We present the theory and implementation of a lower scaling core-valence separated equation-of-motion coupled-cluster approach based on domain-based local pair natural orbitals for core binding energies. The accuracy of the new method has been compared with that of the standard equation-of-motion coupled-cluster method and experimentally measured results. The use of pair natural orbitals significantly reduces the computation cost and can be applied to large molecules.
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http://dx.doi.org/10.1021/acs.jctc.2c00165 | DOI Listing |
PLoS One
January 2025
Department of Biomedical and Health Informatics, Tsui Laboratory, Children's Hospital of Philadelphia, Philadelphia, PA, United States of America.
Semantical text understanding holds significant importance in natural language processing (NLP). Numerous datasets, such as Quora Question Pairs (QQP), have been devised for this purpose. In our previous study, we developed a Siamese Convolutional Neural Network (S-CNN) that achieved an F1 score of 82.
View Article and Find Full Text PDFNanomaterials (Basel)
December 2024
College of Materials Science and Engineering, Guilin University of Technology, Guilin 541004, China.
This study is the first to convert two waste materials, waste rice noodles (WRN) and red mud (RM), into a low-cost, high-value magnetic photocatalytic composite. WRN was processed via a hydrothermal method to produce a solution containing carbon quantum dots (CQDs). Simultaneously, RM was dissolved in acid to form a Fe ion-rich solution, which was subsequently mixed with the CQDs solution and underwent hydrothermal treatment.
View Article and Find Full Text PDFRapid Commun Mass Spectrom
April 2025
School of Chinese Materia Medica, Tianjin University of Traditional Chinese Medicine, Tianjin, China.
Rationale: Astragali radix-Salvia miltiorrhiza (AR-SM) is an herb pair with good therapeutic effects and is widely used. In this study, the in vitro and in vivo components of AR-SM were quickly classified and identified based on UHPLC-orbital mass spectrometry. This provided a basis for clarifying the bioactive substances after compatibility of AR and SM.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
Typical path integral Monte Carlo approaches use the primitive approximation to compute the probability density for a given path. In this work, we develop the pair discrete variable representation (pair-DVR) approach to study molecular rotations. The pair propagator, which was initially introduced to study superfluidity in condensed helium, is naturally well-suited for systems interacting with a pairwise potential.
View Article and Find Full Text PDFSmall
January 2025
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P. R. China.
Compounds having hexagonal tungsten oxides (HTO) topology are of intense research interests owing to their potential functional properties, such as nonlinear optical (NLO) performances. However, most of the reported HTO-type compounds exhibit narrow optical bandgaps because of the d-d electronic transition of compositional d transition metals and lone pair electrons effect of Se/Te, which hinder their applications in the high-energy field, such as deep-ultraviolet (deep-UV) region. In this work, a new fluorophosphate, (NH)[ScF(PO)](POF) exhibiting HTO-topological structures is reported.
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