Semenov Institute of Chemical Physics

Molecular Entropies of Conformationally Flexible, Gas‐Phase Forms of Clinical Drugs: A Black‐Box Approach Versus Systematic Sampling

ABSTRACT The results of the exhaustive conformational sampling are contrasted with metadynamics‐based CREST simulations for a set of 13 gas‐phase forms of clinical drug molecules retrieved from the CD25 dataset. [ Chem. Sci . 2021 , 12 (19), 6551] The GFN1‐ and GFN2‐xTB methods c...

Controlling the Ratio of Rhombohedral to Cubic Phases of In2O3 by Cobalt Doping and Its Effect on Sensor Response to Hydrogen

The effect of cobalt doping in the concentration range 0.01 to 0.25 at.% on the structural and sensory properties of nanocomposites based on two-phase indium oxide synthesized by the hydrothermal method is investigated. The phase ratio is shown to change depending on the concentr...

Laser-Generated Ultrashort Pulsed Electron Beams Induce p53-Related Alteration of DNA Repair and Cell Death Pathways in Non-Small Cell Lung Cancer Cells

Laser-driven accelerated particle beams have significantly advanced cancer treatment by facilitating the delivery of exceptionally high dose rates of radiation to solid tumors within femto- to picosecond timescales. This investigation compared the radiobiological effectiveness of...