Article
Computer Science, Interdisciplinary Applications
Allison Anderson, Abhishektha Boppana, Ryan Wall, Claudia Ziegler Acemyan, Jurine Adolf, David Klaus
Summary: This research presents a framework for understanding XR environments in the context of design and engineering complex systems. By categorizing XR environments into four categories, providing definitions for common vernacular, and mapping them to human sensing modalities and technical requirements to enhance human experience in XR environments. The utility of this framework is demonstrated in a case study involving spacecraft habitat design, showing its practicality and potential for extension to other applications.
Article
Engineering, Marine
Antonio Vasilijevic, Jens Einar Bremnes, Martin Ludvigsen
Summary: This paper introduces the development of a remote marine/subsea operational infrastructure by NTNU's Applied Underwater Robotics Laboratory. It discusses the popularity and advantages of remote experimentation, as well as the development of a virtual experimentation environment. By leveraging remote and virtual experimentation technologies, relevant results can be achieved in a shorter time frame and at a reduced cost.
JOURNAL OF MARINE SCIENCE AND ENGINEERING
(2023)
Article
Environmental Sciences
Violet Walker, Fernando Vanegas, Felipe Gonzalez
Summary: This work proposes a modeling approach and software framework for coordinating multiple UAVs in large, complex, and partially observable environments for target finding or surveying points of interest. The framework includes mapping and path-solving using an extended NanoMap library, solving the global planning problem using an online model-based solver, and solving the local control problem using deep reinforcement learning. Simulated testing shows that the proposed framework enables multiple UAVs to search and target-find within large, complex, and partially observable environments.
Article
Automation & Control Systems
Alaa Z. Abdulghafoor, Efstathios Bakolas
Summary: The article addresses the issue of motion coordination in a multiagent network tracking a multitarget system in a region with dynamic obstacles. It characterizes a density path representing the expected evolution of the multitarget system using an adaptive optimal control method. The proposed Voronoi distributed motion coordination algorithm determines individual control inputs for each agent to track the multitarget system while avoiding obstacles and collisions with teammates.
IEEE TRANSACTIONS ON CYBERNETICS
(2023)
Article
Energy & Fuels
Stefan Woltmann, Julia Kittel
Summary: The paper discusses the importance of using Multi-Agent Systems (MAS) in the power grid field and the challenges in practical application. It presents a MAS to help DR aggregators improve system management and designs technical implementations on standard industrial equipment based on the requirements of the German DR market.
Article
Construction & Building Technology
Arianna Latini, Elisa Di Giuseppe, Marco D'Orazio
Summary: The study aims to validate the use of Virtual Reality (VR) in research on comfort, productivity, and adaptive behavior in offices. The validation process involved 104 participants performing tests and surveys in both real and virtual environments. The results confirmed the ecological validity of VR and its potential for user-centered design and multi-domain comfort investigations.
BUILDING AND ENVIRONMENT
(2023)
Article
Health Care Sciences & Services
Jayson S. Marwaha, Adam B. Landman, Gabriel A. Brat, Todd Dunn, William J. Gordon
Summary: The adoption and implementation of digital health tools in large, complex health systems is a challenge. This article proposes nine dimensions for evaluating clinically validated digital health tools and suggests strategies for selecting and planning implementation in this setting.
NPJ DIGITAL MEDICINE
(2022)
Article
Multidisciplinary Sciences
Saeed Ghorbani, Kimia Mahdaviani, Anne Thaler, Konrad Kording, Douglas James Cook, Gunnar Blohm, Nikolaus F. Troje
Summary: The dataset contains 9 hours of optical motion capture data, 17 hours of video data, and 6.6 hours of inertial measurement units data, which can be used for research on human pose estimation, action recognition, motion modeling, gait analysis, and body shape reconstruction.
