Article
Chemistry, Physical
Raul Rodriguez-Segundo, Alfonso Gijon, Rita Prosmiti
Summary: In this study, we investigate the structures and energetics of poly-hydrated halides using first-principles polarizable halide-water potentials. We find that the behavior of the clusters varies depending on the halide anion, but in general, the anion prefers to be connected to the outer shell of the water molecule arrangements. We also observe that nuclear quantum effects affect certain structural properties and show promising trends in the cluster size.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Luis E. Gonzalez, David J. Gonzalez
Summary: The static and dynamic properties of several bulk liquid 4d transition metals near their respective melting points have been evaluated using ab-initio molecular dynamics simulations. The results demonstrate the existence of ordered structures and special collective excitations, and further study several transport coefficients.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2022)
Article
Chemistry, Physical
M. M. G. Alemany, Jaime Souto-Casares, Luis E. Gonzalez, David J. Gonzalez
Summary: In this study, various static and dynamic properties of liquid Li-Pb alloy at different compositions were calculated using ab initio molecular dynamics simulation. The results showed unique features at specific compositions, such as fast sound and interesting technological applications of the eutectic composition Li0.17Pb0.83 in fusion reactors. Additionally, the analysis of the structure and collective dynamics revealed intriguing heterocoordinating tendencies and density fluctuations in the alloy.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
John Mark P. Martirez, Emily A. Carter
Summary: Simulations of carbon dioxide in water can help understand its impact on aquatic environments and advance carbon capture and utilization technologies. Only by using quantum mechanical simulations and rare-event sampling, combined with energy corrections, can the theoretical results closely match experimental data. These multilevel simulations can serve as benchmarks for simpler models and provide insights into their potential errors.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Anmol Kumar, Poonam Pandey, Payal Chatterjee, Alexander D. Jr Jr MacKerell
Summary: The Drude polarizable force field captures electronic polarization effects and is useful for simulating biomolecules and other molecules. Deep neural network models can accurately predict molecular dipole moments and polarizabilities.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Swaroop Chandra, Nandalal Mahapatra, Nagarajan Ramanathan, Kalyanasundaram Sundararajan
Summary: This study reexamines the geometries of nitromethane homodimers and presents concrete evidence for the prevalence of O=N center dot center dot center dot O pnicogen bonding, contrary to previous claims. The formation of a nitromethane dimer with pnicogen bonding stabilization is confirmed using matrix isolation infrared spectroscopy and computations. The study also characterizes the interactions within homodimers using various methods, highlighting the prevalence of hydrogen and pnicogen bonds.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Nicholas Winner, Haley Williams, Raluca O. Scarlat, Mark Asta
Summary: Understanding the solvation behavior of Cr in molten salts and its effect on coordination geometry, as well as the medium-range structure changes, is crucial for assessing the corrosivity of molten fluorides. The presence of Cr and its solvation within oligomer structures in different fluoride melts suggests that fluoroacidity alone may not be a sufficient metric for evaluating corrosion. The solvent-dependent manner in which Cr alters the medium-range structure highlights the importance of considering the short- and medium-range structure of the solvent in understanding its solvation behavior.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
M. Alihosseini, F. Khoeini, M. Neek-Amal
Summary: The migration and conversion of oxygen functional groups on graphene sheet have potential applications in high-tech. The activation energy barrier against epoxy movement over graphene is significant. Various methods have been proposed to overcome this barrier. In this study, the effects of external electric fields and solvents on the barrier were investigated using first principles calculations. The results show that epoxy migration is facilitated by the presence of a hydroxyl group on the opposite side of the surface, applying a perpendicular electric field weakens the C-O bonds and reduces the barrier, solvents with higher dielectric constant decrease the barrier, applying an electric field polarizes oxidized graphene and increases its solubility, and a single vacancy in the graphene sheet decreases the barrier.
