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On-demand heralded MIR single-photon source using a cascaded quantum system.
Sci Adv
March 2025
Department of Electrical and Photonics Engineering, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark.
We propose a mechanism for generating single photons in the mid-infrared (MIR) using a solid-state or molecular quantum emitter. The scheme uses cavity quantum electrodynamics (QED) effects to selectively enhance a Frank-Condon transition, deterministically preparing a single Fock state of a polar phonon mode. By coupling the phonon mode to an antenna, the resulting excitation is then radiated to the far field as a single photon with a frequency matching the phonon mode.
View Article and Find Full Text PDFA Phase-Space View of Vibrational Energies without the Born-Oppenheimer Framework.
J Chem Theory Comput
March 2025
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.
We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian () is not the optimal means to construct potential energy surfaces. A better approach is to diagonalize a phase-space electronic Hamiltonian, (, ), which is parameterized by both nuclear position and nuclear momentum . Such a nonperturbative phase-space electronic Hamiltonian can be constructed using a partial Wigner transform and the method has exactly the same cost as BO for a semiclassical calculation (and only a slight increase in cost for a quantum nuclear calculation).
View Article and Find Full Text PDFHarnessing Halide Ligands and External Electric Fields in Cobalt-Catalyzed Oxidative Cyclometalation: Mechanistic Insights and Reactivity Modulation.
J Org Chem
March 2025
Lab of Computational Chemistry and Drug Design, Peking University Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
This study explores the roles of halide ligands and external electric fields (EEFs) in tuning the reactivity of cobalt-catalyzed oxidative cyclometalation (OCM) of 1,6-enynes, focusing on the concerted mechanism. Using density functional theory (DFT), we investigate how these factors influence key processes in the OCM step, particularly the cleavage of π bonds, the formation of M-C bonds, and the creation of a new C-C bond. Our findings show that polar solvents lower activation barriers, while halide ligands increase them, inhibiting the reaction by weakening π back-donation and reducing orbital overlap.
View Article and Find Full Text PDFInter-organ correlations in inflammation regulation: a novel biological paradigm in a murine model.
J Med Life
January 2025
Faculty of Medicine, Hebrew University, Jerusalem, Isreal.
Interactions between immune system constituents are mediated through direct contact or the transfer of mediators. The study aimed to assess the correlation between system components and out-of-body signals in a model of liver inflammation. In the first experiment, mice injected with Concanavalin A (ConA) were housed in a cage with a tube on top containing healthy livers or livers harvested from mice injected with ConA.
View Article and Find Full Text PDFSynthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyano-thio-phen-3-yl)-[1,2,4]selena-diazolo[4,5-]pyridin-4-ium chloride.
Acta Crystallogr E Crystallogr Commun
March 2025
Research Institute of Chemistry, Peoples' Friendship University of Russia, Miklukho-Maklaya St., 6, Moscow 117198, Russian Federation.
The title compound, CHNSSe·Cl, produced by the reaction between 3,4-di-cyano-thio-phene and 2-pyridyl-selenyl chloride was isolated as a salt that crystallizes in the triclinic space group 1. Notable features include strong chalcogen inter-actions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing. Supra-molecular inter-actions were further analysed using density functional theory (DFT) and quantum theory of atoms in mol-ecules (QTAIM) at the ωB97XD/6-311++G** level of theory.
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