Results 151 to 160 of about 1,206,495 (293)
Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine [PDF]
, 2022 P. Periyannan +4 more
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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
wiley +1 more source
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
wiley +1 more source
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
wiley +1 more source
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
wiley +1 more source
Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study
, 2007 Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations.
B. Partoens +4 more
core +1 more source
Crystal structure and Hirshfeld surface analysis of dichlorido{2,2′-[oxybis(methylidene)]dipyridine}mercury(II) [PDF]
, 2022 Jesse J. Derringer, Deborah C. Bebout
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A New Half-Salamo-Based Homo-Trinuclear Nickel(II) Complex: Crystal Structure, Hirshfeld Surface Analysis, and Fluorescence Properties [PDF]
, 2019 Xiao‐Xin An +3 more
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Synthesis, structure and Hirshfeld surface analysis of pyridinium derivative crystals
Molecular Crystals and Liquid CrystalsSlow evaporation methods were employed to grow single crystals of 3-acetylpyridinium picrate (I), 4-acetylpyridinium picrate (II), and pyridin-4-ylmethanaminium 2,2-diphenylacetate hydrate (III). Crystal (I) and (III) crystallize triclinic crystal system with a centric (Pī) space group and (II) crystallize in a monoclinic system with a centric (P21/c ...
V. Balasubramanian +3 more
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