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...
Title: Extension of the Lego-brick approach to protonated molecules Authors: Terri E Field-Theodore, Silvia Alessandrini, Mattia Melosso, Cristina Puzzarini DOI: ...
Abstract Glycolonitrile (HOCH 2 CN) has been a molecule of long-standing interest in astrochemistry. While its production...
Title: The challenge of the equilibrium structure of cinnamonitrile: Rotational spectroscopy and semi-experimental approach Authors: Mattia Melosso, Silvia Alessandrini, Hexu ...
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...
Title: Chemistry in Extreme Environments: The Mystery of Molecular Complexity in Space Authors: Cristina Puzzarini, Silvia Alessandrini DOI: 10.1021/acscentsci.5c02122 Date: ...
Title: Computational Study of the Reaction between Ethylene Glycol and the CH Radical: Competition between Carbon Addition and Dehydrogenation Authors: ...
Abstract Enols represent highly reactive intermediates toward the synthesis of complex organic molecules in the interstellar medium (ISM) and serve as key tracer...
Abstract Quantum chemistry provides accurate and reliable methods to investigate reaction pathways of reactive molecular systems relevant to the interstellar med...
Title: An improved study of cyanoacetylene and diacetylene including the strong band of HC3N and band of HC4H Authors: Luca ...
