Article
Chemistry, Multidisciplinary
Sina Wrede, Bin Cai, Amol Kumar, Sascha Ott, Haining Tian
Summary: Lateral intermolecular charge transfer between photosensitizers on metal oxide substrates, involving hole and electron transfer, was investigated. The study found that in solvents with high dielectric constant, hole and electron transfer kinetics differed significantly, while in solvents with εs < 12, they were similar. This suggests that low-εs solvents maintain similar local dielectric constant values close to and away from the semiconductor surface, unlike high dielectric constant solvents at a metal oxide interface.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Sina Wrede, Lanlan He, Gerrit Boschloo, Leif Hammarstrom, Lars Kloo, Haining Tian
Summary: To gain a deeper understanding of charge processes in dye-sensitized photocathodes, lateral electron hopping across dye-sensitized NiO photocathodes was investigated. The results show the existence of a second electron hopping pathway between NiO surface states, which dominates recombination kinetics. The study highlights the importance of fast electron transport in sensitized NiO photocathodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Salmahaminati, Minori Abe, Indra Purnama, Jacob Yan Mulyana, Masahiko Hada
Summary: In this study, density functional analysis was conducted on four ruthenium complexes using UV-visible spectroscopy and Marcus theory. The research identified a conformation with the highest light-harvesting efficiency, which was also confirmed experimentally.
Article
Chemistry, Physical
Lucas M. Everhart, Julio A. Derteano, Jefferson E. Bates
Summary: This study explores the connection between the adiabatic excitation energy of time-dependent density functional theory and the ground state correlation energy from the adiabatic connection fluctuation-dissipation theorem (ACFDT) in the limiting case of one excited state. The results show that there is a tension between predicting an accurate excitation energy and an accurate potential contribution to correlation, particularly in systems with strong correlation. The exact adiabatic (AE) approximation is capable of accurately predicting both quantities in weakly correlated systems, while the random phase approximation (RPA) tends to be unable to predict these properties accurately. However, the AE approximation greatly overestimates the excitation energy in strongly correlated systems.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Medicinal
John W. Liebeschuetz
Summary: The analysis of rotatable bond geometry in high-resolution crystallographic protein-ligand complexes shows that unusual torsional geometry is rare in cases with good fit to electron density, but more prevalent in cases with imperfect fit. Multiple low-strain conformer bindings were observed in some cases, indicating the need for more robust crystallographic refinement methods.
JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Yigang Wang, Guomin Xia, Manman Tan, Mingda Wang, Yingzhong Li, Hongming Wang
Summary: Understanding and implementing ordered supramolecular assembly in organic photothermal materials is challenging but significant. In this study, an amphipathic squaraine dye (PSQ) with a poly (ethylene glycol) chain attached was synthesized and self-assembled into nanospheres with well-defined H-dimeric substructures. Molecular dynamics simulations were conducted to illustrate the self-assembly process. The resulting H-dimeric nanospheres showed ultrahigh photothermal conversion efficiency and exhibited good stability, biocompatibility, tumor accumulation, and efficient tumor inhibition in photothermal therapy. These findings provide a unique platform for the precise design of small-molecule photothermal agents for future clinical applications of photothermal therapy.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Multidisciplinary Sciences
William G. Tobias, Kyle Matsuda, Jun-Ru Li, Calder Miller, Annette N. Carroll, Thomas Bilitewski, Ana Maria Rey, Jun Ye
Summary: Precise control of interacting molecules was achieved, allowing for the realization of quantum phenomena. Ultracold molecules confined in optical lattice were prepared and imaged using an electric field gradient. The local chemical reaction rate was regulated by adjusting the interactions between molecules.
Article
Physics, Multidisciplinary
Rasheed Shaik, Hari R. Varma, Mohamed El-Amine Madjet, Fulu Zheng, Thomas Frauenheim, Himadri S. Chakraborty
Summary: Light-induced energy confinement in nanoclusters through plasmon excitations influences various applications and can be probed by the resonant decay of these excitations. Transfer of a part of this decay amplitude to a second conjugated cluster offers control and efficacy in sharing energy nonlocally. This transfer can be detected experimentally using the photoelectron velocity map imaging technique.
