Sentences with phrase «initio calculations»

The team utilized ab initio calculations of atoms» electronic structures and put these calculations in motion using molecular dynamics simulations.

Ab Initio Calculations of Nonequilibrium Coupled Carrier and Phonon Dynamics.

Ab initio calculations mean that researchers start with no assumptions in their mathematical models, making a simulation more computationally expensive but also more accurate.

With the combination of in situ synchrotron infrared spectroscopic measurements carried out at high pressure, and ab initio calculations on the ferromagnesite structure, it was possible to identify a unique vibrational signature present only in the high - pressure phase, and thus a new carbon - oxygen bond forms in ferromagnesite under pressure.

In order to make sense of a wealth of experimental data advanced ab initio calculations were used to build a rough picture of the electronic structures of these complexes, which was then refined using the experimentally obtained data to provide a final quantitive picture of the electronic structure.»

The reaction of hydrogen sulfide with ground - state atomic carbon was examined with crossed molecular beams experiments and ab initio calculations.

For this, we discuss how we couple useful transport properties from molecular dynamics and ab initio calculations.

By means of ab initio calculations, we study the feasibility of the experimental formation process of eumelanin protomolecular structures in methanol ambient, evaluating the corresponding formation energy.

What's next: The multi-scale computational method, ranging from ab initio calculation to long time dynamics method, will be further employed to study structural evolution of nanometer - sized metal clusters with increasing size and phase transformation of these metal clusters.

Reference: MN Slipchenko, BG Sartakov, and AF Vilesov, SS Xantheas, «Study of NH Stretching Vibrations in Small Ammonia Clusters by Infrared Spectroscopy in He Droplets and ab Initio Calculations», Roger E. Miller Memorial Issue, Journal of Physical Chemistry Part A, vol.

He will study catalytic processes of oxygen evolution and CO2 reduction using ab initio calculations.

The absolute fluence of the XFEL pulse, needed for comparison between theory and experiment, has been determined using two - photon processes in the argon atom with the help of benchmark ab initio calculations.