In this paper we discuss the performance of the non-iterative state-specific multireference coupled cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee's MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with exact full configuration interaction results for small systems (H(2)O, N(2), and Be(3)). For the larger systems (naphthyne isomers) the BW-MRCC and Mk-MRCC methods with iterative singles, doubles, and non-iterative triples (BW-MRCCSD(T) and Mk-MRCCSD(T)) are compared against the results obtained with single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of processor groups.
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http://dx.doi.org/10.1063/1.4747698 | DOI Listing |
J Food Sci
December 2024
Centro de Investigación y Asistencia en Tecnología y Diseño del Estado de Jalisco (CIATEJ) Unidad Sureste, Tablaje Catastral Km 5.5 Carretera Sierra Papacal-Chuburná Puerto, Parque Científico Tecnológico de, Yucatán, Mexico.
The effect of solvents with different polarities on the recovery of phytochemicals (carotenoids, capsaicinoids, and phenolic compounds) from habanero pepper (Capsicum chinense) and their association with antioxidant activity (ABTS and DPPH) was evaluated through Ultra-Performance-Liquid Chromatography coupled with a Photodiode Array Detector and a Electrospray Ionization Mass Spectrometry (UPLC-PDA-ESI-MS)-based chemometric analysis, including linear correlation, multiple linear regression, and principal component analysis (PCA). The solvent polarity scale was established according to solvent dielectric constants (ɛ). Color variation (ΔE) was used to determine the presence of carotenoids, with the highest ΔE obtained using low-polarity solvents (hexane and ethyl acetate).
View Article and Find Full Text PDFNat Comput Sci
December 2024
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.
Machine learning plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules; however, most existing machine learning models for molecular electronic properties use density functional theory (DFT) databases as ground truth in training, and their prediction accuracy cannot surpass that of DFT. In this work we developed a unified machine learning method for electronic structures of organic molecules using the gold-standard CCSD(T) calculations as training data. Tested on hydrocarbon molecules, our model outperforms DFT with several widely used hybrid and double-hybrid functionals in terms of both computational cost and prediction accuracy of various quantum chemical properties.
View Article and Find Full Text PDFSci Rep
December 2024
State Key Laboratory of Media Convergence and Communication, Communication University of China, Beijing, 100024, China.
The proliferation of multi-platform network information has expanded communication channels for users, enabling the integration and dissemination of information across both Social Networking Services (SNS)-type app and Instant Message (IM)-type app. With the intensification of convergent communication, some users in the two types of apps show active alternation in spreading information to each other's platforms. The study of the evolution trend of information in different platforms is of great practical significance for the mastery of the communication law.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
December 2024
Innovation Center in Salivary Diagnostics and Nanobiotechnology, Department of Physiology, Institute of Biomedical Sciences, Federal University of Uberlandia (UFU), Uberlandia, MG, Brazil. Electronic address:
The non-invasive detection of crack/cocaine and other bioactive compounds from its pyrolysis in saliva can provide an alternative for drug analysis in forensic toxicology. Therefore, a highly sensitive, fast, reagent-free, and sustainable approach with a non-invasive specimen is relevant in public health. In this animal model study, we evaluated the effects of exposure to smoke crack cocaine on salivary flow, salivary gland weight, and salivary composition using Attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy.
View Article and Find Full Text PDFJ Phys Chem A
December 2024
State Key Laboratory of Mesoscience and Engineering, Institute of Process Engineering, Chinese Academy of Science s, Beijing 100190, China.
To understand the mechanism of self-assembly and to predict the evolutionary pattern of the fusion-fission system over a long period of time, studying the dynamics of these processes is of great significance. The trajectories from molecular dynamics (MD) simulations of self-assembly processes contain numerous latent fusion and fission events. To analyze the fusion and fission events from the simulated trajectory, in this article, a dynamic clustering approach was developed by comparing the changes of monomer composition within clusters over simulated time.
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