Results 111 to 120 of about 576,632 (313)

Prediction of Structural Stability of Layered Oxide Cathode Materials: Combination of Machine Learning and Ab Initio Thermodynamics

Advanced Energy Materials, EarlyView.
In this work, we developed a phase‐stability predictor by combining machine learning and ab initio thermodynamics approaches, and identified the key factors determining the favorable phase for a given composition. Specifically, a lower TM ionic potential, higher Na content, and higher mixing entropy favor the O3 phase.
Liang‐Ting Wu, Milica Zdravković, Dijana Milosavljević, Konstantin Köster, Olivier Guillon, Jyh‐Chiang Jiang, Payam Kaghazchi   +6 more
wiley   +1 more source

Designing Memristive Materials for Artificial Dynamic Intelligence

Advanced Intelligent Discovery, EarlyView.
Key characteristics required of memristors for realizing next‐generation computing, along with modeling approaches employed to analyze their underlying mechanisms. These modeling techniques span from the atomic scale to the array scale and cover temporal scales ranging from picoseconds to microseconds. Hardware architectures inspired by neural networks
Youngmin Kim, Ho Won Jang
wiley   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Is Computing with Light All You Need? A Perspective on Codesign for Optical Artificial Intelligence and Scientific Computing

Advanced Intelligent Systems, EarlyView.
This perspective article considers what computations optical computing can and should enable. Focusing upon free‐space optical computing, it argues that a codesign approach whereby materials, devices, architectures, and algorithms are simultaneously optimized is needed.
Prasad P. Iyer, Gaurang R. Bhatt, Saaketh Desai, Elliot J. Fuller, Corinne M. Teeter, François Léonard, Craig M. Vineyard   +6 more
wiley   +1 more source

Quantum Carnot Bound from Petz Recovery Maps

Advanced Physics Research, EarlyView.
A quantum bound (ηP$\eta_P$, the Petz Limit) is derived for the efficiency (η$\eta$) of a heat engine utilizing two‐level quantum systems (qubits) as the working substance. This limit, based on Petz recovery maps, is stricter than the classical Carnot limit (ηC$\eta_C$) for irreversible cycles.
Douglas Mundarain, Kevin Araya‐Sossa, Mario Miranda‐Rojas   +2 more
wiley   +1 more source

Efficient Dynamics: Reduced‐Order Modeling of the Time‐Dependent Schrödinger Equation

Advanced Physics Research, EarlyView.
Reduced‐order modeling (ROM) approaches for the time‐dependent Schrödinger equation are investigated, highlighting their ability to simulate quantum dynamics efficiently. Proper Orthogonal Decomposition, Dynamic Mode Decomposition, and Reduced Basis Methods are compared across canonical systems and extended to higher dimensions.
Kolade M. Owolabi
wiley   +1 more source

Unsymmetrical β‐Fused Blatter Radical Zinc Phthalocyanines

Chemistry – A European Journal, EarlyView.
Herein, we report the first synthesis of a new class of β‐fused Blatter–Zn phthalocyanines featuring a persistent radical π‐system, π–π‐driven crystal packing, and SOMO‐centered redox behavior. Single‐crystal X‐ray diffraction shows packing motifs dominated by centrosymmetric π‐π dimers.
Adrián Hernández, Georgia A. Zissimou, Javier Ortiz, Andreas Kourtellaris, Christos P. Constantinides, Daniel B. Lawson, Ziqi Hu, Eugenio Coronado, Panayiotis A. Koutentis, Ángela Sastre‐Santos   +9 more
wiley   +1 more source

Advanced control of non‐isothermal axial dispersion tubular reactors with recycle‐induced state delay

The Canadian Journal of Chemical Engineering, EarlyView.
Abstract We develop a delay‐aware estimation and control framework for a non‐isothermal axial dispersion tubular reactor modelled as a coupled parabolic‐hyperbolic PDE system with recycle‐induced state delay. The infinite‐dimensional dynamics are preserved without spatial discretization by representing the delay as a transport PDE and adopting a late ...
Behrad Moadeli, Stevan Dubljevic
wiley   +1 more source

Isoperimetric inequalities on slabs with applications to cubes and Gaussian slabs

Communications on Pure and Applied Mathematics, EarlyView.
Abstract We study isoperimetric inequalities on “slabs”, namely weighted Riemannian manifolds obtained as the product of the uniform measure on a finite length interval with a codimension‐one base. As our two main applications, we consider the case when the base is the flat torus R2/2Z2$\mathbb {R}^2 / 2 \mathbb {Z}^2$ and the standard Gaussian measure
Emanuel Milman
wiley   +1 more source