Article
Computer Science, Software Engineering
Paulo Ricardo Knob, Natalia Dal Pizzol, Soraia Raupp Musse, Catherine Pelachaud
Summary: This paper presents a novel approach for developing an embodied conversation agent (ECA) with empathy capabilities. The proposed empathy model, connected to the ECA's memory, was evaluated through experiments with volunteers to measure its impact on user experience (UX). The results showed that the association of memory with the empathy model made interactions with the ECA more enjoyable for users, suggesting that displaying empathy can have a positive impact on user experience in conversational agents. Overall, this paper contributes valuable insights to the field of embodied conversational agents and human-computer interaction.
Article
Computer Science, Information Systems
Antonio J. Rueda-Ruiz, Carlos J. Ogayar-Anguita, Rafael J. Segura-Sanchez, Juan A. Bejar-Martos, Jorge Delgado-Garcia
Summary: The widespread use of LiDAR technology has resulted in a growing availability of massive high-resolution point datasets, requiring new approaches for efficient organization, storage, filtering, visualization, processing, and analysis. SPSLiDAR is a conceptual model with a simple interface for LiDAR data repositories that can be adapted to different applications, allowing the arrangement of related datasets into global workspaces, support for overlapping datasets with different resolutions, and hierarchical organization of point data.
INTERNATIONAL JOURNAL OF GEOGRAPHICAL INFORMATION SCIENCE
(2022)
Article
Automation & Control Systems
J. Conesa, F. J. Mula, M. Contero, J. D. Camba
Summary: The use of collaborative applications in problem-solving is crucial in educational and professional settings. However, the demand for computational resources increases as the level of immersion and realism in Virtual Reality (VR) technology grows. This paper presents a software framework based on multi-agent systems that separates rendering processes from data management and communication tasks, resulting in improved collaborative processes and virtual reality-based applications.
ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE
(2023)
Article
Engineering, Biomedical
Michal Kafri, Patrice L. Weiss, Gabriel Zeilig, Moshe Bondi, Ilanit Baum-Cohen, Rachel Kizony
Summary: Virtual reality enables objective and accurate measurement of behavior in ecologically valid environments. This study compared cognitive strategies and gait characteristics of young and older adults performing a complex task in a real shopping mall and a high-fidelity virtual replica. Older adults showed difficulties mainly in cognitive aspects, indicating a need for evaluation during complex task performance.
JOURNAL OF NEUROENGINEERING AND REHABILITATION
(2021)
Article
Education & Educational Research
Tycho T. De Back, Angelica M. Tinga, Max M. Louwerse
Summary: This paper provides recommendations for designing immersive educational settings, covering strategies to optimize cognitive load, foster collaborative learning, leverage platform-specific affordances, mitigate platform-specific limitations, and obtain additional benefits. These recommendations are illustrated using a collaborative virtual reality environment that has shown to yield learning gains.
INTERACTIVE LEARNING ENVIRONMENTS
(2021)
Article
Computer Science, Software Engineering
Yangzi Dong, Chao Peng
Summary: This study presents a fine-grained parallel rendering approach that integrates a view-dependent LOD selection strategy with inter-GPU load balancing method to ensure efficient handling of data by each GPU without replication. A new multi-GPU out-of-core method minimizes data transfer from CPU to GPUs by utilizing frame-to-frame coherence. Comprehensive evaluation is provided to analyze efficiency and scalability of the execution components in extremely large scenes.
Article
Education & Educational Research
Alex Barrett, Austin Pack, Yajing Guo, Ningjuan (Joanne) Wang
Summary: This study investigated learner attitudes towards using virtual reality learning environments to learn Chinese. The results showed that learners had a positive attitude towards using virtual environments for Chinese language learning. However, difficulties in interaction within the virtual environment seemed to affect learners' perceived ease of use of the technology, suggesting that consideration for learners' virtual literacies is important in designing VR learning environments.
INTERACTIVE LEARNING ENVIRONMENTS
(2023)
Article
Chemistry, Physical
Juergen Gauss, Simon Blaschke, Sophia Burger, Tommaso Nottoli, Filippo Lipparini, Stella Stopkowicz
Summary: A rigorous analysis of the use of Cholesky decomposition (CD) for two-electron integrals in quantum-chemical calculations with finite or perturbative magnetic fields is carried out. The article investigates the consideration of permutational symmetry in such calculations and proposes a modified CD procedure for the finite-field case. It also derives CD expressions for derivative two-electron integrals in the case of a perturbative magnetic field. The suggested methods are validated through numerical examples involving several hundred basis functions.
