| Nome |
# |
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The energetic of (CH2F2)2 investigated by TDL IR spectroscopy and DFT computations: From collision induced relaxation of ro-vibrational transitions to non-covalent interactions, file e3aacdfe-1b69-4c98-e053-3705fe0acb7e
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134
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The energetic of (CH2F2)2 investigated by TDL IR spectroscopy and DFT computations: From collision induced relaxation of ro-vibrational transitions to non-covalent interactions, file e3aacdfe-1b68-4c98-e053-3705fe0acb7e
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106
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The Italian National Project of Astrobiology - Life in Space - Origin, Presence, Persistence of Life in Space, from Molecules to Extremophiles, file e3aacdfe-75fd-4c98-e053-3705fe0acb7e
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58
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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, file 045fe572-c6b3-45d4-86a5-9e4c128cc192
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53
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Tailor-made computational protocols for precise characterization of small biological building blocks using QM and MM approaches, file e3aacdfe-1470-4c98-e053-3705fe0acb7e
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49
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Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study, file 6737758a-b9b1-4cfa-b5d9-5e1a0914ab80
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46
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The role of state-of-the-art quantum-chemical calculations in astrochemistry : formation route and spectroscopy of ethanimine as a paradigmatic case, file e3aacdfd-f109-4c98-e053-3705fe0acb7e
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44
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Study of the Vibrational Spectra and Absorption Cross Sections of 1-chloro-1-fluoroethene by a Joint Experimental and Ab Initio Approach, file 237b1aa8-478f-4b2d-887a-8434783d226e
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37
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Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The "hidden" Routes to Cresols and Benzaldehyde, file e3aacdfe-458b-4c98-e053-3705fe0acb7e
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32
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Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates, file e3aacdfe-ddc8-4c98-e053-3705fe0acb7e
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32
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An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, file e3aacdfe-2cc7-4c98-e053-3705fe0acb7e
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30
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CO 2 -, He- and H 2 -broadening coefficients of SO 2 for ν 1 band and ground state transitions for astrophysical applications, file e3aacdfe-1e96-4c98-e053-3705fe0acb7e
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27
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A Bit of Sugar on TiO2: Quantum Chemical Insights on the Interfacial Interaction of Glycolaldehyde over Titanium Dioxide, file e3aacdfe-bcf6-4c98-e053-3705fe0acb7e
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27
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Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection, file e3aacdfe-20f8-4c98-e053-3705fe0acb7e
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26
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Collision induced broadening of ν 1 band and ground state spectral lines of sulfur dioxide perturbed by N 2 and O 2, file e3aacdfe-1fb7-4c98-e053-3705fe0acb7e
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25
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Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, file e3aacdfe-364c-4c98-e053-3705fe0acb7e
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25
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Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2and (SO2)2, file e3aacdfe-1e92-4c98-e053-3705fe0acb7e
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24
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Molecular synthons for accurate structural determinations: The equilibrium geometry of 1-chloro-1-fluoroethene, file 8d9f673b-dfb4-4098-9c54-dec43e8cee29
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21
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Adsorption of F2CCFCl on TiO2 nano-powder: Structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations, file e3aacdfe-1c75-4c98-e053-3705fe0acb7e
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21
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Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer, file e3aacdfe-4587-4c98-e053-3705fe0acb7e
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21
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Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry, file e3aacdfe-dda4-4c98-e053-3705fe0acb7e
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21
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An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, file e3aacdfe-2cc8-4c98-e053-3705fe0acb7e
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20
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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, file e3aacdfe-4589-4c98-e053-3705fe0acb7e
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20
