Article
Chemistry, Physical
Artyom A. Yakubenko, Aleksandra M. Puzyk, Vladislav O. Korostelev, Valeriia V. Mulloyarova, Elena Yu Tupikina, Peter M. Tolstoy, Alexander S. Antonov
Summary: Triphenylpnictogens can be oxidized to obtain diphenylpnictioginic acids, and the structure of these acids varies in solid state and solution.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Correction
Chemistry, Physical
Ravi D. O'Brien, Thomas J. Summers, Danil S. Kaliakin, David C. Cantu
Summary: Correction is made for the solution structures and relative stability constants of lanthanide-EDTA complexes predicted from computation in the study conducted by Ravi D. O'Brien et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Mechanics
Yuanqing Wu, Shuyu Sun
Summary: Pressure-temperature (PT) flash calculations are a performance bottleneck of compositional-flow simulations. The computing burden of PT flash calculations is shifted from the online stage to the offline stage with the sparse grid surrogate, achieving great acceleration. Physics-informed neural networks remove the computing burden of PT flash calculations in the offline stage by not carrying out the heavy-burden routines. Numerical experiments validate the correctness and applicability of this approach. To the best of our knowledge, this is the first work to remove the performance bottleneck of PT flash calculations during both the online and offline stages of compositional-flow simulations.
Article
Chemistry, Multidisciplinary
Mary Anne White, Samer Kahwaji, Vera L. S. Freitas, Riko Siewert, Joseph A. Weatherby, Maria D. M. C. Ribeiro da Silva, Sergey P. Verevkin, Erin R. Johnson, Josef W. Zwanziger
Summary: Recent studies using density-functional theory calculations and high-accuracy calorimetric experiments have revealed that graphite is more thermodynamically stable than diamond at ambient pressure, with stability being driven by enthalpy at low temperatures and entropy at higher temperatures. DFT calculations showed good agreement with experimental results, providing revised values for the standard thermodynamic functions of diamond.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Inorganic & Nuclear
M. Jake Pushie, Graham N. George
Summary: The reaction between copper and cuprizone has been a challenging problem in coordination chemistry for the past 70 years. The formation of a blue copper complex, resulting from hydrolysis of the cuprizone ligand, has been the main focus. However, recent research has identified a green multi-copper product containing unhydrolyzed cuprizone, adding to the mystery. By using density functional structure models and thermodynamic calculations, this study provides insights into the reaction pathway and sheds light on the complex solution chemistry of copper with cuprizone.
DALTON TRANSACTIONS
(2022)
Article
Energy & Fuels
Wael Al-Masri, Alexander Shapiro
Summary: This study introduces a novel experimental method to measure oil relative permeability in gas-oil systems under depressurization. The North Sea chalk was found to contain a highly variable amount of immobile gas and showed a significant reduction in oil relative permeability.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
(2021)
Article
Chemistry, Physical
Giuseppina A. Corrente, Luana Malacaria, Amerigo Beneduci, Emilia Furia, Tiziana Marino, Gloria Mazzone
Summary: In this study, the complexation of quercetin with aluminum, iron, and copper in aqueous solution was investigated using a combination of experimental techniques and computational methods. Results showed specific ligand-to-metal ion ratios for complexation in aqueous solution.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemical Research Methods
Yao Zhang, Michael J. Apsokardu, Devan E. Kerecman, Marcel Achtenhagen, Murray Johnston
Summary: Droplet Assisted Ionization (DAI) is a method used for online analysis of aerosol droplets, which can accelerate the rate of aerosol reactions. The results show that conducting reactions in micron-size droplets can lead to a reaction rate constant that is 4 orders of magnitude faster than in bulk solution.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2021)
Article
Chemistry, Applied
Jingxuan Ke, Yu Chang, Chenyang Nie, Rui Yang, Jie Ma, Tinghang Zhao, Xiaoting Deng, Zhiqing Zhang
Summary: This study investigated the complex coacervation of chayote pectin (CP) and sodium caseinate (CAS) in aqueous solution, comparing its behavior with apple pectin as the control. The results showed that the phase behavior and interactions between CAS and CP were influenced by pH and mixing ratios. The formation of soluble or insoluble complexes depended on the pH value, with electrostatic attraction playing a role below CAS's isoelectric point and hydrogen bonding and hydrophobic interaction dominating above it. The complexes formed had good thermal properties, and the study laid a theoretical foundation for the application of CP in food processing.
