Results 211 to 220 of about 4,703 (266)

Accurate and Affordable Vibrational Spectra of Large Molecules: Primary, Auxiliary, and Spectator Modes in a Perturb-then-Diagonalize Framework. [PDF]

J Chem Theory Comput
Barone V, Lazzari F, Mendolicchio M.
europepmc   +1 more source

Hydrogen Storage Properties of Vanadium‐Decorated Holey Graphyne: A Density Functional Theory Study

Energy Storage, Volume 8, Issue 5, August 2026.
A V‐decorated HGY exhibits strong yet reversible H2 adsorption, delivering a hydrogen storage capacity of 6.43 wt% with an adsorption energy of −0.46 eV and a desorption temperature of 378 K. ABSTRACT Hydrogen storage remains a key challenge for the practical deployment of hydrogen‐based energy systems due to the limited storage capacity and weak ...
Poonam Parkar, Ajay Chaudhari, Brahmananda Chakraoborty   +2 more
wiley   +1 more source

Thermodynamics à la Souriau on Kähler Non-Compact Symmetric Spaces for Cartan Neural Networks. [PDF]

Entropy (Basel)
Fré PG, Sorin AS, Trigiante M.
europepmc   +1 more source

DSGE Model Forecasting: Rational Expectations Versus Adaptive Learning

Journal of Forecasting, Volume 45, Issue 5, Page 2565-2586, August 2026.
ABSTRACT This paper compares within‐sample and out‐of‐sample fit of a DSGE model with rational expectations to a model with adaptive learning. The Galí, Smets, and Wouters model is the chosen laboratory using quarterly real‐time euro area data vintages, covering 2001Q1–2019Q4.
Anders Warne
wiley   +1 more source

Fast Estimation and Valid Statistical Inference for Mixed-Effect Location-Scale Models Using Variational Inference. [PDF]

Stat Med
Wu BP, Hedeker D.
europepmc   +1 more source

A Cyber‐Physical Digital Twin Framework for State Estimation of Dendrite‐Risk Prediction and Resilient Control in Solid‐State Batteries

Global Challenges, Volume 10, Issue 8, August 2026.
A physics‐guided cyber‐physical digital twin enables real‐time state estimation, dendrite‐risk prediction, cyber‐attack detection, and resilient control of solid‐state batteries. Physics‐informed modeling and predictive control reveal hidden degradation mechanisms, providing an interpretable framework for safer, more reliable, and intelligent battery ...
Sankar Subramanian, Prabhu Paulraj, Radhika Subramanian, Lakshmi Narayanan V, Hariprasad Perumal, Mustufa Haider Abidi, Hisham Alkhalefah, Jaber E. Abu Qudeiri, Sachin Salunkhe   +8 more
wiley   +1 more source

Accelerating Variable Cell Shape Molecular Dynamics with a Position-Dependent Mass Matrix. [PDF]

J Chem Theory Comput
Sommer-Jörgensen M, Krummenacher M, Goedecker S.   +2 more
europepmc   +1 more source

A Solvent‐Free Synthesis of Imidazo[1,5‐a]pyridines Using CCl4 as an Oxidant

Journal of Heterocyclic Chemistry, Volume 63, Issue 8, Page 1288-1299, August 2026.
A solvent‐free synthesis of imidazo[1,5‐a]pyridines (Impys) using CCl4 as an oxidant reagent and DBU as the base is informed. An array of Impys derived from different benzylic, heteroaryl aldehydes and others was synthesized in moderate to good yields.
Alejandro Castillo‐Baltazar, Luis E. Mendoza‐Herrera, Alfredo Toscano, J. Armando Luján‐Montelongo, M. Carmen Ortega‐Alfaro, José G. López‐Cortés   +5 more
wiley   +1 more source

Computational chemistry methods based on MNDO and tools for improving their accuracy. [PDF]

J Mol Model
Stewart JJP.
europepmc   +1 more source

Exploring Asymptotic Normality in Multinomial Models

Mathematical Methods in the Applied Sciences, Volume 49, Issue 12, Page 13971-13984, August 2026.
ABSTRACT Among the methods for analyzing categorical outcomes, the multinomial model offers a robust framework for examining the dependence between a multi‐category response variable and a set of explanatory variables. Its flexibility, versatility, and broad applicability across diverse fields make it a valuable tool, as it does not impose strict ...
Célia Nunes, Isaac Akoto, Carla Santos, João Tiago Mexia   +3 more
wiley   +1 more source