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Single-molecule Magnet Properties of Silole- and Stannole-ligated Erbium Cyclo-octatetraenyl Sandwich Complexes.
Chemistry
January 2025
University of Sussex, Department of Chemistry, School of Life Sciences, BN1 9QJ, Brighton, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND.
The synthesis, structures and magnetic properties of an η5-silole complex and an η5-stannole complex of erbium are reported. The sandwich complex anions [(η5-CpSi)Er(η8-COT)]- and [(η5-CpSn)Er(η8-COT)]-, where CpSi is [SiC4-2,5-(SiMe3)2-3,4-Ph2]2- (1Si), CpSn is [SnC4-2,5-(SiMe3)2-3,4-Me2]2- (1Sn) and COT = cyclo-octatetraenyl, were obtained as their [K(2.2.
View Article and Find Full Text PDFEnhancing the Optically Detected Magnetic Resonance Signal of Organic Molecular Qubits.
ACS Cent Sci
January 2025
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.
In quantum information science and sensing, electron spins are often purified into a specific polarization through an optical-spin interface, a process known as optically detected magnetic resonance (ODMR). Diamond-NV centers and transition metals are both excellent platforms for these so-called color centers, while metal-free molecular analogues are also gaining popularity for their extended polarization lifetimes, milder environmental impacts, and reduced costs. In our earlier attempt at designing such organic high-spin π-diradicals, we proposed to spin-polarize by shelving triplet = ±1 populations as singlets.
View Article and Find Full Text PDFNew Infrared Spectra of the Water-CO Complex: Determination of Four Intermolecular Modes and Test of a High-Level Potential Energy Surface.
J Phys Chem A
January 2025
Department of Physics and Astronomy, University of Calgary, 2500 University Drive North West, Calgary, Alberta T2N 1N4, Canada.
High resolution infrared spectra of water-CO dimers are further studied using tunable infrared sources to probe a pulsed slit jet supersonic expansion. The relatively weak transition of DO-CO in the DO ν fundamental region (≈2760 cm) is observed for the first time, as are various spectra of DO-CO. Combination bands involving the intermolecular in plane geared bend (disrotatory) mode are observed for HO-CO (≈1642, 2397 cm) in the HO ν and CO ν regions, for HDO-CO (≈2761 cm) in the HDO ν region, and for DO-CO (≈2386, 2705 and 2821 cm) in the CO ν, DO ν, and DO ν regions.
View Article and Find Full Text PDFRefinement of Atomic Polarizabilities for a Polarizable Gaussian Multipole Force Field with Simultaneous Considerations of Both Molecular Polarizability Tensors and In-Solution Electrostatic Potentials.
J Chem Inf Model
January 2025
Departments of Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California, Irvine, Irvine, California 92697, United States.
Atomic polarizabilities are considered to be fundamental parameters in polarizable molecular mechanical force fields that play pivotal roles in determining model transferability across different electrostatic environments. In an earlier work, the atomic polarizabilities were obtained by fitting them to the B3LYP/aug-cc-pvtz molecular polarizability tensors of mainly small molecules. Taking advantage of the recent PCMRESPPOL method, we refine the atomic polarizabilities for condensed-phase simulations using a polarizable Gaussian Multipole (pGM) force field.
View Article and Find Full Text PDFAb initio calculation of hyper-neutron matter.
Sci Bull (Beijing)
January 2025
Helmholtz-Institut für Strahlen- und Kernphysik and Bethe Center for Theoretical Physics, Universität Bonn, Bonn, D-53115, Germany; Institute for Advanced Simulation (IAS-4), Forschungszentrum Jülich, Jülich, D-52425, Germany; Center for Advanced Simulation and Analytics (CASA), Forschungszentrum Jülich, Jülich, D-52425, Germany; Tbilisi State University, Tbilisi, 0186, Georgia; Peng Huanwu Collaborative Center for Research and Education, Beihang University, Beijing 100191, China. Electronic address:
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