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Line-by-line spectroscopic parameters of HFC-32 ro-vibrational transitions within the atmospheric window around 8.2 μm, file e3aacdfe-1413-4c98-e053-3705fe0acb7e
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19
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Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection, file e3aacdfe-85aa-4c98-e053-3705fe0acb7e
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19
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In vitro and in silico vibrational-rotational spectroscopic characterization of the next-generation refrigerant HFO-1123, file f4a1a535-dcdb-4d09-a494-12df7de69d5c
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19
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Correct Modeling of Cisplatin: a Paradigmatic Case, file e3aacdfe-1a60-4c98-e053-3705fe0acb7e
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18
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Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions, file e3aacdfe-4be9-4c98-e053-3705fe0acb7e
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18
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A computational journey across nitroxide radicals: From structure to spectroscopic properties and beyond, file e3aacdfe-7653-4c98-e053-3705fe0acb7e
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17
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Gliding on Ice in search of accurate and cost-effective computational methods for Astrochemistry on Grains: the puzzling case of the HCN isomerization, file e3aacdfe-952d-4c98-e053-3705fe0acb7e
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17
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Insights into the interaction between CH2F2 and titanium dioxide: DRIFT spectroscopy and DFT analysis of the adsorption energetics, file e3aacdfe-2021-4c98-e053-3705fe0acb7e
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16
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Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study, file e3aacdfe-bcf7-4c98-e053-3705fe0acb7e
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16
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Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, file e3aacdfe-364d-4c98-e053-3705fe0acb7e
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15
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On the competition between weak O H⋯F and C H⋯F hydrogen bonds, in cooperation with C H⋯O contacts, in the difluoromethane – tert -butyl alcohol cluster, file e3aacdfe-9cec-4c98-e053-3705fe0acb7e
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15
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Thermochemistry and Kinetics of the OH- and Cl-Initiated Degradation Pathways of the HCFC-132b Atmospheric Pollutant, file 469565d0-05a8-458c-88df-05f205530ddf
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14
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Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2 SCH2 ) to ethylene and acetylene : a comparison with (valence) isoelectronic O3 , SO2 , CH2 OO and CH2 SO, file e3ab7b26-ffb8-4c2f-8e65-5fb854fe1adf
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14
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Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds, file eb4962dd-3756-43b8-97f5-4c9ec3c92b95
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13
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The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122, file e3aacdfe-9303-4c98-e053-3705fe0acb7e
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12
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Probing the existence of phase transitions in one-dimensional fluids of penetrable particles, file e3aacdfe-9ceb-4c98-e053-3705fe0acb7e
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11
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The role of state-of-the-art quantum-chemical calculations in astrochemistry : formation route and spectroscopy of ethanimine as a paradigmatic case, file e3aacdfd-f10a-4c98-e053-3705fe0acb7e
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10
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Molecular synthons for accurate structural determinations: The equilibrium geometry of 1-chloro-1-fluoroethene, file e3aacdfe-1531-4c98-e053-3705fe0acb7e
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10
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VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra, file e3aacdfe-1cad-4c98-e053-3705fe0acb7e
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10
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Probing the existence of phase transitions in one-dimensional fluids of penetrable particles, file e3aacdfe-1f83-4c98-e053-3705fe0acb7e
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10
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Accuracy meets interpretability for computational spectroscopy by means of hybrid and double-hybrid functionals, file e3aacdfe-737c-4c98-e053-3705fe0acb7e
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10
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Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy, file e3aacdfe-ea69-4c98-e053-3705fe0acb7e
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10
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State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: Hints on its detection in space, file d0f91b14-cd99-4a6c-9fc9-4e01da051af3
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8
