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: ...
Computational Study of the Reaction between Ethylene Glycol and the CH Radical: Competition between Carbon Addition and Dehydrogenation
Title: Computational Study of the Reaction between Ethylene Glycol and the CH Radical: Competition between Carbon Addition and Dehydrogenation Authors: ...
Investigating Enols Chemistry in the Interstellar Medium: Rotational Spectroscopy and Interstellar Search of (E)-1-Propenol
Abstract Enols represent highly reactive intermediates toward the synthesis of complex organic molecules in the interstellar medium (ISM) and serve as key tracer...
Automated Exploration of Radical-molecule Chemistry: The Case of Oxirane + CH in the Interstellar Medium
Abstract Quantum chemistry provides accurate and reliable methods to investigate reaction pathways of reactive molecular systems relevant to the interstellar med...
An improved study of cyanoacetylene and diacetylene including the strong band of HC3N and band of HC4H
Title: An improved study of cyanoacetylene and diacetylene including the strong band of HC3N and band of HC4H Authors: Luca ...
Ab Initio Characterization of the [H2,C,N,O]+ Isomeric System: Structures, Spectroscopy, and Electronic States
Title: Ab Initio Characterization of the [H2,C,N,O]+ Isomeric System: Structures, Spectroscopy, and Electronic States Authors: Majdi Hochlaf Roberto Linguerri Nadra ...
Assessing the Limits of the “Lego-Brick” Approach: Equilibrium Structures of Strained and Flexible Cyclic Molecules
Title: Assessing the Limits of the “Lego-Brick” Approach: Equilibrium Structures of Strained and Flexible Cyclic Molecules Authors: Silvia Alessandrini, Alessandra ...
