Results 101 to 110 of about 38,674 (306)
Geometric integration of Hamiltonian systems perturbed by Rayleigh damping [PDF]
, 2011 Klas Modin, Gustaf Söderlind
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Advanced Science, EarlyView.Under ultrasonic excitation, 5% compressive strain optimizes the ZnO@ZnSe heterojunction. The strain enhances H2O dissociation into active *H on Zn sites and NO3− adsorption on Se sites, facilitating their hydrogenation into NH4+ with optimal kinetics and thermodynamics. Abstract Piezo‐photocatalysis provides an efficient approach to harness mechanical
Shuo Liu +8 more
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Overcoming exponential scaling with system size in Trotter-Suzuki implementations of constrained Hamiltonians: 2+1 U(1) lattice gauge theories [PDF]
, 2022 Dorota M. Grabowska +3 more
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Advanced Science, EarlyView.Hierarchical Embedded Sphere Model combines DFT and interpretable machine learning to decode catalytic activity on TM‐doped MO2. It disentangles global electronic, active‐site, and local coordination effects, revealing two activation mechanisms: dopant‐driven (Rh@MO2) and coordination‐mediated (Fe@ZrO2).
Ziyuan Li +5 more
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Advanced Science, EarlyView.Al/Se co‐substitution in Li6PS5Cl achieves enhanced dry‐air stability and improves Li+ conductivity, retaining 85% of its high Li+ conductivity (4.91 mS cm−1 at 30 °C) after dry‐air exposure (dew point −40 °C for 5 h). The stability enhancement is experimentally validated and underpinned by theoretical analyses indicating suppressed rotation of P[S2SeO]
Juhyoun Park +12 more
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The Finite-Dimensional Moser Type Reduction of Modified Boussinesq and Super-Korteweg-de Vries Hamiltonian Systems via the Gradient-Holonomic Algorithm and Dual Moment Maps. Part I [PDF]
, 1997 Anatoliy K. Prykarpatsky +2 more
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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 +2 more
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Infinitely many solutions for Hamiltonian system with critical growth
Advances in Nonlinear AnalysisIn this article, we consider the following elliptic system of Hamiltonian-type on a bounded domain:−Δu=K1(∣y∣)∣v∣p−1v,inB1(0),−Δv=K2(∣y∣)∣u∣q−1u,inB1(0),u=v=0on∂B1(0),\left\{\begin{array}{ll}-\Delta u={K}_{1}\left(| y| ){| v| }^{p-1}v,\hspace{1.0em ...
Guo Yuxia, Hu Yichen
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Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling
Advanced Science, EarlyView.A generalizable computational framework is presented that overcomes long‐standing challenges in modelling cyclodextrin host‐guest binding by integrating host‐specific force‐field refinement, equilibrium enhanced sampling, nonequilibrium alchemical switching, convolution sampling of independent works, rigorous finite‐size corrections, and QM‐based ...
Xiaohui Wang +7 more
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A time-parallel algorithm for almost integrable Hamiltonian systems [PDF]
, 2011 Hugo Jiménez-Pérez, J. Laskar
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