Article
Chemistry, Physical
Robin Feldmann, Alberto Baiardi, Markus Reiher
Summary: This work introduces a generalized framework based on concepts from differential geometry for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms. Within this framework, the augmented Roothaan-Hall (ARH) algorithm is extended to handle unrestricted electronic and nuclear-electronic calculations. The authors demonstrate that ARH offers a great balance between stability and computational cost for SCF problems that are difficult to converge using conventional first-order optimization strategies. For electronic calculations, ARH overcomes the slow convergence of orbitals in correlated molecules, illustrated by examples of iron-sulfur clusters. For nuclear-electronic calculations, ARH significantly improves convergence even for small molecules, as shown with a series of protonated water clusters.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Patrizia Mazzeo, Shaima Hashem, Filippo Lipparini, Lorenzo Cupellini, Benedetta Mennucci
Summary: In this study, we propose a new method that combines the accuracy of a polarizable embedding QM/MM approach with the computational efficiency of an excited-state self-consistent field method to investigate the excited-state dynamics of molecules embedded in complex matrices. We apply this method to the photoactivation of the blue-light-using flavin (BLUF) domain of the AppA protein and demonstrate the presence of a proton-coupled electron transfer (PCET) process, which has been suggested in other BLUF proteins.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Nora M. Kreienborg, Qin Yang, Corina H. Pollok, Julien Bloino, Christian Merten
Summary: The inclusion of anharmonicity in vibrational spectral analysis is mainly limited to small molecular systems. This limitation is due to the computational costs associated with larger systems and the lack of clear criteria for the identification of resonances. However, recent advances in vibrational perturbation theory (VPT2) have made it possible to handle resonance problems more transparently. This study demonstrates the importance of experimental benchmarking and highlights the mutual stimulation between experimental techniques and computational models.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Biochemistry & Molecular Biology
Alberto Baiardi, Matthias Christandl, Markus Reiher
Summary: Molecular biology and biochemistry interpret microscopic processes in terms of molecular structures and interactions, which are quantum mechanical. However, computational solution of quantum mechanical equations is challenging. Classical mechanics is often used to understand molecular function, mapping electron and nucleus interactions onto classical surrogate potentials. This simplifies computation but ignores quantum correlations. This work discusses how quantum computation can improve simulations of biomolecules, considering both quantum mechanical and classical problems in molecular biology, as well as data-driven approaches of bioinformatics.
Article
Chemistry, Physical
Piero Lafiosca, Luca Nicoli, Luca Bonatti, Tommaso Giovannini, Stefano Corni, Chiara Cappelli
Summary: We propose quantum mechanics/frequency dependent fluctuating charge (QM/ω FQ) and fluctuating dipoles (QM/ω FQFμ) multiscale approaches for modeling surface-enhanced Raman scattering spectra of molecular systems adsorbed on plasmonic nanostructures. These methods utilize classical physics to describe the plasmonic properties of noble metal nanostructures and graphene-based materials, with the inclusion of an ad-hoc correction for quantum tunneling. Selected test cases demonstrate the robustness and reliability of both QM/ω FQ and QM/ω FQFμ approaches, as their computed results agree with available experiments.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Tommaso Giovannini, Gioia Marrazzini, Marco Scavino, Henrik Koch, Chiara Cappelli
Summary: This paper presents a new multiscale approach for studying the electronic structure of open shell molecular systems in an external environment. The method involves coupling multilevel Hartree-Fock and Density Functional Theory with Molecular Mechanics force fields. The system is divided into active and inactive parts, describing relevant interactions at the quantum level, while the surrounding Molecular Mechanics part allows for a consistent treatment of long-range electrostatic and polarization effects. The approach is also extended to the calculation of hyperfine coupling constants and applied to selected nitroxyl radicals in an aqueous solution.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Giovanni Li Manni, Ignacio Fdez. Galvan, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-Gonzalez, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdan, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuellar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickael G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferre, Michael Filatov (Gulak), Laura Gagliardi, Marco Garavelli, Leticia Gonzalez, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krosnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo Lopez Rios, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Morchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuan, Thies Romig, Arta Anushirwan Safari, Aitor Sanchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sorensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voss, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Summary: This article describes the developments of the open-source OpenMolcas chemistry software environment since spring 2020, focusing on the novel functionalities in the stable branch and interfaces with other packages. These developments cover a wide range of topics in computational chemistry and provide an overview of the chemical phenomena and processes that OpenMolcas can address.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Natalia Rojas-Valencia, Sara Gomez, Tommaso Giovannini, Chiara Cappel, Albeiro Restrepo, Francisco Nunez-Zarur
