Similar Publications

QUEST#4X: An Extension of QUEST#4 for Benchmarking Multireference Wave Function Methods.

J Chem Theory Comput

January 2025

Qingdao Institute for Theoretical and Computational Sciences and Center for Optics Research and Engineering, Shandong University, Qingdao 266237, China.

Given a number of data sets for evaluating the performance of single reference methods for the low-lying excited states of closed-shell molecules, a comprehensive data set for assessing the performance of multireference methods for the low-lying excited states of open-shell systems is still lacking. For this reason, we propose an extension (QUEST#4X) of the radical subset of QUEST#4 ( , , 3720) to cover 110 doublet and 39 quartet excited states. Near-exact results obtained by iterative configuration interaction with selection and second-order perturbation correction (iCIPT2) are taken as benchmark to calibrate static-dynamic-static configuration interaction (SDSCI) and static-dynamic-static second-order perturbation theory (SDSPT2), which are minimal MRCI and CI-like perturbation theory, respectively.

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Ph3PC - A Monosubstituted C(0) Atom in Its Triplet State.

Angew Chem Int Ed Engl

January 2025

TU Dortmund: Technische Universitat Dortmund, Fakultät für Chemie und Chemische Biologie, Otto-Hahn Str.6, 44227, Dortmund, GERMANY.

This study introduces a novel class of carbon-centered diradicals: a monosubstituted C-atom stabilized by a phosphine. The diradical Ph3P→C was photochemically generated from a diazophosphorus ylide precursor (Ph3PCN2) and characterized by EPR and isotope-sensitive ENDOR spectroscopy at low temperatures. Ph3P→C features an axial zero-field splitting parameter D = 0.

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Tailoring molecular diffusion in core-shell zeolite imidazolate framework composites realizes efficient kinetic separation of xylene isomers.

Angew Chem Int Ed Engl

January 2025

Zhejiang University, Key Laboratory of Biomass Chemical Engineering of the Ministry of Education, College of Chemical and Biological Engineering, 866 Yuhangtang Road, Xihu District, hangzhou City, 310058, Hangzhou, CHINA.

The separation of xylene isomers is a critical and energy-intensive process in the petrochemical industry, primarily due to their closely similar molecular structures and boiling points. In this work, we report the synthesis and application of a novel core-shell zeolitic imidazolate framework (ZIF) composite, ZIF-65@ZIF-67, designed to significantly enhance the kinetic separation of xylene isomers through a synergistic "shell-gated diffusion and core-facilitated transport" strategy. The external ZIF-67 shell selectively restricts the diffusion of larger isomers (MX and OX), while the internal ZIF-65 core accelerates the diffusion of PX, thereby amplifying the diffusion differences among the isomers.

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X-ray structural analysis of bis(guanidinium) disodium hypodiphosphate heptahydrate, (CHN)Na(PO)·7HO revealed close Na...

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Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on computing excitation energies with hybrid quantum-classical algorithms for near-term quantum devices, combining the quantum linear response (qLR) method with a polarizable embedding (PE) environment. We employ the self-consistent operator manifold of quantum linear response (q-sc-LR) on top of a unitary coupled cluster (UCC) wave function in combination with a Davidson solver.

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