Article
Engineering, Electrical & Electronic
Saif Khan Mohammed
Summary: The paper rigorously derives Orthogonal Time Frequency Space (OTFS) modulation using the ZAK representation, providing robustness to channel induced Doppler shift. The received basis signals in the delay-Doppler (DD) domain are localized, reducing interference and allowing for joint equalization of information symbols. Compared to OFDM, DD domain modulation exhibits better robustness to channel induced Doppler shift.
IEEE TRANSACTIONS ON VEHICULAR TECHNOLOGY
(2021)
Article
Chemistry, Physical
Eun Ho Kim, June Ho Lee, Seong Hun Kim, Jun Hyeong Gu, Donghwa Lee
Summary: The research reveals that in CsSnBr3, the Sn vacancy formed by oxidizing Sn2+ is stabilized on the surface, limiting further oxidation; while in MASnBr3, the Sn vacancy moves to the bulk region, resulting in a continuous oxidation process. The stabilization of Sn vacancy is closely related to the polarization caused by the A-site cation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Dorothy Miaoyu Huang, Austin T. Green, Craig C. Martens
Summary: In this paper, we derive the energy-conserving momentum jumps employed by the fewest switches surface hopping (FSSH) method from the perspective of quantum trajectory surface hopping (QTSH). The FSSH algorithm can be derived from first principles for localized nonadiabatic transitions. For general processes, the quantum forces characterizing the QTSH method provide accurate results for nonadiabatic dynamics with rigorous energy conservation, without resorting to the artificial momentum rescaling of FSSH.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Astronomy & Astrophysics
M. Fayolle, D. Dirkx, P. N. A. M. Visser, V Lainey
Summary: The paper discusses using mutual approximations of satellites in the sky plane as a different type of astronomical observation to improve satellite ephemerides accuracy. By developing an analytical method to include central instants as direct observables and evaluating the quality of the resulting solution. The results show that the analytical expressions for central instant partials were numerically validated, and careful assessment is needed when choosing between central instants and alternative observables.
ASTRONOMY & ASTROPHYSICS
(2021)
Article
Physics, Multidisciplinary
Jiri Voltr
Summary: The paragraph discusses the global conservation laws requiring fundamental interactions to transfer information between particles, and deriving the most fundamental information transfers and their basic properties from first principles. By considering the characteristic properties of each interaction, it is possible to identify candidates for gravitational, electromagnetic, strong scattering, and weak decay interactions.
EUROPEAN PHYSICAL JOURNAL PLUS
(2021)
Review
Chemistry, Multidisciplinary
Timothy T. Duignan, Shawn M. Kathmann, Gregory K. Schenter, Christopher J. Mundy
Summary: This article emphasizes the significance of using quantum mechanics based first-principles interaction potentials to enhance the understanding of electrolyte solutions, with a focus on quantum density functional theory combined with molecular dynamics simulation. The balance between local structure and long-range correlations is crucial for predicting thermodynamics of single ions and collective interactions.
ACCOUNTS OF CHEMICAL RESEARCH
(2021)
Article
Engineering, Multidisciplinary
Sun JunXi, Du Wan, Xiao Bin, Wu YuQin, Liu Yi, Zhang TongYi
Summary: This study utilized first-principles density functional theory calculations to investigate the phase and site occupancy preferences of 11 alloying elements in Ni and Ni3Al, finding that the alloying elements tend to prefer occupying the Ni phase over the Ni3Al phase.
SCIENCE CHINA-TECHNOLOGICAL SCIENCES
(2021)
Review
Chemistry, Multidisciplinary
Franois Mouvet, Justin Villard, Viacheslav Bolnykh, Ursula Rothlisberger
Summary: This article introduces three methods to improve the efficiency of FPMD simulations, including an efficient implementation of FPMD-QM/MM simulations, specially devised multiple-time-step algorithms, and machine learning models. These methods significantly speed up FPMD simulations while preserving real-time dynamics and accuracy.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Kangtai Sun, Zhibin Gao, Jian-Sheng Wang
Summary: The study of Phonon Hall effect (PHE) has garnered significant interest in recent years, with theoretical and experimental investigations published. While experiments focus on complex materials, theoretical research remains centered around phenomenon-based models. By utilizing first-principles calculations, scientists aim to explore PHE in real materials and propose potential directions for future research.
Article
Health Care Sciences & Services
Alexandros Rekkas, David van Klaveren, Patrick B. Ryan, Ewout W. Steyerberg, David M. Kent, Peter R. Rijnbeek
Summary: This study proposes a standardized scalable framework to extend the assessment of treatment effect heterogeneity to the observational setting. The framework consists of five steps: definition of research aim, identification of relevant databases, development of prediction model, estimation of treatment effect within risk strata, and presentation of results. It allows for the evaluation of differential treatment effects across risk strata.
NPJ DIGITAL MEDICINE
(2023)
Article
Mathematics, Interdisciplinary Applications
Marcelo N. Kuperman, Guillermo Abramson
Summary: The search for more realistic models for interacting species has led to adaptations of the original Lotka-Volterra equations, including the Allee effect and different types of functional response. However, a correct implementation of both ideas together requires a careful formulation, as density dependent carrying capacity combined with the Allee effect can lead to meaningless effects. Specific difficulties in predator-prey and two-species competition models are illustrated, along with the proposed solution of carefully including corresponding cubic terms.
CHAOS SOLITONS & FRACTALS
(2021)
Article
Chemistry, Physical
Xinli Wang, Canying Cai, Guangwen Zhou
Summary: Through first-principles calculations based on density functional theory, the study reveals the impact of water vapor on the formation, migration, and aggregation of atomic defects in aluminum oxide phases during high-temperature oxidation. The atomic origins of water vapor in inducing faster alumina scale growth compared to dry oxygen are elucidated, suggesting ways to manipulate the oxidation kinetics of alumina-forming alloys by controlling oxidizing atmospheres.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Mathematics, Applied
Demou Luo, Qiru Wang
Summary: This paper investigates the global dynamics of a Beddington-DeAngelis amensalism model with strong Allee effect on the second species. The analysis includes various possible bifurcations, existence and stability of equilibria, as well as global phase portraits of the system. Two conditions for two transcritical bifurcations are derived, and numerical simulations are provided to support the theoretical results.
APPLIED MATHEMATICS AND COMPUTATION
(2021)
Article
Mechanics
Sergey G. Chefranov
Summary: An alternative method to the complete form of the Mie-Gruneisen equation of state is proposed, which is based on the first law of thermodynamics and a new form of the virial theorem. The new form of the virial theorem allows for a variable power-law exponent of the particles interaction potential and is a generalization of the similarity method. In this new equation of state, the internal potential energy is described as a solution of a nonlinear Riemann-Hopf type equation.
Article
Chemistry, Applied
Suiting Ning, Ziye Zhang, Ni Hu, Ningjie Lv, Man Jiang, Ning Qi, Zhiquan Chen
Summary: Metal-organic frameworks (MOFs) have low lattice thermal conductivity, making them advantageous for thermoelectric applications. However, their low electrical conductivity hinders their thermoelectric performance. In this work, the electrical conductivity of MOFs is improved by infiltrating pillar molecules into layered MOFs. This strategy significantly increases the electrical conductivity and suggests that MOFs have potential as thermoelectric materials.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Ecology
Jorge Pena, Aviad Heifetz, Georg Noldeke
Summary: Cooperation usually becomes harder to sustain as groups become larger, but in some cases, increasing group size can increase the probability of cooperation. The expected payoff and the probability of provision of the public good vary with the cost of cooperation.
THEORETICAL POPULATION BIOLOGY
(2024)