Summary: UV-vis spectra of anionic ibuprofen and naproxen in a model lipid bilayer of the cell membrane are investigated using computational techniques in combination with a comparative analysis of drug spectra in purely aqueous environments. The simulations aim at elucidating the intricacies behind the negligible changes in the maximum absorption wavelength in the experimental spectra; Results suggest that the molecular orbitals involved in the electronic transitions are the same, regardless of the chemical environment. A thorough analysis of the contacts between the drug and water molecules reveals that no significant changes in UV-vis spectra are a consequence of ibuprofen and naproxen molecules being permanently microsolvated by water molecules, despite the presence of lipid molecules.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Correction
Chemistry, Physical
Piero Lafiosca, Tommaso Giovannini, Michele Benzi, Chiara Cappelli
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Robin Feldmann, Alberto Baiardi, Markus Reiher
Summary: In this paper, a symmetry projection technique is presented for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions. A trial wave function with the correct symmetry properties is generated by projecting the wave function onto representations of the three-dimensional rotation group. The efficiency of the technique is demonstrated by calculating the energies of low-lying rotational states of H-2 and H-3(+) molecules.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Review
Chemistry, Multidisciplinary
Tommaso Giovannini, Chiara Cappelli
Summary: Solvent effects can significantly alter molecular spectral signals. Continuum and atomistic solvation models are the most effective approaches for properly describing these effects. This feature article reviews the continuum and atomistic descriptions in the calculation of molecular spectra, comparing their similarities and differences from a formal perspective and analyzing their computational advantages and disadvantages. Various spectral signals of increasing complexity are considered, and illustrative examples are discussed to highlight the differences between the two approaches.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Medicinal
Sara Gomez, Piero Lafiosca, Franco Egidi, Tommaso Giovannini, Chiara Cappelli
Summary: UV-Resonance Raman (RR) spectroscopy is a valuable tool for studying drug-receptor binding at the molecular level. In this paper, a computational protocol using a quantum mechanics/molecular mechanics (QM/MM) approach is proposed to simulate RR spectra of complex systems. The protocol is applied to investigate RR spectra of the chemotherapy drug doxorubicin (DOX) intercalated into DNA, and the computed results agree well with experimental data, demonstrating the reliability of the approach.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Robin Feldmann, Alberto Baiardi, Markus Reiher
Summary: We propose a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treats electrons and nuclei equally. By projecting the wave function onto representations of the three-dimensional rotation group, the technique generates a trial wave function with the correct symmetry properties and makes the wave function an eigenfunction of the angular momentum operator.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Giovanni Li Manni, Ignacio Fdez. Galvan, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-Gonzalez, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdan, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuellar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickael G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferre, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia Gonzalez, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krosnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo Lopez Rios, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Morchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuan, Thies Romig, Arta Anushirwan Safari, Aitor Sanchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sorensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voss, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Summary: This article describes the recent developments in the open-source chemistry software environment, OpenMolcas, since spring 2020. It focuses on the new functionalities and interfaces with other packages. The article presents various topics in computational chemistry, including electronic structure theory, electronic spectroscopy simulations, molecular structure optimizations, ab initio molecular dynamics, and other new features. Overall, it highlights the capabilities of OpenMolcas in addressing chemical phenomena and processes, making it an attractive platform for advanced atomistic computer simulations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
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)
