Article
Spectroscopy
ShuaiShuai Liu, Guangbao Wang, Ya Li, Xucheng Li, Wuyin Huang, Eryin Feng
Summary: The feasibility of laser cooling BN- anion was theoretically investigated, and ab initio calculations were performed on three low-lying states with good agreement with available data. A cooling scheme using three laser beams was proposed, and population dynamics were studied with the rate equation approach, showing promising results for stopping the BN- anion molecule in a cryogenic beam.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Computer Science, Interdisciplinary Applications
Anup Kumar Mandia, Bhaskaran Muralidharan, Jung-Hae Choi, Seung-Cheol Lee, Satadeep Bhattacharjee
Summary: The module calculates the mobility and conductivity of semiconducting materials using Rode's algorithm with good agreement to experimental results, and shows favorable improvement compared to the RTA method.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Zsuzsanna Koczor-Benda, Teodora Mateeva, Edina Rosta
Summary: In this study, a binless formulation of the dynamic weighted histogram analysis method (DHAM) is proposed, which can be used for high-dimensional and Hamiltonian-based biasing to enhance sampling of electron transfer processes. By comparing with classical simulations and quantum chemistry calculations, it is found that this method can accurately predict the rates of electron transfer reactions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Review
Chemistry, Multidisciplinary
Kaichen Xie, Xiaosong Li, Ting Cao
Summary: Recent studies on the optical properties of 2D materials have revealed unique phenomena and features that arise from the nature of two- and multi-particle excited states. The theory, modeling, and ab initio calculations of these optically excited states have been reviewed, with different analytical and ab initio approaches compared to reveal their strengths and limitations. The understanding of optically excited states in 2D materials is crucial for both fundamental scientific research and future developments in quantum information science and nano-photonics.
ADVANCED MATERIALS
(2021)
Review
Crystallography
Chen-Kai Qiao, Jian-Wei Wei, Lin Chen
Summary: This review article summarizes the ab initio calculation of the Compton scattering process and focuses on several approaches, including the free electron approximation, impulse approximation, incoherent scattering function/incoherent scattering factor, and scattering matrix. The main features and available ranges of these approaches are discussed, along with a brief introduction to databases and applications for Compton scattering.
Article
Chemistry, Organic
Thibaut Duhail, Tommaso Bortolato, Javier Mateos, Elsa Anselmi, Benson Jelier, Antonio Togni, Emmanuel Magnier, Guillaume Dagousset, Luca Dell'Amico
Summary: A light-driven method for the alpha-trifluoromethoxylation of ketones has been developed, showing good generality and efficiency under batch and flow conditions. The method demonstrates the potential in accessing a variety of elusive trifluoromethoxylated bioactive ingredients.
Article
Multidisciplinary Sciences
Aleksei Vasilievich Goncharov, Chibisov Andrey Chibisov
Summary: Designing stable quantum computers requires understanding the physical processes of ultrathin germanium layers, including atomic structure, electron density, and magnetic and quantum states. The study found that, even without holes, the total spin of the germanium layers follows the quantum state |1> in the negative pressure range. Hole states are predominantly localized in the volume structure of the layers, where magnetic states show a repetition period of 2a along the elongation axis of the slab.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Engineering, Electrical & Electronic
Ye Su, Hao Wang, Li-Bin Shi, Yan-Zhou Wang, Qing Liu, Ping Qian
Summary: Halide perovskite, a special semiconductor, is expected to be used in solar cells and electronic devices. This study predicts the mobility of tetragonal halide perovskite and finds that the carrier mobility is determined by the polar optical phonon model. The investigation reveals that the mobility is limited by LO phonon associated with the fluctuations of divalent transition metal cations and halogen anions.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Physics, Multidisciplinary
R. Wirth, J. M. Yao, H. Hergert
Summary: Starting from chiral nuclear interactions, the study evaluates the contribution of the leading-order contact transition operator to the nuclear matrix element of neutrinoless double-beta decay, showing that the contact term enhances the NME in calculations with commonly used chiral two- plus three-nucleon interactions. The study also examines the dependence of the amplitude on similarity renormalization group scale and chiral expansion order of the nuclear interaction, and finds that both dependences can be compensated by readjusting the low-energy constant.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Shuang Chen, Yong Pan
Summary: The effect of interlayer spacing on the catalytic properties of MoS2 has been systematically investigated. The expansion of interlayer spacing is found to enhance the catalytic hydrogen evolution of MoS2 under certain hydrogen coverages. Controllable tuning of the catalytic properties of MoS2 can be achieved by adjusting the interlayer spacing. The enhanced effect of interlayer expansion is attributed to the increased occupancy density of partially occupied antibonding orbitals near the Fermi level of Mo atoms, which enhances electron transfer.
APPLIED SURFACE SCIENCE
(2022)
Article
Multidisciplinary Sciences
Jeng-Yuan Tsai, Jinbo Pan, Hsin Lin, Arun Bansil, Qimin Yan
Summary: The study identifies suitable defect centers in two-dimensional transition metal dichalcogenides and assesses their potential as solid-state spin qubits through high-throughput simulations. The authors show that these atomically thin materials offer a new platform for scalable qubit fabrication and operation at room temperature. The presence of neutral antisite defects in the transition metal dichalcogenides is found to enable controllable spin qubits with a paramagnetic triplet ground state.
NATURE COMMUNICATIONS
(2022)
Article
Nanoscience & Nanotechnology
Jiaxiang Li, Kenta Yamanaka, Akihiko Chiba
Summary: By using thermodynamic and ab initio calculations, this study developed a non-equiatomic NiCoCrFe-based HEA with high Mo content and enhanced lattice distortion for solid-solution strengthening. The designed HEA exhibited a single fcc lattice and slight grain boundary segregation of excess Mo had negligible influence on lattice concentrations and solid-solution strengthening.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
Huaxiao Xie, Pan Deng, Zhentao Zhou, Heng Xiong, Xiumin Chen, Bin Yang, Baoqiang Xu, Huan Yang, Chaosong Meng, Xiaohui Wei
Summary: The thermal decomposition of Jamesonite can be used to obtain PbS and FeS. This study used thermodynamic calculations, dynamic simulations, and vacuum distillation experiments to explore the interaction mechanism between PbS and FeS. The results showed a tendency of separation between PbS and FeS, and theoretical calculations were consistent with experimental results.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
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
Yerbolat Dauletyarov, Andrei Sanov
Summary: This study explores the formation of weak covalent bonds leading to anionic charge-sharing dimerisation or polymerisation in microscopic cluster environments. It uses a coupled-monomers molecular-orbital model to describe the covalent bonding between cluster building blocks, providing insight into the competition between solvation and weak covalent interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
