We propose a machine-learning interatomic potential for multi-component magnetic materials. In this potential we consider magnetic moments as degrees of freedom (features) along with atomic positions, atomic types, and lattice vectors. We create a training set with constrained DFT (cDFT) that allows us to calculate energies of confgurations with non-equilibrium (excited) magnetic moments and, ...

In recent years, considerable progress has been made in the conversion of biomass into renewable chemicals, yet the range of value-added products that can be formed from biomass remains relatively small. Herein, we demonstrate that molecules available from biomass serve as viable starting materials for the synthesis of phosphine ligands, which can be used in homogeneous catalysis. Specifically, ...

Superoxide dismutases (SODs) are enzymes that catalyze the dismutation of the superoxide radical anion into O² and H²O² in a two-step reaction. They are ubiquitous to all forms of life and four different types of metal centers are detected, dividing this class of enzymes into Cu-/Zn-, Ni-, Mn-, and Fe-SODs. In this study, a superoxide dismutase from the ...

We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require discrete Fourier transforms of the electric dipole moment. The spectral resolution is determined by the total propagation time, i.e. the trajectory length of the ...

Antimicrobial resistance is one of the leading concerns in medical care. Here we study the mechanism of action of an antimicrobial cationic tripeptide, AMC-109, by combining high speed-atomic force microscopy, molecular dynamics, fluorescence assays, and lipidomic analysis. We show that AMC-109 activity on negatively charged membranes derived from Staphylococcus aureus consists of two crucial steps. ...

<p>Oil-based plastic production now exceeds 330 Mt annually1 and poses a major environmental problem. Polyhydroxyalkanoates (PHA) is a group of bioplastic polyesters that can replace oil-based plastics in many applications, but economic costs are higher and industrial-scale production still limited. PHA is produced naturally by diverse groups of bacteria and stored intracellularly as hydrophobic ...

Cold-adapted enzymes are characterized both by a higher catalytic activity at low temperatures and by having their temperature optimum down-shifted, compared to mesophilic orthologs. In several cases, the optimum does not coincide with the onset of protein melting but reflects some other type of inactivation. In the psychrophilic α-amylase from an Antarctic bacterium, the inactivation is thought to ...

DFT calculations with the well-tested OLYP and B3LYP* exchange-correlation functionals (along with D3 dispersion corrections and all-electron ZORA STO-TZ2P basis sets) and careful use of group theory have led to significant insights into the question of metal- versus ligand-centered redox in Co and Ni B,C-tetradehydrocorrin complexes. For the cationic complexes, both metals occur in their low-spin ...

The interaction of three free-base meso-tris(p-X-phenyl)corroles H3[TpXPC] (X = H, CH3, OCH3) with Re2(CO)10 at 235 °C in the presence of K2CO3 in o-dichlorobenzene has led to putative rhenium biscorrole sandwich compounds with the formula ReH[TpXPC]2. Density functional theory calculations and Re L3-edge extended X-ray absorption fine structure measurements suggest a seven-coordinate metal center, ...

Poly(ethylene terephthalate) polyester represents the most common class of thermoplastic polymers widely used in the textile, bottling, and packaging industries. Terephthalic acid and ethylene glycol, both of petrochemical origin, are polymerized to yield the polyester. However, an earlier report suggests that polymerization of methoxyterephthalic acid with ethylene glycol provides a methoxy-polyester ...