Accuracy and Resource Estimations for Quantum Chemistry on a Near-Term Quantum Computer.

One of the most important application areas of molecular quantum chemistry is the study and prediction of chemical reactivity. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying electronic structure problem with exponentially less effort than a classical computer thus enabling highly accurate predictions for comparably large molecular systems. In the nearer future, however, only "noisy" devices with a limited number of qubits that are subject to decoherence will be available.

Multiscale Materials Modeling in an Industrial Environment.

In this review, we sketch the materials modeling process in industry. We show that predictive and fast modeling is a prerequisite for successful participation in research and development processes in the chemical industry. Stable and highly automated workflows suitable for handling complex systems are a must.

Initiation and control of catalytic surface reactions with shaped femtosecond laser pulses.

We report on femtosecond laser-induced catalytic reactions of carbon monoxide and hydrogen on single crystal surfaces under high vacuum conditions. Several product molecules are synthesized, among them also species for whose formation at least three reactants are required. By applying closed-loop optimal control, we manipulate these reactions and selectively optimize the ratio of different bond-forming reaction channels, in contrast to previous quantum control experiments aiming at bond-cleavage.

Femtosecond quantum control of molecular bond formation.

Ultrafast lasers are versatile tools used in many scientific areas, from welding to eye surgery. They are also used to coherently manipulate light-matter interactions such as chemical reactions, but so far control experiments have concentrated on cleavage or rearrangement of existing molecular bonds. Here we demonstrate the synthesis of several molecular species starting from small reactant molecules in laser-induced catalytic surface reactions, and even the increase of the relative reaction efficiency by feedback-optimized laser pulses.

How much water does calcined gypsum contain?

Ordered water: Gypsum has been used for construction for millennia. The structure and water content of calcined gypsum, CaSO(4)0.5 H(2)O, has been under discussion until now: single-crystal structure analysis (see picture: S yellow, Ca gray, O blue, H red) provides an ordered model that is confirmed by DFT calculations.

Modeling of bovine type-I collagen fibrils: interaction with pickling and retanning agents.

Bovine Type I collagen was investigated, building on a large scale computer model of a collagen fibril in water, and focusing on two stages of the leather manufacturing process. The effects of different salts (NaCl, CaCl(2), and Na(2)SO(4)) on the swelling behavior of collagen at low pH (the pickling process) were studied. The salts suppress the swelling of the fibrils at low pH and we find specific stabilizing influences for CaCl(2) and Na(2)SO(4), due to weak Ca(2+)/Cl(-) and strong SO(4) (2-)/lysine/arginine interactions, respectively.

The hydrophobicity of nanostructured alkane and perfluoro alkane surfaces: a comparison by molecular dynamics simulation.

In this contribution we investigate the differences in the hydrophobicity of a perfluoro-n-eicosane crystal and the n-eicosane crystal by molecular dynamics simulation. The results were analysed in terms of density of water at the interface, the chemical potential of water at the interface and the orientational ordering of water at the interface. The perfluoro-n-eicosane crystal-water interface is found to have a less density, higher chemical potential and a weaker orientational ordering at the interface than the corresponding n-eicosane crystal.

Molecular dynamics simulation of water near nanostructured hydrophobic surfaces: interfacial energies.

We present results from molecular dynamics simulations of water near structured hydrophobic surfaces. The surface structures reported herein are a planar alkane crystal as a reference and crystals with a hole and a protrusion of approximately 2.5 nm diameter and 0.

Effect of nanostructure on the properties of water at the water-hydrophobic interface: a molecular dynamics simulation.

The local structure of water near hydrophobic surfaces of different surface topographies has been analyzed by molecular dynamics simulation. An alkane crystal has been taken as the parent model for a hydrophobic surface. Surface structures were created by placing pits into it, which were half a nanometer deep and several nanometers wide.