Gas-phase computational spectroscopy: The challenge of the molecular bricks of life
V Barone, C Puzzarini - Annual Review of Physical Chemistry, 2023 - annualreviews.org
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 …
computations. However, the molecular bricks of life (eg, DNA bases or amino acids) are …
Conformational preference of dipeptide zwitterions in aqueous solvents
F Adasme-Carreño, A Ochoa-Calle… - Physical Chemistry …, 2024 - pubs.rsc.org
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 …
solute is a zwitterion. Here, a series of theoretical procedures are used to determine the …
[PDF][PDF] The problem of choosing solutions in the classical format of the description of a molecular system
KE Plokhotnikov - Computer, 2024 - crm.ics.org.ru
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 …
system based on the direct solution of the Schrodinger equation by the Monte Carlo method …
Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling: Alanine Dipeptide and Azobenzene Studies
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 …
stems from their novelty and ability to predict properties almost as accurately as underlying …
Проблема выбора решений при классическом формате описания молекулярной системы
КЭ Плохотников - Компьютерные исследования и моделирование, 2023 - mathnet.ru
Разработанные автором недавно численные методики расчета молекулярной
системы на базе прямого решения уравнения Шрёдингера методом Монте-Карло …
системы на базе прямого решения уравнения Шрёдингера методом Монте-Карло …