly their potential to form fascinating and unusual molecular structures, are of great research interest. This study examines how modifications influence the stability of nucleic acid conformations, with 5-methylation found to enhance the strength of base-pairing interactions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)