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O NMR Spectroscopy Reveals CO Speciation and Dynamics in Hydroxide-based Carbon Capture Materials.
Chemphyschem
November 2024
University of Cambridge, Yusuf Hamied Department of Chemistry, Cambridge, CB2 1EW, UK.
Article Synopsis
- Carbon dioxide capture technologies are crucial for addressing climate change, and solid-state O NMR spectroscopy can enhance the development of effective sorbent materials.
- Researchers conducted static density functional theory NMR calculations to differentiate between bicarbonate, carbonate, and water species in hydroxide-based CO capture systems.
- They propose a new workflow utilizing machine-learning force fields for dynamic modeling, which better aligns computational results with experimental findings, leading to insights into the binding mechanisms in metal-organic frameworks.
Revisiting the global minimum of Au10 clusters.
J Chem Phys
November 2024
Department of Chemistry, The Catholic University of Korea, Bucheon 14662, Republic of Korea.
This study employs high-level quantum chemical calculations to determine the global minimum structure of Au10 clusters definitively. Contrary to previous reports, coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations with sizable quadruple-ζ basis sets incorporating the spin-orbit (SO) effect reveal that the planar 10.b structure is the true global minimum for Au10, not the three-dimensional 10.
View Article and Find Full Text PDFAccelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units.
J Chem Theory Comput
September 2024
Department of Chemistry, University of Washington Seattle, Washington 98115, United States.
Numerical integration of the exchange-correlation potential is an inherently parallel problem that can be significantly accelerated by graphical processing units (GPUs). In this Letter, we present the first implementation of GPU-accelerated exchange-correlation potential in the GauXC library for relativistic, 2-component density functional theory. By benchmarking against copper, silver, and gold coinage metal clusters, we demonstrate the speed and efficiency of our implementation, achieving significant speedup compared to CPU-based calculations.
View Article and Find Full Text PDFApplication of the Adiabatic Connection Random Phase Approximation to Electron-Nucleus Hyperfine Coupling Constants.
J Phys Chem A
August 2024
Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany.
The electron-nucleus hyperfine coupling constant is a challenging property for density functional methods. For accurate results, hybrid functionals with a large amount of exact exchange are often needed and there is no clear "one-for-all" functional which describes the hyperfine coupling interaction for a large set of nuclei. To alleviate this unfavorable situation, we apply the adiabatic connection random phase approximation (RPA) in its post-Kohn-Sham fashion to this property as a first test.
View Article and Find Full Text PDFCalculation of electric field gradients with the exact two-component (X2C) quasi-relativistic method and its local approximations.
Phys Chem Chem Phys
July 2024
Institute of Modern Physics, Northwest University, and Shaanxi Key Laboratory for Theoretical Physics Frontiers, Xi'an, Shaanxi 710127, P. R. China.
When calculating electric field gradients (EFGs), relativistic and electron correlation effects are crucial for obtaining accurate results, and the commonly used density functional methods produce unsatisfactory results, especially for heavy elements and/or strongly correlated systems. In this work, a stand-alone program is presented, which enables calculation of EFGs from the molecular orbitals supplied by an external high accuracy quantum chemical calculation and includes relativistic effects through the exact two-component (X2C) formalism and efficient local approximations to it. Application to BiN and BiP molecules shows that a high precision can be achieved in the calculation of nuclear quadrupole coupling constants of Bi by combining advanced methods with the X2C approach.
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