A linearized Multireference Coupled Cluster (MR-LCC) theory is formulated based on the Antisymmetrized Product of Strongly Orthogonal Geminals (APSG) reference state. The role of dispersive interbond interactions is discussed. The presented theory has led to qualitatively correct potential curves for the case when both OH bonds dissociate in H2O, a result that cannot be achieved by adding only perturbative corrections to APSG. The potential curve obtained for the He···He problem practically coincides with the full CI (FCI) result, showing the unexpected accuracy of the MR-LCC approach in this case.
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http://dx.doi.org/10.1021/ct400138m | DOI Listing |
Proc Natl Acad Sci U S A
February 2025
Department of Physiology and Membrane Biology, University of California Davis, Davis, CA 95616.
The L-type Ca channel (Ca1.2) is essential for cardiac excitation-contraction coupling. To contribute to the inward Ca flux that drives Ca-induced-Ca-release, Ca1.
View Article and Find Full Text PDFPsychol Trauma
January 2025
Hubert Department of Global Health, Rollins School of Public Health, Emory University.
Objective: To examine the prevalence of adverse childhood experiences (ACEs) and intimate partner violence (IPV) among married couples in Nepal as well as the relationships among ACEs, IPV (psychological, sexual, physical), and psychological distress.
Method: The sample comprised the control group ( = 720) of a cluster randomized intervention trial among married women in Nepal. Interviewers assessed ACEs, IPV, quality of life, self-efficacy, and depressive symptoms among participants.
J Phys Chem B
January 2025
Department of Chemistry, Birla Institute of Technology and Science, Pilani, Pilani Campus, Rajasthan 333031, India.
The behavior of water in concentrated ionic solutions, including supersaturated conditions, is crucial for numerous material and energy conversion processes and fundamental research. All electrolytes whether they "structure-make" or "structure-break" the water structure lead to slower water motion. This study investigates the structure and dynamics of aqueous NaCl solutions across a wide range of concentrations.
View Article and Find Full Text PDFJ Mol Model
January 2025
Applied Nuclear Technology in Geosciences Key Laboratory of Sichuan Province, Chengdu University of Technology, Chengdu, People's Republic of China.
Context: The study of the influence of solvent on 1-bromo adamantane (BAD) exposes prominent solvatochromatic shifts in the optical absorbance and substantial solvent effects on the electronic structure. This facilitates the molecular probe abilities for the BAD with respect to the surrounding environments such as dielectric constant and polarity. BAD exhibits positive solvatochromism for nonpolar solvents and negative solvatochromatic shifts for polar and aromatic solvents.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Department of Nature and Environment, Faculty of Liberal Arts, The Open University of Japan, Chiba 261-8586, Japan.
In this work, we study the plexciton in the far-ultraviolet region formed between indium nanoclusters and water molecules. The indium clusters are fabricated on graphene under ultrahigh vacuum conditions and show a strong localized surface plasmon polariton (LSP) absorption band at 6-7 eV. Adsorption of water molecules onto the clusters at 115 K induces a band splitting larger than 1 eV, indicating a strong coupling between the LSP and water 4a ← 1b transition.
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