Results 181 to 190 of about 65,509 (236)

Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion.

Journal of Chemical Physics, 2023
The many-body expansion (MBE) is promising for the efficient, parallel computation of lattice energies in organic crystals. Very high accuracy should be achievable by employing coupled-cluster singles, doubles, and perturbative triples at the complete ...
C. Borca   +4 more
semanticscholar   +1 more source

Prediction of lattice energy of benzene crystals: A robust theoretical approach

Journal of Computational Chemistry, 2020
We present an inexpensive and robust theoretical approach based on the fragment molecular orbital methodology and the spin‐ratio scaled second‐order Møller–Plesset perturbation theory to predict the lattice energy of benzene crystals within 2 kJ⋅mol−1 ...
A. Nguyen   +3 more
semanticscholar   +1 more source

Dual Emissive Gold(I)-Sulfido Cluster Framework Capable of Benzene-Cyclohexane Separation in the Solid State Accompanied by Luminescence Color Changes.

Journal of the American Chemical Society, 2021
A decanuclear gold(I)-sulfido complex, [(LH)4Au10S4]Cl2 (LH-Au10S4-Cl, where LH = 4,5-bis(diphenylphosphanyl)-2H-1,2,3-triazole), assembled from the reaction of H2S with the chlorogold(I) precursor obtained from the click reaction of [dppa(AuCl)2] (where
L. Yao, V. Yam
semanticscholar   +1 more source

Structural Transformable Coulomb Lattice of n-Type Semiconductors for Guest Sorption.

ACS Applied Materials and Interfaces, 2022
In recent years, highly designable organic porous materials have attracted considerable attention in the development of new types of molecular adsorption-desorption materials.
Ayumi Kawasaki   +6 more
semanticscholar   +1 more source

Tailored Lattice-Matched Carbazole Self-Assembled Molecule for Efficient and Stable Perovskite Solar Cells.

Journal of the American Chemical Society
Self-assembled monolayer molecules have been widely employed as interfacial transport materials in inverted perovskite solar cells (PSCs), demonstrating high efficiency and improved device stability.
Hongzhuo Wu   +8 more
semanticscholar   +1 more source

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