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Towards understanding of magnetic interactions within a series of tetrathiafulvalene- conjugated- verdazyl diradical cation system: a density funtional theory study
(Royal Society of Chemistry, 2008)
The intramolecular magnetic exchange coupling constants (J) for a series of tetrathiafulvalene
(TTF) and verdazyl diradical cations connected by a range of p conjugated linkers have been
investigated by means of methodology ...
Tuning the tunnel coupling of quantum dot molecules with longitudinal magnetic fields
(American Institute of Physics, 2008)
We show that the energy splitting between the bonding and antibonding molecular states of holes in vertically stacked quantum dots can be tuned using longitudinal magnetic fields. With increasing field, the energy splitting ...
Minimization of dynamic effects in the evolution of dihydrofolate reductase
(Royal Society of Chemistry, 2016)
Protein isotope labeling is a powerful technique to probe functionally important motions in enzyme catalysis and can be applied to investigate the conformational dynamics of proteins. Previous investigations have indicated ...
Symmetry-induced hole-spin mixing in quantum dot molecules
(American Physical Society, 2015)
We investigate theoretically the spin purity of single holes confined in vertically coupled GaAs/AlGaAs
quantum dots (QDs) under longitudinal magnetic fields. A unique behavior is observed for triangular QDs,
by which ...
Changing spin and orbital ground state symmetries in colloidal nanoplatelets with magnetic fields
(Wiley, 2022-04-01)
The symmetry of the electronic ground state is of paramount importance in determining the magnetic, optical and electrical properties of semiconductor nanostructures. Here it is shown theoretically that non-trivial spin ...
Computational design of biological catalysts
(Royal Society of Chemistry, 2008)
The purpose of this tutorial review is to illustrate the way to design new and powerful catalysts.
The first possibility to get a biological catalyst for a given chemical process is to use existing
enzymes that catalyze ...
Magnetic interactions in thiazyl-based magnets: The role of the charge and spin densities
(International Union of Crystallography, 2008)
The crystal structure of the organic radical p-O2NC6F4CNSSN was
determined at 20 K through a single-crystal neutron-diffraction
experiment. It crystallises in the tetragonal space group P41212,
unchanged from a previous ...
QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects
(Royal Society of Chemistry, 2008)
Sampling of structures from QM/MM molecular dynamics
reveals distinct families of reactant-state conformers and yields
kinetic isotope effects for reactions in enzyme active sites and in
solution, averaged over thermal ...
On the relationship between thermal stability and catalytic power of enzymes
(ACS Publications, 2007-12-25)
The possible relationship between the thermal stability and the catalytic power of enzymes is of great current interest. In particular, it has been suggested that thermophilic or hyperthermophilic ...
On the relationship between folding and chemical landscapes in enzyme catalysis
(National Academy of Sciences, 2008-09-16)
Elucidating the relationship between the free energy landscape of enzymes and their catalytic power has been one of the challenges of modern enzymology. The present work explores this issue by using a simplified folding ...