Theoretical investigation of the OH-initiated atmospheric degradation mechanism of CX2 00000000 00000000 00000000 00000000 11111111 00000000 11111111 00000000 00000000 00000000 CHX (X = H, F, Cl) by advanced quantum chemical and transition state theory methods

Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms

A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene

Enthalpy of Formation of Carbocycles: A Precise Theoretical Determination of Experimentally Imprecise Measurements.

Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach

Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry

Thermochemistry and Kinetics of the OH- and Cl-Initiated Degradation Pathways of the HCFC-132b Atmospheric Pollutant

Paradigms and paradoxes: systematics in the study of the simplest sulfenic acids and sulfoxides, and a comparison between sulfur–oxygen and nitrogen–oxygen bonds

Correcting the Experimental Enthalpies of Formation of Some Members of the Biologically Significant Sulfenic Acids Family

In Vitro and in Silico Vibrational-Rotational Spectroscopic Characterization of the Next-Generation Refrigerant HFO-1123

Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2SCH2) to ethylene and acetylene. A comparison with (valence) isoelectronic O3, SO2, CH2OO and CH2SO

Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection

The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122

Gliding on Ice in Search of Accurate and Cost-Effective Computational Methods for Astrochemistry on Grains: The Puzzling Case of the HCN Isomerization

A computational journey across nitroxide radicals: From structure to spectroscopic properties and beyond

Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry

Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates

Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer

A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures

Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations

Modeling amino-acid side chain infrared spectra: The case of carboxylic residues

Accuracy meets interpretability for computational spectroscopy by means of hybrid and double-hybrid functionals

The Italian National Project of Astrobiology - Life in Space - Origin, Presence, Persistence of Life in Space, from Molecules to Extremophiles

DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties

Exploring the Maze of C2N2H5Radicals and Their Fragments in the Interstellar Medium with the Help of Quantum-Chemical Computations

The role of state-of-the-art quantum-chemical calculations in astrochemistry: Formation route and spectroscopy of ethanimine as a paradigmatic case

Sextic centrifugal distortion constants: interplay of density functional and basis set for accurate yet feasible computations

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)

Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The "hidden" Routes to Cresols and Benzaldehyde

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

Molecular synthons for accurate structural determinations: The equilibrium geometry of 1-chloro-1-fluoroethene

State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: Hints on its detection in space

Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

Towards the SMART workflow system for computational spectroscopy

Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection

A Bit of Sugar on TiO2: Quantum Chemical Insights on the Interfacial Interaction of Glycolaldehyde over Titanium Dioxide

Line-by-line spectroscopic parameters of HFC-32 ro-vibrational transitions within the atmospheric window around 8.2 μm

Tailor-made computational protocols for precise characterization of small biological building blocks using QM and MM approaches

Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions

Unveiling the Sulfur–Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond

FTIR spectrum of vinyl fluoride near 3.6 μm: rovibrational analysis of the ν4+ν7 band and modelling Coriolis resonances in a seven-level polyad

Noncovalent Interactions and Internal Dynamics in Pyridine–Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study

Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds

Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study

Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures

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

Collision induced broadening of ν1 band and ground state spectral lines of sulfur dioxide perturbed by N2 and O2

VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra

Correct Modeling of Cisplatin: a Paradigmatic Case