Predicting hot-electron free energies from ground-state data
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Context. Due to their volatile nature, when sulphur and zinc are observed in external galaxies, their determined abundances represent the gas-phase abundances in the interstellar medium. This implies that they can be used as tracers of the chemical enrichm ...
Edp Sciences S A2017
We use Very Large Telescope (VLT)/Fibre Large Array Multi Element Spectrograph (FLAMES) intermediate-resolution (R similar to 6500) spectra of individual red giant branch stars in the near-infrared Ca ii triplet (CaT) region to investigate the wide-area me ...
Blackwell Publishing Ltd, Oxford2011
The potential energy surface of LiBH4 is investigated by a ground-state search method based on simulated annealing and first-principles density functional theory calculations. A new stable orthogonal structure with Pnma symmetry is found, which is 9.66kJ/m ...
We develop an efficient method to perform density matrix renormalization group simulations of the SU(N) Heisenberg chain with open boundary conditions taking full advantage of the SU(N) symmetry of the problem. This method is an extension of the method pre ...
The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is o ...
2017
In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
We compute the ground-state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a nonrelativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb potential. In the cas ...
Context. We conducted a long-term monitoring of solar-type dwarfs in 13 nearby open clusters, d < 500 pc, over 19 years, but most individual radial velocities were never published, apart from a small number of spectroscopic binaries. Aims. Our program was ...
We have solved and refined the crystal structure of the orthorhombic gamma-phase of Ca(BD4)(2) by combined synchrotron X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Among five structural candidates giving the same qualit ...
2009
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Due to their strong dependence on local atonic environments, NMR chemical shifts are among the most powerful tools for strucutre elucidation of powdered solids or amorphous materials. Unfortunately, using them for structure determination depends on the abi ...