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Erratum: The Italian national project of astrobiology-life in space-origin, presence, persistence of life in space, from molecules to extremophiles (Astrobiology (2020) 20:5 (580-582) DOI: 10.1089/ast.2020.2247), file e3aacdfe-7823-4c98-e053-3705fe0acb7e
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7
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Towards the SMART workflow system for computational spectroscopy, file e3aacdfe-1631-4c98-e053-3705fe0acb7e
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6
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Toward spectroscopic accuracy for the structures of large molecules at DFT cost : refinement and extension of the nano-LEGO approach, file 41d8f0ae-57e3-47ab-af6e-dc888003cd9d
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5
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The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122, file 74455000-95f3-44de-afbc-893518a3618d
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5
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Virtual Reality bridge between Chemistry and Cultural Heritage: the "Sala degli Stemmi" Case Study, file d04b54d5-a988-45cb-8dc3-a7c896d67660
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5
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Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions, file e3aacdfe-1634-4c98-e053-3705fe0acb7e
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5
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Correcting the experimental enthalpies of formation of some members of the biologically significant sulfenic acids family, file 891ea4da-09a7-4e01-993e-b3eb258409fd
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4
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Molecular synthons for accurate structural determinations: The equilibrium geometry of 1-chloro-1-fluoroethene, file e3aacdfe-1534-4c98-e053-3705fe0acb7e
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4
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State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: Hints on its detection in space, file e3aacdfe-1639-4c98-e053-3705fe0acb7e
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4
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Adsorption of F2CCFCl on TiO2 nano-powder: Structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations, file e3aacdfe-1c76-4c98-e053-3705fe0acb7e
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4
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Paradigms and paradoxes : systematics in the study of the simplest sulfenic acids and sulfoxides, and a comparison between sulfur–oxygen and nitrogen–oxygen bonds, file 1cf3aa76-0b9b-4aed-ae49-b2b3e5fffc05
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3
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Enthalpy of formation of carbocycles : a precise theoretical determination of experimentally imprecise measurements, file a3ba12d7-1993-4def-b0d4-091ac2fc47c0
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3
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Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study, file e3aacdfe-157f-4c98-e053-3705fe0acb7e
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3
|
|
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry, file e3aacdfe-765d-4c98-e053-3705fe0acb7e
|
3
|
|
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates, file e3aacdfe-765f-4c98-e053-3705fe0acb7e
|
3
|
|
In vitro and in silico vibrational-rotational spectroscopic characterization of the next-generation refrigerant HFO-1123, file 12950025-65f5-4e3d-a49a-93307bc78603
|
2
|
|
A Bit of Sugar on TiO2: Quantum Chemical Insights on the Interfacial Interaction of Glycolaldehyde over Titanium Dioxide, file e3aacdfe-1474-4c98-e053-3705fe0acb7e
|
2
|
|
Tailor-made computational protocols for precise characterization of small biological building blocks using QM and MM approaches, file e3aacdfe-1632-4c98-e053-3705fe0acb7e
|
2
|
|
Insights into the interaction between CH2F2 and titanium dioxide: DRIFT spectroscopy and DFT analysis of the adsorption energetics, file e3aacdfe-1f7e-4c98-e053-3705fe0acb7e
|
2
|
|
Collision induced broadening of ν 1 band and ground state spectral lines of sulfur dioxide perturbed by N 2 and O 2, file e3aacdfe-1fb8-4c98-e053-3705fe0acb7e
|
2
|
|
A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures, file e3aacdfe-4cbb-4c98-e053-3705fe0acb7e
|
2
|
|
Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy, file e3aacdfe-75fa-4c98-e053-3705fe0acb7e
|
2
|
|
Line-by-line spectroscopic parameters of HFC-32 ro-vibrational transitions within the atmospheric window around 8.2 μm, file e3aacdfe-1414-4c98-e053-3705fe0acb7e
|
1
|
|
On the competition between weak O H⋯F and C H⋯F hydrogen bonds, in cooperation with C H⋯O contacts, in the difluoromethane – tert -butyl alcohol cluster, file e3aacdfe-1589-4c98-e053-3705fe0acb7e
|
1
|
|
Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds, file e3aacdfe-158f-4c98-e053-3705fe0acb7e
|
1
|
|
Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study, file e3aacdfe-1645-4c98-e053-3705fe0acb7e
|
1
|
|
Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2and (SO2)2, file e3aacdfe-19f4-4c98-e053-3705fe0acb7e
|
1
|
|
Study of the Vibrational Spectra and Absorption Cross Sections of 1-chloro-1-fluoroethene by a Joint Experimental and Ab Initio Approach, file e3aacdfe-1df4-4c98-e053-3705fe0acb7e
|
1
|
|
FTIR spectra of CH2F2 in the 1000–1300cm−1 region: Rovibrational analysis and modeling of the Coriolis and anharmonic resonances in the ν3, ν5, ν7, ν9 and 2ν4 polyad, file e3aacdfe-1fb5-4c98-e053-3705fe0acb7e
|
1
|
| Totale |
1.305 |