A computational QM/MD 17O NMR study of tautomeric equilibrium of mycotoxin citrinin in dichloromethane solution
The tautomeric equilibrium of citrinin in dichloromethane was investigated using classical molecular dynamics and linear-response QM/MM calculations of 17O NMR shielding constants. MD simulations show...
Extension of the Lego-brick approach to protonated molecules
Title: Extension of the Lego-brick approach to protonated molecules Authors: Terri E Field-Theodore, Silvia Alessandrini, Mattia Melosso, Cristina Puzzarini DOI: ...
A Theoretical Investigation of OH• + H2CCNH Reactivity: Interstellar Insights into Glycolonitrile Formation
Abstract Glycolonitrile (HOCH 2 CN) has been a molecule of long-standing interest in astrochemistry. While its production...
The challenge of the equilibrium structure of cinnamonitrile: Rotational spectroscopy and semi-experimental approach
Title: The challenge of the equilibrium structure of cinnamonitrile: Rotational spectroscopy and semi-experimental approach Authors: Mattia Melosso, Silvia Alessandrini, Hexu ...
Computational Characterization of the Energetics, Structure, and Spectroscopy of Biofuel Precursors: The Case of Furfural‐Acetone‐Furfural
ABSTRACT Using density functional theory, we identify the 30 low‐lying structures of the furfural‐acetone‐furfural adduct, a valuable biofuel precursor. Focusing on the most stable s...
Chemistry in Extreme Environments: The Mystery of Molecular Complexity in Space
Title: Chemistry in Extreme Environments: The Mystery of Molecular Complexity in Space Authors: Cristina Puzzarini, Silvia Alessandrini DOI: 10.1021/acscentsci.5c02122 Date: ...
