Computational challenges in Astrochemistry
Cosmic evolution is the tale of progressive transition from simplicity to complexity. The
newborn universe starts with the simplest atoms formed after the Big Bang and proceeds …
newborn universe starts with the simplest atoms formed after the Big Bang and proceeds …
Accurate biomolecular structures by the nano-LEGO approach: Pick the bricks and build your geometry
G Ceselin, V Barone, N Tasinato - Journal of Chemical Theory and …, 2021 - ACS Publications
The determination of accurate equilibrium molecular structures plays a fundamental role for
understanding many physical–chemical properties of molecules, ranging from the precise …
understanding many physical–chemical properties of molecules, ranging from the precise …
Structural features of the carbon–sulfur chemical bond: a semi-experimental perspective
In this work, semi-experimental (SE) and theoretical equilibrium geometries of 10 sulfur-
containing organic molecules, as well as 4 oxygenated ones, are determined by means of a …
containing organic molecules, as well as 4 oxygenated ones, are determined by means of a …
Global warming potential estimates for the C–C hydrochlorofluorocarbons (HCFCs) included in the Kigali Amendment to the Montreal Protocol
DK Papanastasiou, A Beltrone… - Atmospheric …, 2018 - acp.copernicus.org
Hydrochlorofluorocarbons (HCFCs) are ozone depleting substances and potent greenhouse
gases that are controlled under the Montreal Protocol. However, the majority of the 274 …
gases that are controlled under the Montreal Protocol. However, the majority of the 274 …
The spectroscopic characterization of halogenated pollutants through the interplay between theory and experiment: application to R1122
A Pietropolli Charmet, G Ceselin, P Stoppa, N Tasinato - Molecules, 2022 - mdpi.com
In the last decade, halogenated ethenes have seen an increasing interest for different
applications; in particular, in refrigeration, air-conditioning and heat pum**. At the same …
applications; in particular, in refrigeration, air-conditioning and heat pum**. At the same …
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
AP Charmet, P Stoppa, N Tasinato… - The Journal of …, 2013 - pubs.aip.org
The vibrational analysis of the gas-phase infrared spectra of chlorofluoromethane (CH 2 ClF,
HCFC-31) was carried out in the range 200–6200 cm− 1. The assignment of the absorption …
HCFC-31) was carried out in the range 200–6200 cm− 1. The assignment of the absorption …
On the competition between weak OH⋯ F and CH⋯ F hydrogen bonds, in cooperation with CH⋯ O contacts, in the difluoromethane–tert-butyl alcohol cluster
Abstract The 1: 1 complex of tert-butyl alcohol with difluoromethane has been characterized
by means of a joint experimental-computational investigation. Its rotational spectrum has …
by means of a joint experimental-computational investigation. Its rotational spectrum has …
In Vitro and In Silico Vibrational–Rotational Spectroscopic Characterization of the Next-Generation Refrigerant HFO-1123
N Tasinato, A Pietropolli Charmet… - The Journal of …, 2022 - ACS Publications
Very short-lived substances have recently been proposed as replacements for
hydrofluorocarbons (HFCs), in turn being used in place of ozone-depleting substances, in …
hydrofluorocarbons (HFCs), in turn being used in place of ozone-depleting substances, in …
Accurate vibrational–rotational parameters and infrared intensities of 1-Bromo-1-fluoroethene: a joint experimental analysis and ab initio study
A Pietropolli Charmet, P Stoppa… - The Journal of …, 2017 - ACS Publications
The medium-resolution gas-phase infrared (IR) spectra of 1-bromo-1-fluoroethene (BrFC
CH2, 1, 1-C2H2BrF) were investigated in the range 300–6500 cm–1, and the vibrational …
CH2, 1, 1-C2H2BrF) were investigated in the range 300–6500 cm–1, and the vibrational …
Study of the vibrational spectra and absorption cross sections of 1-chloro-1-fluoroethene by a joint experimental and ab initio approach
A Pietropolli Charmet, P Stoppa… - The Journal of …, 2016 - ACS Publications
The gas-phase infrared spectra of 1-chloro-1-fluoroethene (geminal chloro-fluoroethene,
ClFC CH2, 1, 1-C2H2ClF) were recorded at medium resolution in the range of 400–6400 …
ClFC CH2, 1, 1-C2H2ClF) were recorded at medium resolution in the range of 400–6400 …