PHYSICAL REVIEW LETTERS
(2023)
Article
Engineering, Electrical & Electronic
Nazmiye Kaplan, Enis Tasci, Mustafa Emrullahoglu, Halil Gokce, Nihat Tugluoglu, Serkan Eymur
Summary: The study synthesized and characterized an alpha-styryl substituted BODIPY compound, investigating its structural and electrical properties through Density Functional Theory analysis. The compound showed potential for applications in optoelectronic devices.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Engineering, Electrical & Electronic
Afshan Mohajeri, Maryam Farmani
Summary: This study investigates the tuning of photophysical properties of polycyclic aromatic hydrocarbons (PAHs) by manipulating their morphology and size. It is found that less aromatic and smaller energy gap morphologies, such as circulene and triangulene, have smaller reorganization energy and are better candidates for charge transport materials. Excitation energies of the strongest low-lying electronic transition in the considered PAHs span the visible region and exhibit size tunability. Some oligoacene and triangulene families show plasmonic behavior, which is important for lighter optical device fabrication compared with metallic systems. The effect of sulfur heteroatoms on circulene and sunflower morphologies is also explored.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Biochemistry & Molecular Biology
Valentin Maffeis, Bruno Jousselme, Thomas Gustavsson
Summary: This study investigates the excited state relaxation dynamics of the photosensitizer P1 in p-type dye-sensitized solar cells, showing that the dye undergoes electronic relaxation from the FC state to a CT state in a polar environment. The fluorescence is moderately quenched in solution and on mesoporous Al2O3 isolator but dramatically more on NiO semiconductor, with the sub-picosecond process assigned to hole injection confirming direct electron transfer from the FC state into the NiO valence band.
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Yaxiao Guo, Lanlan He, Jiaxin Guo, Yu Guo, Fuguo Zhang, Linqin Wang, Hao Yang, Chenhao Xiao, Yi Liu, Yongsheng Chen, Zhaoyang Yao, Licheng Sun
Summary: Utilizing S-O secondary interaction for noncovalent conformational locking is crucial in enhancing the conductivity of polymeric HTMs.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Materials Science, Multidisciplinary
Xinjun Han, Hongli Liu, Shirong Wang, Yichen Pan, Xianggao Li
Summary: A simplified TADF-OLED without HIL and HTL was achieved by modifying the surface of ITO with a composite self-assembled monolayer. This method increased the work function of ITO, improved the quality of the emitting layer film, and facilitated hole injection. The HIL/HTL-free TADF-OLED exhibited favorable luminescence performance and provided an effective method for simplifying TADF-OLED structures for commercial application.
ACS MATERIALS LETTERS
(2023)
Article
Engineering, Mechanical
Ying Xie, Ying Xu, Jun Ma
Summary: Identical nonlinear oscillators can achieve synchronous states through regulation, while non-identical oscillators can reach phase lock when the coupling channels are controllable. Continuous energy supply and pumping are crucial for periodic or chaotic oscillators and energy exchange occurs when coupling channels are activated. In biological neurons, continuous diffusion of intracellular and extracellular ions activates an electromagnetic field, and the inner field energy can be approximated by the equivalent Hamilton energy of the neuron. This paper investigates the impact of energy diversity on the desynchronization of neurons with parameter diversity, and emphasizes the importance of distinct energy diversity in preventing seizures accompanied by synchronous bursting in neurons.
