Recent advances in supramolecular fullerene chemistry
Fullerene chemistry has come a long way since 1990, when the first bulk production of C60
was reported. In the past decade, progress in supramolecular chemistry has opened some …
was reported. In the past decade, progress in supramolecular chemistry has opened some …
Spin crossover in discrete polynuclear iron (II) complexes
Iron (II) spin crossover (SCO) materials have been widely studied as molecular switches with
a wide variety of potential applications, including as displays, sensors, actuators or memory …
a wide variety of potential applications, including as displays, sensors, actuators or memory …
GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent …
An extended semiempirical tight-binding model is presented, which is primarily designed for
the fast calculation of structures and noncovalent interaction energies for molecular systems …
the fast calculation of structures and noncovalent interaction energies for molecular systems …
Exploration of chemical compound, conformer, and reaction space with meta-dynamics simulations based on tight-binding quantum chemical calculations
S Grimme - Journal of chemical theory and computation, 2019 - ACS Publications
The semiempirical tight-binding based quantum chemistry method GFN2-xTB is used in the
framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and …
framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and …
An adaptable water-soluble molecular boat for selective separation of phenanthrene from isomeric anthracene
AB Sainaba, M Venkateswarulu… - Journal of the …, 2022 - ACS Publications
Anthracene crude oil is a common source of phenanthrene for its industrial use. The
isolation of phenanthrene from this source is a challenging task due to very similar physical …
isolation of phenanthrene from this source is a challenging task due to very similar physical …
Gigantic porphyrinic cages
Due to the existing challenges in the synthesis of covalently linked large organic cages, the
potential benefits of such gigantic structures have been less explored, comparatively. Here …
potential benefits of such gigantic structures have been less explored, comparatively. Here …
Pd (II) coordination sphere engineering: pyridine cages, quinoline bowls, and heteroleptic pills binding one or two fullerenes
B Chen, JJ Holstein, S Horiuchi, WG Hiller… - Journal of the …, 2019 - ACS Publications
Fullerenes and their derivatives are of tremendous technological relevance. Synthetic
access and application are still hampered by tedious purification protocols, peculiar …
access and application are still hampered by tedious purification protocols, peculiar …
Imidazole-based metal-organic cages: Synthesis, structures, and functions
The coordination-driven self-assembly provides a favourable methodology for constructing
metal–organic architectures with diverse structures and functions. As a classical five …
metal–organic architectures with diverse structures and functions. As a classical five …
Controlling dynamic magnetic properties of coordination clusters via switchable electronic configuration
W Huang, X Ma, O Sato, D Wu - Chemical Society Reviews, 2021 - pubs.rsc.org
Large-sized coordination clusters have emerged as a new class of molecular materials in
which many metal atoms and organic ligands are integrated to synergize their properties. As …
which many metal atoms and organic ligands are integrated to synergize their properties. As …
A robust non-self-consistent tight-binding quantum chemistry method for large molecules
We propose a semiempirical quantum chemical method, designed for the fast calculation of
molecular Geometries, vibrational Frequencies and Non-covalent interaction energies …
molecular Geometries, vibrational Frequencies and Non-covalent interaction energies …