Chemistry: Recent submissions
Now showing items 61-80 of 235
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Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches
(Royal Society of Chemistry, 2019-08-31) -
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals
(American Chemical Society, 2019-08-01) -
Bridging and Conformational Control of Porphyrin Units through Non-Traditional Rigid Scaffolds
(Wiley, 2019-11)Connecting two porphyrin units in a rigid linear fashion, without any undesired electron delocalization or communication between the chromophores, remains a synthetic challenge. Herein, a broad library of functionally ... -
Bis[Pyrrolyl Ru(II)] Triads: a New Class of Photosensitizers for Metal-Organic Photodynamic Therapy
(2020)A new family of ten dinuclear Ru(II) complexes based on the bis[pyrrolyl Ru(II)] triad scaffold, where two Ru(bpy)2 centers are separated by a variety of organic linkers, was prepared to evaluate the influence of the ... -
Correct charge transfer in CT complexes from the Becke’05 density functional
(American Institute of Physics, 2018) -
Interrogating the Becke’05 density functional for non-locality information
(American Institute of Physics, 2017) -
DFT treatment of strong correlation in 3d transition-metal diatomics
(American Institute of Physics, 2017) -
The effect of electronic excitation on London dispersion
(NRC Research Press, 2018) -
Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid
(Royal Society of Chemistry, 2019) -
Density-functional description of alkalides: Introducing the alkalide state
(Royal Society of Chemistry, 2018) -
A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule
(Royal Society of Chemistry, 2018) -
The ionic versus metallic nature of 2D electrides: A density-functional description
(Royal Society of Chemistry, 2017) -
Thermodynamic cycles of the alkali metal-ligand complexes central to electride formation
(Royal Society of Chemistry, 2017) -
The explicit examination of the magnetic states of electrides
(Royal Society of Chemistry, 2016) -
Theoretical Descriptors of Electrides
(American Chemical Society, 2018) -
Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals
(American Chemical Society, 2018)