How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate

von Szeleszczuk, Łukasz
Veröffentlicht in: Journal of computational chemistry (2019)

Can we predict the structure and stability of molecular crystals under increased pressure? First-principles study of glycine phase transitions

von Szeleszczuk, Łukasz
Veröffentlicht in: Journal of computational chemistry (2018)

Structural studies of calcium channel blockers used in the treatment of hypertension - 1 H and 13 C NMR characteristics of nifedipine analogues

von Szeleszczuk, Łukasz
Veröffentlicht in: Magnetic resonance in chemistry : MRC (2018)

Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations

von Szeleszczuk, Łukasz
Veröffentlicht in: Journal of computational chemistry (2018)