Dipole Switching by Intramolecular Electron Transfer in Single-Molecule Magnetic Complex [MnO(OCR)(HO)].

We study intramolecular electron transfer in the single-molecule magnetic complex [MnO(OCR) (HO)] for R = -H, -CH, -CHCl, -CH, and -CHF ligands as a mechanism for switching of the molecular dipole moment. Energetics is obtained using the density functional theory (DFT) with onsite Coulomb energy correction (DFT + ). Lattice distortions are found to be critical for localizing an extra electron on one of the easy sites on the outer ring in which localized states can be stabilized.

DNA/RNA transverse current sequencing: intrinsic structural noise from neighboring bases.

Nanopore DNA sequencing via transverse current has emerged as a promising candidate for third-generation sequencing technology. It produces long read lengths which could alleviate problems with assembly errors inherent in current technologies. However, the high error rates of nanopore sequencing have to be addressed.

Water-Soluble Derivatives of Octanuclear Iron-Oxo-Pyrazolato Complexes; An Experimental and Computational Study.

Two water-soluble iron-pyrazolato complexes, [Fe], have been prepared by the introduction of twelve hydroxyalkyl groups to the periphery of the approximately spherical octanuclear molecule and they are contrasted with their two organosoluble chloroalkyl analogues. All four new complexes, - , have been characterized in solution by H-NMR and electrospray ionization mass spectroscopy. The one-electron reduction product of the water-soluble , [Fe], has been structurally characterized by single crystal diffraction methods.

The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory.

We present here a method that can calculate NMR shielding tensors from first principles for systems with translational invariance. Our approach is based on Kohn-Sham density functional theory and gauge-including atomic orbitals. Our scheme determines the shielding tensor as the second derivative of the total electronic energy with respect to an external magnetic field and a nuclear magnetic moment.