Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase

Stefan Grimme and Marc Steinmetz

Phys. Chem. Chem. Phys., 2013, 15, 16031
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Integration of theory, simulation, artificial intelligence and virtual reality: a four-pillar approach for reconciling accuracy and interpretability in computational spectroscopy

Vincenzo Barone, Cristina Puzzarini and Giordano Mancini

Phys. Chem. Chem. Phys., 2021, 23, 17079
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Generation and structural characterization of Ge carbides GeCn (n = 4, 5, 6) by laser ablation, broadband rotational spectroscopy, and quantum chemistry

Kin Long Kelvin Lee, Sven Thorwirth, Marie-Aline Martin-Drumel and Michael C. McCarthy

Phys. Chem. Chem. Phys., 2019, 21, 18911
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The challenging playground of astrochemistry: an integrated rotational spectroscopy – quantum chemistry strategy

Cristina Puzzarini and Vincenzo Barone

Phys. Chem. Chem. Phys., 2020, 22, 6507
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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

Cristina Puzzarini, Nicola Tasinato, Julien Bloino, Lorenzo Spada and Vincenzo Barone

Phys. Chem. Chem. Phys., 2019, 21, 3431
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Insights into the molecular structure and infrared spectrum of the prebiotic species aminoacetonitrile

Ningjing Jiang, Mattia Melosso, Silvia Alessandrini, Luca Bizzocchi, Marie-Aline Martin-Drumel, Olivier Pirali and Cristina Puzzarini

Phys. Chem. Chem. Phys., 2023, 25, 4754
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Studies on spectroscopic constants for H2PO and D2PO free radicals

Qiushuang Xu, Meishan Wang, Yanli Liu, Lihan Chi, Shanshan Ma and Wenliang Li

Chemical Physics Letters, 2020, 754, 137750
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A never-ending story in the sky: The secrets of chemical evolution

Cristina Puzzarini and Vincenzo Barone

Physics of Life Reviews, 2020, 32, 59
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Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals

Marc Joosten, Michal Repisky, Marius Kadek, Pekka Pyykkö and Kenneth Ruud

Phys. Rev. B, 2024, 110
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ACCURATE SPECTROSCOPIC CHARACTERIZATION OF ETHYL MERCAPTAN AND DIMETHYL SULFIDE ISOTOPOLOGUES: A ROUTE TOWARD THEIR ASTROPHYSICAL DETECTION

C. Puzzarini, M. L. Senent, R. Domínguez-Gómez, M. Carvajal, M. Hochlaf and M. Mogren Al-Mogren

ApJ, 2014, 796, 50
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Structural Distortion of the Epoxy Groups in Norbornanes: A Rotational Study of exo‐2,3‐Epoxynorbornane

Patricia Écija, Iciar Uriarte, Francisco J. Basterretxea, Judith Millán, Alberto Lesarri, José A. Fernández and Emilio J. Cocinero

ChemPhysChem, 2015, 16, 2609
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Unveiling Bifunctional Hydrogen Bonding with the Help of Quantum Chemistry: The Imidazole-Water Adduct as Test Case

Alessio Melli, Vincenzo Barone and Cristina Puzzarini

J. Phys. Chem. A, 2021, 125, 2989
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AUTOFIT, an automated fitting tool for broadband rotational spectra, and applications to 1-hexanal

Nathan A. Seifert, Ian A. Finneran, Cristobal Perez, Daniel P. Zaleski, Justin L. Neill, Amanda L. Steber, Richard D. Suenram, Alberto Lesarri, Steven T. Shipman and Brooks H. Pate

Journal of Molecular Spectroscopy, 2015, 312, 13
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Rotational and Vibrational Spectra of the Pyridyl Radicals: A Coupled-Cluster Study

Kelly S. Meyer, John H. Westerfield, Sommer L. Johansen, Jasmine Keane, Anna C. Wannenmacher and Kyle N. Crabtree

J. Phys. Chem. A, 2022, 126, 3185
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Ab Initio Study of Fine and Hyperfine Interactions in Triplet POH

Luca Bizzocchi, Silvia Alessandrini, Mattia Melosso, Víctor M. Rivilla and Cristina Puzzarini

Molecules, 2022, 27, 302
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Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry

Elena R. Alonso, Marco Fusè, Iker León, Cristina Puzzarini, José L. Alonso and Vincenzo Barone

J. Phys. Chem. A, 2021, 125, 2121
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Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry

Cristina Puzzarini and Vincenzo Barone

Acc. Chem. Res., 2018, 51, 548
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Twins in rotational spectroscopy: Does a rotational spectrum uniquely identify a molecule?

