CosolvKit: a versatile tool for cosolvent MD preparation and analysis

N Bruciaferri, J Eberhardt, MA Llanos… - Journal of Chemical …, 2024 - ACS Publications
Cosolvent molecular dynamics (MDs) are an increasingly popular form of simulations where
small molecule cosolvents are added to water-solvated protein systems. These simulations …

Low-Temperature Gas-Phase Kinetics of Ethanol–Methanol Heterodimer Formation

L Satterthwaite, G Koumarianou… - The Journal of …, 2023 - ACS Publications
The structures of gas-phase noncovalently bound clusters have long been studied in
supersonic expansions. This method of study, while providing a wealth of information about …

Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene

Z Tang, B Hammer - The Journal of Chemical Physics, 2022 - pubs.aip.org
Dimerization of polycyclic aromatic hydrocarbons (PAHs) is an important, yet poorly
understood, step in the on-surface synthesis of graphene (nanoribbon), soot formation, and …

Combined Experimental and Computational Study of Polycyclic Aromatic Compound Aggregation: The Impact of Solvent Composition

D Simionesie, G O'callaghan… - Polycyclic Aromatic …, 2023 - Taylor & Francis
The aggregation of polycyclic aromatic compound (PAC) molecules is sensitive to the
solvent they are dissolved or suspended in. By using both dynamic light scattering and …

[图书][B] Novel studies of buffer gas cooled polyatomic molecules for chemical analysis

G Koumarianou - 2023 - search.proquest.com
Abstract Cold molecules (1-7K) have been a powerful probe of cold chemistry, chemical
analysis and fundamental physics beyond the standard model. By far the most widely used …

[PDF][PDF] Combined Experimental and Computational Study of Polycyclic Aromatic Compound Aggregation

D Simionesie, G O'callaghan, JRH Manning, T Düren… - 2022 - pure-oai.bham.ac.uk
The aggregation of polycyclic aromatic compound (PAC) molecules is sensitive to the
solvent they are dissolved or suspended in. By using both dynamic light scattering and …