Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials

por Napiórkowska, Ewa, Milcarz, Katarzyna, Szeleszczuk, Łukasz
Publicado 2023

Density Functional Theory and Density Functional Tight Binding Studies of Thiamine Hydrochloride Hydrates

por Napiórkowska, Ewa, Szeleszczuk, Łukasz, Milcarz, Katarzyna, Pisklak, Dariusz Maciej
Publicado 2023

Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide

por Szeleszczuk, Łukasz, Mazurek, Anna Helena, Milcarz, Katarzyna, Napiórkowska, Ewa, Pisklak, Dariusz Maciej
Publicado 2021