Results 81 to 90 of about 23,211 (263)

Layer‐Dependent Antiferromagnetic Chern and Axion Insulating States in UOTe

Advanced Science, EarlyView.
Layer‐dependent topological phases are identified in the van der Waals antiferromagnet UOTe. Ab initio calculations reveal bilayer UOTe as a rare example of high‐temperature antiferromagnetic Chern insulator with quantized Hall conductivity and near‐zero net magnetization, while odd‐layer films exhibit axion‐insulator‐like behavior with quantized spin ...
Sougata Mardanya, Barun Ghosh, Mengke Liu, Christopher Broyles, Junyeong Ahn, Kai Sun, Jennifer E. Hoffman, Sheng Ran, Arun Bansil, Su‐Yang Xu, Sugata Chowdhury   +10 more
wiley   +1 more source

Mapping Charge Interactions in Intrinsically Disordered Proteins

Advanced Science, EarlyView.
This study presents analytical models to predict intrachain distances in intrinsically disordered proteins (IDPs), accounting for charge patterning, salt concentration, and electrostatic effects. Validated against single‐molecule FRET data, a minimal‐parameter polymer model is identified that captures key interactions and chain dimensions. These models
Michael Phillips, Andrea Holla, Magdalena Wojtas, Aritra Chowdhury, Andrea Sottini, Sebastian L. B. König, Natalie Mutter, Nick Lamb, Jonathan Huihui, Monika Lopko, Andrea Soranno, Daniel Nettels, Andrzej Ożyhar, Benjamin Schuler, Kingshuk Ghosh   +14 more
wiley   +1 more source

Coarse-graining Hamiltonian systems using WSINDy

Scientific Reports
Weak form equation learning and surrogate modeling has proven to be computationally efficient and robust to measurement noise in a wide range of applications including ODE, PDE, and SDE discovery, as well as in coarse-graining applications, such as ...
Daniel A. Messenger, Joshua W. Burby, David M. Bortz   +2 more
doaj   +1 more source

Ligand‐Induced Electronic Response Enables Predictive QM/MM Simulations

Advanced Science, EarlyView.
Quantum mechanics/molecular mechanics (QM/MM) simulations are powerful tools for modeling complex molecular systems; however, their predictability has been constrained by the ambiguous definition of the QM region. An electronically informed protocol is introduced that defines QM regions by quantifying guest‐induced orbital shifts and charge ...
Nichika Ozawa, Nahoko Kuroki, Hirotoshi Mori   +2 more
wiley   +1 more source

Semiconducting THO‐C3N Monolayers for Ultrahigh Anisotropic Carrier Mobility

Advanced Science, EarlyView.
A precise site‐specific N‐doping strategy that drives a secondary electronic transition in net W is proposed, enabling the electronic properties transition from metal to Dirac semimetal and ultimately to semiconductor. The obtained THO‐C3N‐2 and THO‐C3N‐3 semiconductors exhibit high carrier mobilities and pronounced mobility anisotropy, with THO‐C3N‐2 ...
Rui Tan, Xueqing Chen, Jifeng Luo, Zhe Xue, Zehou Li, Xiaolin Wei, Zhenkun Tang, Gaokuo Zhong   +7 more
wiley   +1 more source

Comparison of Alternative Port-Hamiltonian Dynamics Extensions to the Thermodynamic Domain Toward IDA-PBC-Like Control: Application to a Heat Transfer Model

Dynamics
The dynamics of port-Hamiltonian systems is based on energy balance principles (the first law of thermodynamics) embedded in the structure of the model. However, when dealing with thermodynamic subsystems, the second law (entropy production) should also ...
Oleksiy Kuznyetsov
doaj   +1 more source

Enhancement of Calcium Ion Permeation via Resonant Coupling of Ion and Terahertz Waves in Voltage Gated Calcium Channels

Advanced Science, EarlyView.
We introduce a novel, ion‐targeted strategy to enhance calcium permeation in voltage gated calcium channels. By directly driving the ions’ coherent collective motion via resonant coupling with a 1.65 THz field, we lower the inter‐site energy barrier, inducing a statistically significant enhancement of ion influx.
Zihao Zhang, Yuankun Sun, Xinqiao Zhou, Sunchao Huang, Shengpeng Yang, Shaomeng Wang, Yubin Gong   +6 more
wiley   +1 more source

The Integrability of New Two-Component KdV Equation

Symmetry, Integrability and Geometry: Methods and Applications, 2010
We consider the bi-Hamiltonian representation of the two-component coupled KdV equations discovered by Drinfel'd and Sokolov and rediscovered by Sakovich and Foursov. Connection of this equation with the supersymmetric Kadomtsev-Petviashvilli-Radul-Manin
Ziemowit Popowicz
doaj   +1 more source

General structures of Hamiltonian hierarchies

Journal of Physics: Conference Series, 2008
Three dimensional exactly solvable quantum potentials for which an extra term of form 1/r2 has been added are shown to maintain their functional form which allows the construction of the Hamiltonian hierarchy and the determination of the spectra of eigenvalues and eigenfunctions within the Supersymmetric Quantum Mechanics formalism.
R C dos Anjos, E D Filho, R M Ricotta
openaire   +1 more source

Why Computational Photochemistry Is Challenging and Will Probably Remain So: A Quantum Chemist's Perspective

Advanced Science, EarlyView.
Computational Photochemistry has made great strides in recent decades, but the investigation of larger molecules remains a challenge due to the inherent dilemma between the increasing computational accuracy required as the molecule size increases and the inevitable explosion in computational effort.
Andreas Dreuw
wiley   +1 more source