FOOD HYDROCOLLOIDS
(2023)
Article
Chemistry, Physical
Sean A. C. McDowell, Vivian C. Arthurs
Summary: This computational study investigated binary complexes of propargylimine (PGIM) isomers with HF and H2O. Fifteen stable hydrogen-bonded dyads were identified and characterized. The intermolecular charge reorganization was analyzed using natural bond orbital (NBO) analysis, and the frequency shift of the HF molecule was found to indicate the complexation site.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Monika Cziferszky, Dianna Truong, Christian G. Hartinger, Ronald Gust
Summary: This study proposed a mass spectrometry-based method to compare the relative stabilities of metal-peptide adducts in the gas phase, revealing that the gas-phase stability of the metal-peptide bonds depends on the metal and the binding partner. Detection of these intrinsic gas-phase properties can aid in understanding biological activities and designing site-specific protein binding metal complexes.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Peijiao Fang, C. P. Mulligan, Ru Jia, Jian Shi, S. Khare, Daniel Gall
Summary: In this study, titanium carbide films were deposited onto MgO(001) substrates using reactive magnetron sputtering. The microstructure of the films was dominated by a TiCx(001) matrix, and the presence of secondary phases affected the hardness and elastic modulus. The solubility of carbon in the cubic phase was predicted to be low.
Article
Chemistry, Physical
Alessandra G. Ritacca, Luana Malacaria, Emilia Sicilia, Emilia Furia, Gloria Mazzone
Summary: This study investigates the ability of L-ascorbic acid to form complexes with Fe3+ and Cu2+ ions using potentiometric measurements and DFT computations, and identifies the most reliable complex structures.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemical Research Methods
Kevin Jeanne Dit Fouque, Valeriu Scutelnic, Julian D. Hegemann, Sylvie Rebuffat, Philippe Maitre, Thomas R. Rizzo, Francisco Fernandez-Lima
Summary: This study employed a variety of gas-phase ion tools to reveal the structural characteristics of the lasso peptide sphingonodin I and its analog, providing evidence for the existence of a lasso topology and demonstrating that sphingonodin I has a more compact structure compared to the branched-cyclic analog.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2021)
Article
Physics, Multidisciplinary
Frederic Caupin, Mikhail A. Anisimov
Summary: Liquid polyamorphism refers to the ability of a single-component substance to exist in multiple liquid phases. A minimal model has been proposed to explain this phenomenon using a binary lattice model, providing unprecedented insights into the phase behaviors of interconverting fluids. This model offers a unified theoretical framework to describe supercooled water and other polyamorphic liquids with waterlike anomalies.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Valerian Forquet, Carles Miro Sabate, Henry Chermette, Guy Jacob, Emilie Labarthe, Henri Delalu, Chaza Darwich
CHEMISTRY-AN ASIAN JOURNAL
(2016)
Article
Pharmacology & Pharmacy
Amelie Levet, Claire Bordes, Yohann Clement, Pierre Mignon, Henry Chermette, Valerian Forquet, Christophe Morell, Pierre Lanteri
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2016)
Article
Chemistry, Physical
Audrey Maziere, Anna Chrostowska, Clovis Darrigan, Alain Dargelos, Alain Graciaa, Henry Chermette
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Biochemistry & Molecular Biology
R. Ben Said, K. Essalah, M. A. K. Sanhoury, K. Hussein, S. Boughdiri, H. Chermette
JOURNAL OF MOLECULAR MODELING
(2017)
Article
Chemistry, Physical
Vincent Tognetti, Frederic Guegan, Dominique Luneau, Henry Chermette, Christophe Morell, Laurent Joubert
THEORETICAL CHEMISTRY ACCOUNTS
(2017)
Editorial Material
Chemistry, Physical
F. Guegan, W. Lamine, H. Chermette, C. Morell
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Lynda Merzoud, Amar Saal, Ramdane Moussaoui, Ourida Ouamerali, Christophe Morell, Henry Chermette
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Walid Lamine, Salima Boughdiri, Erwan Jeanneau, Corinne Sanglar, Christophe Morell, Lorraine Christ, Henry Chermette
Article
Chemistry, Physical
Rola Mostafa, Eric Bremond, Carlo Adamo, Ilaria Ciofini, Christophe Morell, Henry Chermette
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2019)
Article
Chemistry, Multidisciplinary
Walid Lamine, Salima Boughdiri, Lorraine Christ, Christophe Morell, Henry Chermette
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2019)
Article
Biochemistry & Molecular Biology
Salima Lakehal, Aicha Lakehal, Malika Bouchagour, Christophe Morell, Henry Chermette
JOURNAL OF MOLECULAR MODELING
(2018)
Article
Chemistry, Physical
Marwa Manachou, Christophe Morell, Henry Chermette, Salima Boughdiri
CHEMICAL PHYSICS LETTERS
(2019)
Article
Chemistry, Multidisciplinary
Juan Andres, Paul W. Ayers, Roberto A. Boto, Ramon Carbo-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-Garcia, David L. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar-Zadeh, Laurent Joubert, Angel Martin Pendas, Eduard Matito, Istvan Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilme, Paul L. A. Popelier, Martin Rahm, Eloy RamosCordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Sola, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Emilie-Laure Zins
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2019)
Article
Chemistry, Physical
Maryam Rahimi, Henry Chermette, Saeed Jamehbozorgi, Reza Ghiasi, Mahboubeh Poor Kalhor
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Multidisciplinary
Douniazed Hannachi, Mohamed Fahim Haroun, Ahiem Khireddine, Henry Chermette
NEW JOURNAL OF CHEMISTRY
(2019)
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)