Results 41 to 50 of about 21,812,597 (319)

First-Principles-Based Optimized Design of Fluoride Electrolytes for Sodium-Ion Batteries

Molecules, 2022
Because of the abundance and low cost of sodium, sodium-ion batteries (SIBs) are next-generation energy storage mediums. Furthermore, SIBs have become an alternative option for large-scale energy storage systems.
Shuhan Lu, Bingqian Wang, Panyu Zhang, Xiaoli Jiang, Xinxin Zhao, Lili Wang, Zhixiang Yin, Jianbao Wu   +7 more
doaj   +1 more source

Cumulene Molecular Wire Conductance from First Principles [PDF]

, 2010
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts.
A. Grigoriev, F. Innocenti, G. Wendin, J. Prasongkit, Rajeev Ahuja, S. Datta   +5 more
core   +2 more sources

Shedding light on moiré excitons: A first-principles perspective [PDF]

Science Advances, 2020
First-principles simulations are performed to shed light on moiré excitons in twisted MoS2/WS2 heterostructures. Moiré superlattices in van der Waals (vdW) heterostructures could trap long-lived interlayer excitons.
Hongli Guo, Xu Zhang, G. Lu
semanticscholar   +1 more source

Agentic Finance: An Adaptive Inference Framework for Bounded-Rational Investing Agents

Entropy
We propose Adaptive Inference, a portfolio management framework extending Active Inference to non-stationary financial environments. The framework integrates inference, control, and execution under endogenous uncertainty, modeling investment decisions as
Samuel Montañez Jacquez, John H. Clippinger, Matthew Moroney   +2 more
doaj   +1 more source

Ferroelectric Phase Transitions from First Principles [PDF]

, 1995
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of ``lattice Wannier
Rabe, K. M., Waghmare, U. V.
core   +3 more sources

Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX₃ (X = F, Cl, Br, I)

Molecules, 2023
We utilized a first-principle density functional theory for a comprehensive analysis of CsPbX3 (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties ...
Yang Liu, Canxiang Fang, Shihe Lin, Gaihui Liu, Bohang Zhang, Huihui Shi, Nan Dong, Nengxun Yang, Fuchun Zhang, Xiang Guo, Xinghui Liu   +10 more
doaj   +1 more source

Semiclassical Universe from First Principles

, 2004
Causal Dynamical Triangulations in four dimensions provide a background-independent definition of the sum over space-time geometries in nonperturbative quantum gravity.
Ambjørn, Ambjørn, Ambjørn, Ambjørn, Ambjørn, Ambjørn, Ambjørn, Antoniadis, Dasgupta, Gibbons, Halliwell, Halliwell, Hartle, J. Ambjørn, J. Jurkiewicz, Linde, Newman, R. Loll, Rubakov, Teitelboim, Teitelboim, Vilenkin, Vilenkin, Vilenkin, Vilenkin, Weinberg   +25 more
core   +2 more sources

Exploring Spin-Phonon Coupling in Magnetic 2D Metal-Organic Frameworks

Nanomaterials, 2023
Layered magnetic metal-organic frameworks (MOFs) are an emerging class of materials that can combine the advantages of both MOFs and 2D magnetic crystals.
Diego López-Alcalá, Alberto M. Ruiz, José J. Baldoví   +2 more
doaj   +1 more source

Discrepancy between experimental and theoretical β-decay rates resolved from first principles [PDF]

Nature Physics, 2019
The dominant decay mode of atomic nuclei is beta decay (β-decay), a process that changes a neutron into a proton (and vice versa). This decay offers a window to physics beyond the standard model, and is at the heart of microphysical processes in stellar ...
P. Gysbers, G. Hagen, J. Holt, G. Jansen, T. Morris, P. Navrátil, Thomas Papenbrock, S. Quaglioni, A. Schwenk, Steven Ragnar Stroberg, K. Wendt   +10 more
semanticscholar   +1 more source

Interatomic Coulombic electron capture from first principles [PDF]

, 2018
Interatomic Coulombic electron capture (ICEC) is an environment-assisted process in which a free electron can efficiently attach to an ion, atom or molecule by transferring the excess energy to a neighboring species. Absolute cross sections are necessary
Cederbaum, Lorenz S., Gokhberg, Kirill, Gorfinkiel, Jimena D., Miteva, Tsveta, Sisourat, Nicolas   +4 more
core   +3 more sources