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

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

(2020) Rahma Boussessi et al.   JOURNAL OF MOLECULAR STRUCTURE

The unexplored world of cycloalkene-water complexes: primary and assisting interactions unraveled by experimental and computational spectroscopy

(2019) Juan Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2019) Cristina Puzzarini et al.   CHEMICAL REVIEWS

Gas phase formation of c-SiC3 molecules in the circumstellar envelope of carbon stars

(2019) Tao Yang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Probing basis set requirements for calculating hyperfine coupling constants

(2019) Philip Jakobsen et al.   JOURNAL OF CHEMICAL PHYSICS

A Barrierless Pathway Accessing the C9H9 and C9H8 Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl

(2019) Aaron M. Thomas et al.   Scientific Reports

Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry

(2018) Cristina Puzzarini et al.   ACCOUNTS OF CHEMICAL RESEARCH

Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states

(2018) C. Degli Esposti et al.   ASTRONOMY & ASTROPHYSICS

Combined Experimental–Theoretical Study of the OH + CO → H + CO2 Reaction Dynamics

(2018) Adriana Caracciolo et al.   Journal of Physical Chemistry Letters

Low temperature kinetics and theoretical studies of the reaction CN + CH3NH2: a potential source of cyanamide and methyl cyanamide in the interstellar medium

(2018) Chantal Sleiman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states

(2018) C. Degli Esposti et al.   ASTRONOMY & ASTROPHYSICS

Can Formamide Be Formed on Interstellar Ice? An Atomistic Perspective

(2018) Albert Rimola et al.   ACS Earth and Space Chemistry

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

(2018) Weixing Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical Interest

(2018) Silvia Alessandrini et al.   Journal of Chemical Theory and Computation

Broadband Microwave Spectroscopy of 2-Furanyloxy Radical: Primary Pyrolysis Product of the Second-Generation Biofuel 2-Methoxyfuran

(2018) Chamara Abeysekera et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Gas Phase Reactivity of the CN Radical with Methyl Amines at Low Temperatures (23–297 K): A Combined Experimental and Theoretical Investigation

(2018) Chantal Sleiman et al.   ACS Earth and Space Chemistry

EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants—A Code for Automatically Predicting the Thermal Kinetics of Reactions

(2018) C. Cavallotti et al.   Journal of Chemical Theory and Computation

The pure rotational spectrum of 15ND2 observed by millimetre and submillimetre-wave spectroscopy.

(2018) Mattia Melosso et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Interstellar dimethyl ether gas-phase formation: a quantum chemistry and kinetics study

(2018) Dimitrios Skouteris et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Benchmark study of the structural and spectroscopic parameters of the hydroxymethyl peroxy (HOCH2OO) radical and its decomposition reaction to HO2 and H2CO

(2017) Roberto Linguerri et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Daniele Licari et al.   Journal of Chemical Theory and Computation

Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface

(2017) Joaquin Espinosa-Garcia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Seeds of Life in Space (SOLIS)

(2017) C. Codella et al.   ASTRONOMY & ASTROPHYSICS

Laboratory measurements and astronomical search for the HSO radical

(2016) Gabriele Cazzoli et al.   ASTRONOMY & ASTROPHYSICS

Accurate molecular structures of small- and medium-sized molecules

(2016) Cristina Puzzarini   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study

(2016) Fanny Vazart et al.   Journal of Chemical Theory and Computation

Rotamers and Migration: Investigating the Dissociative Photoionization of Ethylenediamine

(2016) Giel Muller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reliable vibrational wavenumbers for CO and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases

(2016) Teresa Fornaro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Laboratory measurements and astronomical search for the HSO radical

(2016) Gabriele Cazzoli et al.   ASTRONOMY & ASTROPHYSICS

Atom addition reactions in interstellar ice analogues

(2015) H. Linnartz et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route

(2015) Emanuele Penocchio et al.   Journal of Chemical Theory and Computation

VUV photoionization and dissociative photoionization spectroscopy of the interstellar molecule aminoacetonitrile: Theory and experiment

(2015) A. Bellili et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Product Branching in the Low Temperature Reaction of CN with Propyne by Chirped-Pulse Microwave Spectroscopy in a Uniform Supersonic Flow