NONLINEAR DYNAMICS
(2023)
Article
Materials Science, Multidisciplinary
Sheerin Naqvi, Asit Patra
Summary: This study investigates a series of small molecules used as hole transport materials in perovskite solar cells by theoretical calculation and experimental comparison, revealing the impact of different moieties on the electronic properties of molecules, providing important insights for designing more efficient functional materials.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Aurelien M. A. Leguy, Pooya Azarhoosh, M. Isabel Alonso, Mariano Campoy-Quiles, Oliver J. Weber, Jizhong Yao, Daniel Bryant, Mark T. Weller, Jenny Nelson, Aron Walsh, Mark van Schilfgaarde, Piers R. F. Barnes
Article
Chemistry, Multidisciplinary
Rebecca A. Belisle, William H. Nguyen, Andrea R. Bowring, Philip Calado, Xiaoe Li, Stuart J. C. Irvine, Michael D. McGehee, Piers R. F. Barnes, Brian C. O'Regan
ENERGY & ENVIRONMENTAL SCIENCE
(2017)
Article
Chemistry, Multidisciplinary
Tian Du, Jinhyun Kim, Jonathan Ngiam, Shengda Xu, Piers R. F. Barnes, James R. Durrant, Martyn A. McLachlan
ADVANCED FUNCTIONAL MATERIALS
(2018)
Article
Energy & Fuels
Shilpi Shital, Sanjay Kumar Swami, Piers Barnes, Viresh Dutta
Article
Chemistry, Physical
Un-Gi Jong, Chol-Jun Yu, Gum-Chol Ri, Andrew P. McMahon, Nicholas M. Harrison, Piers R. F. Barnes, Aron Walsh
JOURNAL OF MATERIALS CHEMISTRY A
(2018)
Article
Multidisciplinary Sciences
Benjamin Moss, Kee Kean Lim, Alessandro Beltram, Savio Moniz, Junwang Tang, Paolo Fornasiero, Piers Barnes, James Durrant, Andreas Kafizas
SCIENTIFIC REPORTS
(2017)
Article
Chemistry, Physical
Yinghong Hu, Laura M. Spies, Diego Alonso-Alvarez, Priyanka Mocherla, Harry Jones, Jonas Hanisch, Thomas Bein, Piers R. F. Barnes, Pablo Docampo
JOURNAL OF MATERIALS CHEMISTRY A
(2018)
Article
Physics, Fluids & Plasmas
F. Manke, M. Baquero-Ruiz, I Furno, O. Chellai, A. Fasoli, P. Ricci
PLASMA PHYSICS AND CONTROLLED FUSION
(2020)
Article
Chemistry, Physical
Davide Moia, Masato Abe, Pawel Wagner, Hiromu Saguchi, Nagatoshi Koumura, Jenny Nelson, Piers R. F. Barnes, Shogo Mori
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Editorial Material
Energy & Fuels
Philip Calado, Piers R. F. Barnes
Article
Physics, Fluids & Plasmas
D. Galassi, C. Theiler, T. Body, F. Manke, P. Micheletti, J. Omotani, M. Wiesenberger, M. Baquero-Ruiz, I. Furno, M. Giacomin, E. Laribi, F. Militello, P. Ricci, A. Stegmeir, P. Tamain, H. Bufferand, G. Ciraolo, H. De Oliveira, A. Fasoli, V. Naulin, S. L. Newton, N. Offeddu, D. S. Oliveira, E. Serre, N. Vianello
Summary: This paper presents a rigorous validation of full-scale simulations of a newly developed X-point scenario in the basic toroidal plasma device TORPEX. The simulations were able to qualitatively reproduce some characteristics of the X-point dynamics, but generally underestimated the fluctuation levels. The results reveal the challenges in reproducing plasma dynamics near an X-point and provide a clear path for future developments in turbulence codes.
PHYSICS OF PLASMAS
(2022)
Article
Physics, Fluids & Plasmas
F. Manke, M. Baquero-Ruiz, I Furno, O. Chellai, A. Fasoli, P. Ricci
Article
Physics, Fluids & Plasmas
F. Manke, M. Baquero-Ruiz, I Furno, O. Chellai, A. Fasoli, P. Ricci
Article
Chemistry, Multidisciplinary
Davide Moia, Ilario Gelmetti, Phil Calado, William Fisher, Michael Stringer, Onkar Game, Yinghong Hu, Pablo Docampo, David Lidzey, Emilio Palomares, Jenny Nelson, Piers R. F. Barnes
ENERGY & ENVIRONMENTAL SCIENCE
(2019)
Article
Chemistry, Multidisciplinary
Davide Moia, Alexander Giovannitti, Anna A. Szumska, Iuliana P. Maria, Elham Rezasoltani, Michael Sachs, Martin Schnurr, Piers R. F. Barnes, Iain McCulloch, Jenny Nelson
ENERGY & ENVIRONMENTAL SCIENCE
(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)