Properties of Bisdiazo Compounds and Their Derived Carbenes via Density Functional Theory
ChemPhysChem, Volume 27, Issue 1, January 2026.Density function theory (DFT) calculation at level of B3LYP‐(D3)BJ/6‐311G** reveals the fundamental electronic structure of substituted bisdiazo compounds as well as their derived carbene and biscarbene species at both ground and excited states. Extension to physisorption onto single‐layer graphene provides more insight of the surface behaviour of this
Xiaosong Liu, Mark Gerard Moloney
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Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea [PDF]
, 2022 Kenechukwu J. Ifeanyieze +4 more
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ChemPhysChem, Volume 27, Issue 1, January 2026.A H‐shaped [2]rotaxane is investigated in CH2Cl2 with all‐atoms molecular dynamics simulations combining quantum theory of atoms in molecules (QTAIM) descriptors with density functional theory (DFT) algorithms. Also, the nature of the chemical interactions modulating the formation of a square planar complex following the coordination of a PtCl2 moiety ...
Costantino Zazza +3 more
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Small Structures, Volume 7, Issue 1, January 2026.This study reveals that the solvent dielectric constant simultaneously governs Li+ solvation strength and the lowest unoccupied molecular orbital stabilization of FSI−, establishing a unifying descriptor that bridges molecular‐scale solvation structures with macroscopic solid electrolyte interphase stability. By identifying an optimal dielectric window,
Un Hwan Lee, Joonhee Kang
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Optimization Of Detergent-Mediated Reconstitution Of Influenza A M2 Protein Into Proteoliposomes [PDF]
, 2018 We report the optimization of detergent-mediated reconstitution of an integral membrane-bound protein, full-length influenza M2 protein, by direct insertion into detergent-saturated liposomes.
Arbuckle, Douglas Stuart, , \u2717 +6 more
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Charge‐enhanced pyridyl trifluoroborate organocatalysts: crystal structures and reactivity
Acta Crystallographica Section C, Volume 82, Issue 1, Page 8-26, January 2026.An examination of the relationship between the solid‐state features of the crystal structures of eleven 3‐ and 4‐pyridyl trifluoroborate organocatalysts and their solution‐state reactivity is reported.The crystal structures of eleven 3‐ and 4‐pyridyl borate salts with a variety of cations are reported.
Alex Lovstedt +2 more
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Elucidating the Role of Noncovalent Interactions in Favipiravir, a Drug Active against Various Human RNA Viruses; a 1H-14N NQDR/Periodic DFT/QTAIM/RDS/3D Hirshfeld Surfaces Combined Study [PDF]
, 2023 Jolanta Natalia Latosińska +5 more
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Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing [PDF]
, 2019 Sang Loon Tan +2 more
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