(2015) Chamara Abeysekera et al.   Journal of Physical Chemistry Letters

Meteorite-catalyzed syntheses of nucleosides and of other prebiotic compounds from formamide under proton irradiation

(2015) Raffaele Saladino et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Rare isotopic species of hydrogen sulfide: the rotational spectrum of H236S

(2014) Gabriele Cazzoli et al.   ASTRONOMY & ASTROPHYSICS

Molecular Structure and Spectroscopic Signatures of Acrolein: Theory Meets Experiment

(2014) Cristina Puzzarini et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Microsolvation of 2-Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water Complex

(2014) Cristina Puzzarini et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

(2014) Cristina Puzzarini et al.   Journal of Physical Chemistry Letters

The rate of the F + H2 reaction at very low temperatures

(2014) Meryem Tizniti et al.   Nature Chemistry

A THREE-PHASE CHEMICAL MODEL OF HOT CORES: THE FORMATION OF GLYCINE

(2013) Robin T. Garrod   ASTROPHYSICAL JOURNAL

REACTIVE DESORPTION AND RADIATIVE ASSOCIATION AS POSSIBLE DRIVERS OF COMPLEX MOLECULE FORMATION IN THE COLD INTERSTELLAR MEDIUM

(2013) A. I. Vasyunin et al.   ASTROPHYSICAL JOURNAL

Low Temperature Rate Coefficients for the Reaction CN + HC3N

(2013) Sidaty Cheikh Sid Ely et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions

(2013) Yuri Georgievskii et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study

(2013) Cristina Puzzarini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formation of Amino Acids and Nucleotide Bases in a Titan Atmosphere Simulation Experiment

(2012) S.M. Hörst et al.   ASTROBIOLOGY

Detection of complex organic molecules in a prestellar core: a new challenge for astrochemical models

(2012) A. Bacmann et al.   ASTRONOMY & ASTROPHYSICS

Genetics first or metabolism first? The formamide clue

(2012) Raffaele Saladino et al.   CHEMICAL SOCIETY REVIEWS

Elementary reactions of N atoms with hydrocarbons: first steps towards the formation of prebiotic N-containing molecules in planetary atmospheres

(2012) Nadia Balucani   CHEMICAL SOCIETY REVIEWS

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

(2012) Julien Bloino et al.   Journal of Chemical Theory and Computation

ON THE FORMATION OF CO2AND OTHER INTERSTELLAR ICES

(2011) R. T. Garrod et al.   ASTROPHYSICAL JOURNAL

Toward anharmonic computations of vibrational spectra for large molecular systems

(2011) Vincenzo Barone et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate thermochemistry and spectroscopy of the oxygen-protonated sulfur dioxide isomers

(2011) Cristina Puzzarini   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil

(2011) Cristina Puzzarini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

A COLD COMPLEX CHEMISTRY TOWARD THE LOW-MASS PROTOSTAR B1-b: EVIDENCE FOR COMPLEX MOLECULE PRODUCTION IN ICES

(2010) Karin I. Öberg et al.   ASTROPHYSICAL JOURNAL

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

(2010) Cristina Puzzarini et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases

(2010) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Calculation of Electron Spin-Rotation Tensors

(2010) György Tarczay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach

(2010) Albert Rimola et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Complex Organic Interstellar Molecules

(2009) Eric Herbst et al.   Annual Review of Astronomy and Astrophysics

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

(2009) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

(2009) Ericka C. Barnes et al.   Journal of Chemical Theory and Computation

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

(2009) Ewa Papajak et al.   Journal of Chemical Theory and Computation

A theoretical analysis of the reaction between CN radicals and NH3

(2009) Dahbia Talbi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Detection of amino acetonitrile in Sgr B2(N)

(2008) A. Belloche et al.   ASTRONOMY & ASTROPHYSICS

Complex Chemistry in Star‐forming Regions: An Expanded Gas‐Grain Warm‐up Chemical Model

(2008) Robin T. Garrod et al.   ASTROPHYSICAL JOURNAL

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case

(2008) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

(2008) Michael E. Harding et al.   JOURNAL OF CHEMICAL PHYSICS

The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms

(2008) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS

A Theoretical Study of the Formation of the Aminoacetonitrile Precursor of Glycine on Icy Grain Mantles in the Interstellar Medium

(2008) Denise M. Koch et al.   Journal of Physical Chemistry C