Results 71 to 80 of about 12,451 (198)
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
Advanced Science, EarlyView.High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren +8 more
wiley +1 more source
Fractal decompositions and tensor network representations of Bethe wavefunctions
SciPost Physics CoreWe investigate the entanglement structure of a generic $M$-particle Bethe wavefunction (not necessarily an eigenstate of an integrable model) on a 1d lattice by dividing the lattice into $L$ parts and decomposing the wavefunction into a sum of products ...
Subhayan Sahu, Guifre Vidal
doaj +1 more source
Controlling the shape of a quantum wavefunction [PDF]
, 1999 The ability to control the shape and motion of quantum states(1,2) may lead to methods for bond-selective chemistry and novel quantum technologies, such as quantum computing.
Ahn, J. +2 more
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Advanced Science, EarlyView.The symmetry‐driven coexistence of altermagnetism and (anti)ferroelectricity in perovskites shows a strong dimensional dependence. Upon reducing the system from bulk to the two‐dimensional limit, only C‐type antiferromagnetic order retains ferroelectrically switchable altermagnetism, whereas A‐ and G‐type orders become conventional antiferromagnets ...
Zhou Cui +6 more
wiley +1 more source
Lattice-induced wavefunction effects on trapped superfluids [PDF]
Wavefunction effects in uncorrelated systems are characterized by the Berry curvature and quantum metric. Beyond those, we propose gauge-independent tensors describing Bloch wavefunction effects on local interaction between correlated particles.
Zhang, Yeyang
core +1 more source
Flexoelectricity in Photoconversion: Fundamentals, Materials, and Outlooks
Advanced Science, EarlyView.Mechanical bending of a flexible cantilever induces a strain gradient in the photoactive material. The resulting flexoelectric field couples with photovoltaic and photoconductive effects, modulating charge generation, separation, and collection. A comparative analysis of oxide perovskites, halide perovskites, and two‐dimensional materials is presented,
Xiang Huang, Feng Li, Rongkun Zheng
wiley +1 more source
On a Symmetry Argument for the Guidance Equation [PDF]
, 2010 Bohmian mechanics faces an underdetermination problem: when it comes to solving the measurement problem, alternatives to the Bohmian guidance equa- tion work just as well as the official guidance equation.
Skow, Bradford
core
Advanced Science, EarlyView.Faster phenol photolysis at the air–water interface arises from two cooperative factors: a more favorable initial microenvironment for solvent‐side electron stabilization, which lowers CI access, and a more labile hydrogen‐bond network, which more readily reorganizes to stabilize the dark‐state intermediate.
Qiang Yin +8 more
wiley +1 more source
Towards a transferable fermionic neural wavefunction for molecules
Nature CommunicationsDeep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schrödinger equation.
Michael Scherbela +2 more
doaj +1 more source