Results 131 to 140 of about 2,792,267 (292)
Physical Review ResearchHow multiple observables mutually influence their dynamics has been a crucial issue in statistical mechanics. We here introduce a new concept, “quantum velocity limits,” to establish a quantitative and rigorous theory for nonequilibrium quantum dynamics ...
Ryusuke Hamazaki
doaj +1 more source
Thermodynamic optimization of a neoteric geothermal poly-generation system in an oilfield
International Journal of Energy Research, 2013 Tailu Li, Jialing Zhu, Wei Zhang, Jun Li
openaire +1 more source
Advanced Science, EarlyView.Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue +6 more
wiley +1 more source
Increase-along-rays property for vector functions [PDF]
In this paper we extend to the vector case the notion of increasing along rays function. The proposed definition is given by means of a nonlinear scalarization through the so-called oriented distance function from a point to a set.
Rocca Matteo +2 more
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Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks
Advanced Science, EarlyView.A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu +5 more
wiley +1 more source
Minty variational inequalities, increase-along-rays property and optimization [PDF]
Let E be a linear space, K E and f : K ? R. We put in terms of the lower Dini directional derivative a problem, referred to as GMV I(f ,K), which can be considered as a generalization of the Minty variational inequality of differential type (for short ...
Rocca Matteo +2 more
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Advanced Science, EarlyView.ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan +8 more
wiley +1 more source
Statistical Entropy in General Equilibrium Theory [PDF]
This essay seeks to develop an integrated account of the workings of statistical mechanics and thermodynamics as a theory of economic equilibrium. It begins with a probabilistic description of general systems (made out of numerous elements), based on the
Panagis Liossatos
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Superatom Distortion Induces Triferroicity and Spin Splitting in Two‐Dimensional Antiferromagnets
Advanced Science, EarlyView.The incorporation of superatoms into a 2D square lattice induces symmetry breaking, thereby enabling concurrent coupling among magnetism, ferroelectricity, and ferroelasticity. This strategy achieves triferroic behavior—characterized by spin‐split antiferromagnetic ground states—and offers a viable pathway toward energy‐efficient spintronic devices ...
Zhen Gao +6 more
wiley +1 more source
GENERALIZED VECTOR RISK FUNCTIONS [PDF]
The paper introduces a new notion of vector-valued risk function. Both deviations and expectation bounded coherent risk measures are defined and analyzed.
Pedro Jimenez-Guerra, Alejandro Balbas
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