Results 101 to 110 of about 19,239 (301)
The Importance of Metal‐Organic Framework Linker Atoms for CO2 Reduction: A DFT Study
Advanced Science, EarlyView.Using DFT, we examine the role of linker atoms in CO2 reduction on copper‐based metal organic frameworks (Cu MOFs). Our calculations reveal that linker atoms may serve as both CO2 and H‐shuttling sites and suggest linker electrostatics as a descriptor for linker activity. ABSTRACT Although the metal within the secondary building unit of a metal‐organic
Ugochukwu Nwosu, Samira Siahrostami
wiley +1 more source
General, Efficient, and Robust Hamiltonian Engineering
PRX QuantumImplementing the time evolution under a desired target Hamiltonian is critical for various applications in quantum science. Due to the exponential increase of parameters in the system size and due to experimental imperfections, this task can be ...
P. Baßler, M. Heinrich, M. Kliesch
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Advanced Science, EarlyView.Based on orbital magnetic moment control, a material design strategy is proposed for a giant converse magnetoelectric effect in multiferroic heterostructures. This study will pioneer a promising route toward low‐power spintronic devices with an electric field.
Takamasa Usami +5 more
wiley +1 more source
Active learning of effective Hamiltonian for super-large-scale atomic structures
npj Computational MaterialsThe first-principles-based effective Hamiltonian scheme provides one of the most accurate modeling techniques for large-scale structures, especially for ferroelectrics.
Xingyue Ma +10 more
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Geometry and Response of Lindbladians
Physical Review X, 2016 Markovian reservoir engineering, in which time evolution of a quantum system is governed by a Lindblad master equation, is a powerful technique in studies of quantum phases of matter and quantum information.
Victor V. Albert +3 more
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Advanced Science, EarlyView.A nanoparticle‐cluster‐on‐mirror (NPcoM) serves as a functionally deterministic sub‐nanocavity that emulates picocavities, enabling extreme light–matter interactions and polaritonic phenomena. ABSTRACT Pushing nanoscale optical confinement to its ultimate limits defines the regime of nano‐cavity quantum electrodynamics (nano‐cQED), where light‐matter ...
Huatian Hu +10 more
wiley +1 more source
Disconjugacy for linear Hamiltonian difference systems
, 1992 In this paper we study the linear Hamiltonian difference system Δy(t) = B(t) y(t + 1) + c(t) z(t) Δz(t) = −A(t) y(t + 1) −B∗ (t) z(t), where A(t), C(t) are Hermitian matrices with I − B(t) and C(t) invertible (I is identity).
Erbe, Lynn H, Yan, Pengxiang
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MetalCenter‐Dependent Selectivity Divergence in MN4 Single‐Atom Catalysts for Aerobic HMF Oxidation
Advanced Science, EarlyView.Two single‐atom catalysts with M‐N4 configurations (FeN4 and CoN4) were developed for selective HMF oxidation. FeN4 achieves 93.9% selectivity toward FFCA via superoxide anions (O2•−), while CoN4 preferentially produces FDCA through hydroxyl radicals (•OH). DFT calculations reveal that distinct adsorption energies and charge redistribution at the metal
Haoyu Wang +6 more
wiley +1 more source
Geometric Linearization for Constraint Hamiltonian Systems
SymmetryThis study investigates the geometric linearization of constraint Hamiltonian systems using the Jacobi metric and the Eisenhart lift. We establish a connection between linearization and maximally symmetric spacetimes, focusing on the Noether symmetries admitted by the constraint Hamiltonian systems.
openaire +2 more sources
Advanced Science, EarlyView.We developed a RhPd‐H nanozyme that integrates enhanced POD‐mimetic catalytic activity with thermally triggered H2 release. H2 shields and reprograms mitochondria to continuously leak endogenous ·O2−. This dual‐path ROS spatially and temporally disrupts redox homeostasis, inducing persistent oxidative stress for tumor suppression and antitumor immunity,
Mingfan Shi +12 more
wiley +1 more source