Results 161 to 170 of about 66,681 (284)

The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?

Chemistry – A European Journal, EarlyView.
Machine‐learning potentials are increasingly taking on the exploratory tasks of homogeneous catalysis, enabling rapid conformer sampling and reaction‐space mapping. However, when selectivity depends on subtle electronic effects, electronic‐structure methods remain essential.
Maxime Ferrer, Julen Munarriz, Thijs Stuyver, Ruben Laplaza   +3 more
wiley   +1 more source

Invariant Measure and Universality of the 2D Yang–Mills Langevin Dynamic

Communications on Pure and Applied Mathematics, EarlyView.
ABSTRACT We prove that the Yang–Mills (YM) measure for the trivial principal bundle over the two‐dimensional torus, with any connected, compact structure group, is invariant for the associated renormalised Langevin dynamic. Our argument relies on a combination of regularity structures, lattice gauge‐fixing and Bourgain's method for invariant measures ...
Ilya Chevyrev, Hao Shen
wiley   +1 more source

Anisotropy Factor Spectra for Weakly Allowed Electronic Transitions in Chiral Ketones

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
Anisotropy factor spectra for the weak n→π*‐type A‐band of chiral ketones cannot be described within the Franck–Condon approximation. Thus, we present such spectra computed by accounting for Herzberg–Teller corrections and compare them to experiments for fenchone, camphor and 3MCP to describe chiroptical properties of these molecules in the mid to near
Leon A. Kerber, Oliver Kreuz, Tom Ring, Hendrike Braun, Robert Berger, Daniel M. Reich   +5 more
wiley   +1 more source

Generalized Chemical Model for Warm Dense Hydrogen: Ionization Potential Depression and Molecular Dissociation Shifts

Contributions to Plasma Physics, EarlyView.
ABSTRACT Warm dense matter (WDM) is a complex state, where quantum effects, thermal excitations, and strong interparticle correlations coexist. Understanding its microscopic composition and medium‐induced modifications of atomic and molecular properties is essential for planetary modeling, fusion research, and high‐energy‐density experiments.
L. T. Yerimbetova, Yu. V. Arkhipov, Ye. S. Mukhametkarimov, A. E. Davletov, I. M. Tkachenko   +4 more
wiley   +1 more source

Seismic rhythms: Earthquake response to tectonic, hydrological, and tidal forcing in California. [PDF]

Sci Adv
Sirorattanakul K, Avouac JP.
europepmc   +1 more source

Study on the failure mechanism of the shield excavation face in the sandy cobble stratum under different buried depths

Deep Underground Science and Engineering, EarlyView.
Abstract One of the significant challenges faced in shield tunnel construction is the risk of collapse resulting from abrupt changes in soil conditions in advance of the working face, particularly within the sandy cobble stratum. This study aims to effectively manage these sudden variations and to further investigate the failure mechanisms associated ...
Hua Jiang, Chongyang Liu, Ao Zhang, Xiaoyan Zhang, Yuhang Li   +4 more
wiley   +1 more source

Study on strength criterion of progressive failure of structural loess under hydraulic action and true triaxial test. [PDF]

PLoS One
Fang J, Luo A, Chen C, Fu W, Zhao Z.
europepmc   +1 more source

Failure characteristics and the energy criterion of rock with a through‐going joint under true‐triaxial unloading conditions: Insights from the DEM model

Deep Underground Science and Engineering, EarlyView.
The rock failure mode is significantly influenced by the contributing factors, such as the joint inclination, the initial confining pressure, and the unloading point. We found six typical rock failure modes after a large number of numerical tests. Abstract Excavation unloading damages rock masses, with preferential failure along geological defects in ...
Fei Liu, Changhui Liang, Sijia Liu, Yongjun Zhang, Luo Wang   +4 more
wiley   +1 more source

Stochastic poromechanical analysis forecasts a notable exceedance probability for the 2017 Pohang, South Korea, <i>M</i> _w 5.5 earthquake. [PDF]

Commun Earth Environ
Wu H, Vilarrasa V, Parisio F, Alcolea A, Meier P, Carrera J, Saaltink M.   +6 more
europepmc   +1 more source

Study on fracture parameter calibration and failure characteristics of rock with hole and crack

Deep Underground Science and Engineering, EarlyView.
The SIF and plastic zone equations for a single hole and crack have been derived. The model's failure state leads to the identification of four types of cracks. The plastic zone increases with increased brittleness and decreased crack length. Abstract Cracks within the surrounding rock of roadways significantly affect their stability and failure ...
Shaochi Peng, Wensong Wang
wiley   +1 more source