Gas-phase molecular spectroscopy is a natural playground for accurate quantum-chemical
computations. However, the molecular bricks of life (eg, DNA bases or amino acids) are …

Proper description of solvent effects is challenging for theoretical methods, particularly if the
solute is a zwitterion. Here, a series of theoretical procedures are used to determine the …

The numerical methods developed by the author recently for calculating the molecular
system based on the direct solution of the Schrodinger equation by the Monte Carlo method …

The growing interest in machine learning (ML) tools within chemistry and material science
stems from their novelty and ability to predict properties almost as accurately as underlying …

Разработанные автором недавно численные методики расчета молекулярной
системы на базе прямого решения уравнения Шрёдингера методом Монте-Карло …