Investigation on foundational aspects of quantum statistical mechanics recently entered a renaissance period due to novel intuitions from quantum information theory and to increasing attention on the dynamical aspects of single quantum systems. In the present contribution a simple but effective theoretical framework is introduced to clarify the connections between a purely mechanical description and the thermodynamic characterization of the equilibrium state of an isolated quantum system. A salient feature of our approach is the very transparent distinction between the statistical aspects and the dynamical aspects in the description of isolated quantum systems. Like in the classical statistical mechanics, the equilibrium distribution of any property is identified on the basis of the time evolution of the considered system. As a consequence equilibrium properties of quantum system appear to depend on the details of the initial state due to the abundance of constants of the motion in the Schrodinger dynamics. On the other hand the study of the probability distributions of some functions, such as the entropy or the equilibrium state of a subsystem, in statistical ensembles of pure states reveals the crucial role of typicality as the bridge between macroscopic thermodynamics and microscopic quantum dynamics. We shall consider two particular ensembles: the random pure state ensemble and the fixed expectation energy ensemble. The relation between the introduced ensembles, the properties of a given isolated system, and the standard quantum statistical description are discussed throughout the presentation. Finally we point out the conditions which should be satisfied by an ensemble in order to get meaningful thermodynamical characterization of an isolated quantum system.
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http://dx.doi.org/10.1063/1.3455998 | DOI Listing |
Inorg Chem
January 2025
Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.
The isolation of nucleophilic boron bases has led to a paradigm shift in boron chemistry. Previous studies of the bis(carbene) borylene complexes revealed that these compounds possess strong donor abilities, and their reaction inertness is due to the large steric hindrance between boron reagents and reactant. In the present study, we have theoretically studied the [(N)BX] and [(N)BX] compounds (X = H, F, Cl, Br).
View Article and Find Full Text PDFChem Biodivers
January 2025
Yantai Institute of Coastal Zone Research, Coastal biology and Bioresource Utilization, 17 Chunhui Road, 264003, Yantai, CHINA.
The fungal genus Fusarium is a treasure-trove of structurally diverse secondary metabolites, contributed greatly by marine-derived strains. A new cedrane sesquiterpene, fusacedrol (1), and a new fusarin member, fusarin M (2), were isolated from F. graminearum 12Ⅱ2N that was isolated as an endophyte from the marine brown alga Sargassum sp.
View Article and Find Full Text PDFPlants (Basel)
January 2025
Tobacco Research Institute of Chinese Academy of Agricultural Sciences, Qingdao 266101, China.
Endophytic fungi possess a unique ability to produce abundant secondary metabolites, which play an active role in the growth and development of host plants. In this study, chemical investigations on the endophytic fungus TE-739D derived from the cultivated tobacco ( L.) afforded two new polyketide derivatives, namely japoniones A () and B (), as well as four previously reported compounds -.
View Article and Find Full Text PDFNat Commun
January 2025
Department of Chemistry, HKU-CAS Joint Laboratory on New Materials and Shanghai-Hong Kong Joint Laboratory on Chemical Synthesis, The University of Hong Kong, Hong Kong, China.
High-spin carbon-based polyradicals exhibit significant potential for applications in quantum information storage and sensing; however, their practical application is hampered by limited structural diversity and chemical instability. Here, we report a straightforward synthetic and isolation method for synthesizing a nonalternant nanographene (1) with a triplet ground state. Moving beyond the classic m-xylylene scaffold for high-spin organic molecules, seven-five-seven (7-5-7)-membered rings are introduced to create stable high-spin diradicals with half-lives (t) as long as 101 days.
View Article and Find Full Text PDFChem Biodivers
January 2025
Ocean University of China, School of Medicine and Pharmacy, 5 yushan road, shinan district, 266003, Qingdao, CHINA.
Three new naphthalene derivatives, strepthalenes A-C (1-3), and the known analogue (S)-DNPA (4), together with six previously reported anthraquinones (5-10), were isolated from the marine-derived Streptomyces sp. OUCMDZ-4182. Their structures were elucidated by detailed spectroscopic analysis and quantum chemical calculations.
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