43 citations · 180 across the 8 of their papers we have counts for
10 papers
Ab Initio Conformational Analysis of /-D-Xylopyranose at Pyrolysis Conditions
Bernardo Ballotta, Jacopo Lupi, Leandro Ayarde-Henríquez +1
Xylopyranose is the principal monosaccharide unit of hemicellulose, one of the three major biopolymers of lignocellulosic biomass. Understanding its decomposition mechanism is incr…
Ab Initio and Kinetic Modelling of -D-xylopyranose Under Fast Pyrolysis Conditions
Jacopo Lupi, Leandro Ayarde-Henríquez, Mark Kelly +1
Lignocellulosic biomass is an abundant renewable resource that can be upgraded to chemical and fuel products through a range of thermal conversion processes. Fast pyrolysis is a pr…
Gliding on ice in search of accurate and cost-effective computational methods for astrochemistry on grains: the puzzling case of the HCN isomerization
Carmen Baiano, Jacopo Lupi, Vincenzo Barone +1
The isomerization of hydrogen cyanide to hydrogen isocyanide on icy grain surfaces is investigated by an accurate composite method (jun-Cheap) rooted in the coupled cluster ansatz…
The junChS and junChS-F12 models: parameter-free efficient yet accurate composite schemes for energies and structures of non-covalent complexes
Jacopo Lupi, Silvia Alessandrini, Cristina Puzzarini +1
A recently developed model chemistry (denoted as junChS [Alessandrini et al J. Chem. Theory Comput. 2020, 16, 988-1006]) has been extended to the employment of explicitly-correlate…
Development and validation of a parameter-free model chemistry for the computation of reliable reaction rates
Vincenzo Barone, Jacopo Lupi, Zoi Salta +1
A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable and parameter-free scheme for the computation of accurate reactio…
Methanimine as a key precursor of imines in the interstellar medium: the case of propargylimine
Jacopo Lupi, Cristina Puzzarini, Vincenzo Barone
A gas-phase formation route is proposed for the recently detected propargylimine molecule. In analogy to other imines, such as cyanomethanimine, the addition of a reactive radical…
The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case
Carmen Baiano, Jacopo Lupi, Nicola Tasinato +2
The gas-phase formation and spectroscopic characteristics of ethanimine have been re-investigated as a paradigmatic case illustrating the accuracy of state-of-the-art quantum-chemi…
State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System
Jacopo Lupi, Cristina Puzzarini, Carlo Cavallotti +1
The atmospheric reaction of HS with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of…
The quest for a plausible formation route of formyl cyanide in the interstellar medium: a state-of-the-art quantum-chemical and kinetic approach
F. Tonolo, J. Lupi, C. Puzzarini +1
Interstellar complex organic molecules (iCOMs) are assumed to be mainly formed on dust-grain surfaces. However, neutral gas-phase reactions in the interstellar medium (ISM) can pla…
A twist on the reaction of the CN radical with methylamine in the interstellar medium: new hints from a state-of-the-art quantum-chemical study
C. Puzzarini, Z. Salta, N. Tasinato +3
Despite the fact that the majority of current models assume that interstellar complex organic molecules (iCOMs) are formed on dust-grain surfaces, there is some evidence that neutr…