In classical physics, there is a well-known theorem in which it is established that the energy per degree of freedom is the same. However, in quantum mechanics, due to the non-commutativity of some pairs of observables and the possibility of having non-Markovian dynamics, the energy is not equally distributed. We propose a correspondence between what is known as the classical energy equipartition theorem and its counterpart in the phase-space formulation in quantum mechanics based on the Wigner representation. Further, we show that in the high-temperature regime, the classical result is recovered.
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http://dx.doi.org/10.3390/e25060939 | DOI Listing |
Nano Lett
January 2025
Department of Electrical and Computer Engineering, Northwestern University, Evanston, Illinois 60208, United States.
Metasurfaces supporting narrowband resonances are of significant interest in photonics for molecular sensing, quantum light source engineering, and nonlinear photonics. However, many device architectures rely on large refractive index dielectric materials and lengthy fabrication processes. In this work, we demonstrate quasi-bound states in the continuum (quasi-BICs) using a polymer metasurface exhibiting experimental quality factors of 305 at visible wavelengths.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
January 2025
Department of Chemistry, Government College University Faisalabad, Faisalabad 38000 Pakistan; Dry Lab (Janjua.XYZ), Physical Chemistry and Computational Modelling (PCCM), Department of Chemistry, Government College University Faisalabad, Faisalabad 38000 Pakistan. Electronic address:
Organic photovoltaics (OPVs) have improved greatly in recent years in pursuit for efficient and sustainable energy conversion methods. Specifically, utilizing quantum chemistry approaches such as density functional theory (DFT), the electronic structures, energy levels, and charge transport characteristics of donor-π-acceptor (D-π-A) systems based on non-fullerene donor and acceptor molecules have been examined and synthesized. Non-fullerene acceptors offer several advantages over traditional fullerene-based materials, such as enhanced light absorption, modifiable energy levels, and reduced recombination losses.
View Article and Find Full Text PDFBiochem Biophys Res Commun
January 2025
Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Química Inorgánica, Analítica y Química Física, Buenos Aires, Argentina; CONICET-Universidad de Buenos Aires, Instituto de Química Física de los Materiales, Medio Ambiente y Energía (INQUIMAE), Buenos Aires, Argentina. Electronic address:
The interest in chemical interactions between inorganic sulfur species and heme compounds has grown significantly in recent years due to their physiological relevance. The model system ferric N-acetyl microperoxidase 11 (NAcMP11Fe) enables the exploration of the mechanistic aspects of the interaction between the ferric heme group and binding sulfur ligands, without the constraints imposed by a protein matrix and the stabilizing effects of distal amino acids. In this study, we investigated the coordination of disulfane (HSSH) and its conjugate base hydrodisulfide (HSS) to NAcMP11Fe.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China.
In recent decades, covalent inhibitors have emerged as a promising strategy for therapeutic development, leveraging their unique mechanism of forming covalent bonds with target proteins. This approach offers advantages such as prolonged drug efficacy, precise targeting, and the potential to overcome resistance. However, the inherent reactivity of covalent compounds presents significant challenges, leading to off-target effects and toxicities.
View Article and Find Full Text PDFJ Chem Eng Data
January 2025
Department of Chemical and Geological Sciences, University of Cagliari, 09042 Monserrato, Italy.
Deep eutectic solvents (DESs) have recently gained attention due to their tailorable properties and versatile applications in several fields, including green chemistry, pharmaceuticals, and energy storage. Their tunable properties can be enhanced by mixing DESs with cosolvents such as ethanol, acetonitrile, and water. DESs are structurally complex, and molecular modeling techniques, including quantum mechanical calculations and molecular dynamics simulations, play a crucial role in understanding their intricate behavior when mixed with cosolvents.
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