APPLIED SURFACE SCIENCE
(2023)
Article
Multidisciplinary Sciences
M. Tyunina, O. Pacherova, T. Kocourek, A. Dejneka
Summary: The study demonstrates that oxygen vacancies in ABO(3) perovskite oxides primarily result in strong anisotropic strain in epitaxial thin films, rather than weak isotropic expansion in bulk samples. This anisotropic chemical strain is explained by the preferential orientation of elastic dipoles of the vacancies, which have critical impacts on the synthesis and response functions of the films.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Medicinal
Florian Karl Schackert, Johann Biedermann, Saeid Abdolvand, Sonja Minniberger, Chen Song, Andrew J. R. Plested, Paolo Carloni, Han Sun
Summary: This study investigates calcium conduction in calcium-permeable AMPAR using Molecular Dynamics (MD) simulations and multiscale Quantum Mechanics/Molecular Mechanics (QM/MM) simulations. The results explain the distinct calcium permeability in different RNA-edited forms of GluA2 and provide unprecedented insights into Ca(2+) permeation mechanisms in AMPARs.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Nanoscience & Nanotechnology
B. Akdim, C. Woodward, S. Rao, E. Antillon
Summary: Recent studies have shown that chemically-complex solid-solution alloys produce equilibrium dislocations at high temperatures, leading to kinks and pinning points that significantly increase strength. Atomistic studies and chemical analysis can help understand the effects of different alloy compositions on dislocation formation.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Physical
Nils Schewe, Robin Wagner, Matthias Franzreb, Peter Thissen
Summary: The study investigates the adsorption of charged maleic acid on a graphene sheet, demonstrating that including a water layer significantly alters the conformation of charged adsorbed molecules and enhances the overall stability of the system. The experimental validation of the computational results shows good agreement with the study's findings.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Hee-Joon Chun, Inkyung Kim, Juhun Park, Giwoong Ha
Summary: The interaction between conjugated polymers and BaTiO3 in different solvents was studied. The results showed that the degree of solvation through van der Waals forces and hydrogen bonding decreased with the increasing hydrophobicity of the solvents. In addition, the solvation interaction energy had a linear correlation with the experimental differential of zeta potential, indicating that the calculated energy was associated with the electrostatic environment at the dispersant/solvent/BaTiO3 interface.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Qi Yu, Chen Qu, Paul L. Houston, Apurba Nandi, Priyanka Pandey, Riccardo Conte, Joel M. Bowman
Summary: Due to the importance and unique properties of water, extensive research has been conducted on its potentials over the past 50 years. Recently, five potentials based on different machine learning approaches have been developed that are comparable to the gold standard CCSD(T) theory. These high-level potentials enable efficient and accurate simulation of water systems using classical and quantum dynamical approaches. This Perspective provides a status report on these potentials, focusing on their methodology and applications to water systems in different phases, including gas and condensed phases.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Fabian Belleflamme, Jurg Hutter
Summary: In this study, we investigate self-interaction effects in solvated and strongly-correlated cationic molecular clusters, focusing on the solvated hydroxyl radical. We apply the DC-r(2)SCAN method with the auxiliary density matrix approach to address the self-interaction issue. Our findings demonstrate the potential of DC-r(2)SCAN combined with the auxiliary density matrix method to improve electronic structure calculations and provide insights into the properties of solvated cationic molecular clusters.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ashu Choudhary, Amalendu Chandra
JOURNAL OF PHYSICAL CHEMISTRY B
(2015)
Article
Chemistry, Physical
Sushma Yadav, Ashu Choudhary, Amalendu Chandra
JOURNAL OF PHYSICAL CHEMISTRY B
(2017)
Article
Chemistry, Physical
Ashu Choudhary, Amalendu Chandra
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Masashi Hattori, Kentaro Yamamoto, Masaki Matsui, Koji Nakanishi, Toshihiko Mandai, Ashu Choudhary, Yoshitaka Tateyama, Keitaro Sodeyama, Tomoki Uchiyama, Yuki Orikasa, Yusuke Tamenori, Tatsuya Takeguchi, Kiyoshi Kanamura, Yoshiharu Uchimoto
JOURNAL OF PHYSICAL CHEMISTRY C
(2018)
Article
Chemistry, Physical
Toshihiko Mandai, Kenji Tatesaka, Kenya Soh, Hyuma Masu, Ashu Choudhary, Yoshitaka Tateyama, Ryuta Ise, Hiroaki Imai, Tatsuya Takeguchi, Kiyoshi Kanamura
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Meeting Abstract
Chemistry, Multidisciplinary
Ashu Choudhary
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2014)
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)