Unravelling the Secret of Sulfur Confinement and High Sulfur Utilization in Hybrid Sulfur‐Carbons
Advanced Materials, EarlyView.Thermal condensation of inverse vulcanized sulfur‐carbon hybrids enables a bottom‐up sulfur confinement strategy, in which a protective carbon phase is progressively constructed around sulfur species. The resulting carbon nanodomains covalently tether sulfur chains and stabilize radical intermediates. This integrated architecture effectively suppresses
Tim Horner +9 more
wiley +1 more source
Quantum Topological Atomic Properties of 44K molecules
Scientific DataWe present a data set of quantum topological properties of atoms of 44K randomly selected molecules from the GDB-9 data set. These atomic properties were obtained as defined by the quantum theory of atoms in molecules (QTAIM) within an atomic basin, a ...
Brandon Meza-González +5 more
doaj +1 more source
Insight into the Effects of Electrostatic Potentials on the Conversion Mechanism of the Hydrogen-Bonded Complexes and Carbon-Bonded Complexes: An Ab Initio and Quantum Theory of "Atoms in Molecules" Investigation. [PDF]
ACS Omega, 2019 Chu R, Zeng Y, Liu M, Zheng S, Meng L.
europepmc +1 more source
Advanced Materials, EarlyView.The new Cu‐containing MOF (Me2NH2)(CuICl2)@[Cu4(INA)4Cl2O]·1.5dmf (3) contains a cation and an anion as guests and shows UV‐near‐mid‐IR absorption and near‐IR emission. MOF 3 shows gas‐solid reactivity in the presence of NH3 and HCOOH to yield two new 3D MOF.
Rajat Saha +10 more
wiley +1 more source
Excited state spatial distributions in a cold strontium gas [PDF]
, 2012 This thesis describes the development of a new technique for measuring the spatial distribution of Rydberg atoms in a cold strontium gas. Strontium atoms are cooled and trapped in a magneto-optical trap and coherently excited to Rydberg states in a two ...
LOCHEAD, GRAHAM
core
Communication: Test of quantum chemistry in vibrationally hot hydrogen molecules
, 2015 Precision measurements are performed on highly excited vibrational quantum states of molecular hydrogen. The v = 12, J = 0 - 3 rovibrational levels of H2 (X 1 Σ g +), lying only 2000 cm-1 below the first dissociation limit, were populated by ...
Ubachs, W.M.G. +7 more
core +1 more source
Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials
Advanced Materials, EarlyView.A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella +3 more
wiley +1 more source
Energetic Offset in Organic Solar Cells‐ Importance, Confusion and Outlook
Advanced Materials, EarlyView.Energetic offsets in organic solar cells (OSCs) remain a subject of debate due to measurement‐ and lab‐dependent discrepancies. This Perspective clarifies the physical origins of these variations and identifies temperature‐dependent electro‐optical methods as a reliable approach to obtain consistent offset values.
Nakul Jain +5 more
wiley +1 more source
Topology and quantum theory of atoms in molecules and crystals [PDF]
Acta Crystallographica Section A Foundations of Crystallography, 1996 openaire +1 more source
We present a package, Generator, for geometric molecular property prediction based on topological features of quantum mechanical electron density. Generator computes Quantum Theory of Atoms in Molecules (QTAIM) features, at density functional theory (DFT)
Winston , Gee +2 more
core +1 more source