463 citations · 2.3k across the 58 of their papers we have counts for
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Anhamonic finite temperature effects on the Raman and Infrared spectra to determine the crystal structure phase III of solid molecular hydrogen
Ranber Singh, Sam Azadi, Thomas D. Kühne
We present theoretical calculations of the Raman and IR spectra, as well as electronic properties at zero and finite temperature to elucidate the crystal structure of phase III of…
Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen
S. Azadi, W. M. C. Foulkes, T. D. Kuehne
We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insula…
Inverse simulated annealing for the determination of amorphous structures
Jan H. Los, Thomas D. Kühne
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the applicat…
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
Thomas D. Kühne, Rustam Z. Khaliullin
Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense de…