Marcus Schwarting, Nathan A. Seifert, Michael J. Davis, Ben Blaiszik, Ian Foster and Kirill Prozument

The Journal of Chemical Physics, 2024, 161
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Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Franco Egidi and Cristina Puzzarini

The Journal of Chemical Physics, 2013, 138
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The rotational spectrum of 17O2 up to the THz region

Gabriele Cazzoli, Till Kirsch, Jürgen Gauss and Cristina Puzzarini

Journal of Quantitative Spectroscopy and Radiative Transfer, 2016, 168, 10
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Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states

C. Degli Esposti, L. Dore, C. Puzzarini, M. Biczysko, J. Bloino, L. Bizzocchi, V. Lattanzi and J.-U. Grabow

A&A, 2018, 615, A176
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Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis

Mattia Melosso, Ningjing Jiang, Jürgen Gauss and Cristina Puzzarini

The Journal of Chemical Physics, 2023, 158
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What are the spectroscopic properties of HFC-32? Answers from DFT

Nicola Tasinato

Int. J. Quantum Chem., 2014, 114, 1472
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Laboratory measurements and astronomical search for the HSO radical

Gabriele Cazzoli, Valerio Lattanzi, Till Kirsch, Jürgen Gauss, Belén Tercero, José Cernicharo and Cristina Puzzarini

A&A, 2016, 591, A126
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Impact of Sub-Doppler Measurements on Centrifugal-Distortion Terms: Rotational Spectrum of Methyl Fluoride Revisited

Gabriele Cazzoli and Cristina Puzzarini

J. Phys. Chem. A, 2015, 119, 1765
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Looking for the bricks of the life in the interstellar medium: The fascinating world of astrochemistry

Vincenzo Barone, Cristina Puzzarini, L. Cifarelli and F. Wagner

EPJ Web Conf., 2020, 246, 00021
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Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case

Yanting Xu and Malgorzata Biczysko

Front. Chem., 2024, 12
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VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra

Daniele Licari, Nicola Tasinato, Lorenzo Spada, Cristina Puzzarini and Vincenzo Barone

J. Chem. Theory Comput., 2017, 13, 4382
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Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection

Alessio Melli, Mattia Melosso, Nicola Tasinato, Giulio Bosi, Lorenzo Spada, Julien Bloino, Marco Mendolicchio, Luca Dore, Vincenzo Barone and Cristina Puzzarini

ApJ, 2018, 855, 123
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Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Aleksandr O. Lykhin, Donald G. Truhlar and Laura Gagliardi

J. Chem. Theory Comput., 2021, 17, 7586
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Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

Cristina Puzzarini, Malgorzata Biczysko, Vincenzo Barone, Laura Largo, Isabel Peña, Carlos Cabezas and José Luis Alonso

J. Phys. Chem. Lett., 2014, 5, 534
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Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study

Cristina Puzzarini, Roberto Linguerri and Majdi Hochlaf

J. Phys. Chem. A, 2023, 127, 9502
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Exploring hydroperoxides in combustion: History, recent advances and perspectives

Zhandong Wang, Olivier Herbinet, Nils Hansen and Frédérique Battin-Leclerc

Progress in Energy and Combustion Science, 2019, 73, 132
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Structure, Stability, and Spectroscopic Properties of Small Acetonitrile Cation Clusters

Henrique B. A. Cerqueira, Julia C. Santos, Felipe Fantuzzi, Fabio de A. Ribeiro, Maria Luiza M. Rocco, Ricardo R. Oliveira and Alexandre B. Rocha

J. Phys. Chem. A, 2020, 124, 6845
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Astronomical complex organic molecules: Quantum chemistry meets rotational spectroscopy

Cristina Puzzarini

Int J of Quantum Chemistry, 2017, 117, 129
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Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino and Cristina Puzzarini

The Journal of Chemical Physics, 2014, 141
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Spectroscopy on the AΠ1←XΣ+1 transition of buffer-gas-cooled AlCl

John R. Daniel, Chen Wang, Kayla Rodriguez, Boerge Hemmerling, Taylor N. Lewis, Christopher Bardeen, Alexander Teplukhin and Brian K. Kendrick

Phys. Rev. A, 2021, 104
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Extraterrestrial abiological synthesis of organics in space and its significance to chemical evolution and the origin of life

Ashraf Ali

Physics of Life Reviews, 2020, 32, 107
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Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

Cristina Puzzarini, Julien Bloino, Nicola Tasinato and Vincenzo Barone

Chem. Rev., 2019, 119, 8131
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Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical Interest

Silvia Alessandrini, Jürgen Gauss and Cristina Puzzarini

J. Chem. Theory Comput., 2018, 14, 5360
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Computational challenges in Astrochemistry

Malgorzata Biczysko, Julien Bloino and Cristina Puzzarini

WIREs Comput Mol Sci, 2018, 8
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Organic chemistry in Titan׳s upper atmosphere and its astrobiological consequences: I. Views towards Cassini plasma spectrometer (CAPS) and ion neutral mass spectrometer (INMS) experiments in space

A. Ali, E.C. Sittler, D. Chornay, B.R. Rowe and C. Puzzarini

Planetary and Space Science, 2015, 109-110, 46
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Rare isotopic species of hydrogen sulfide: the rotational spectrum of H236S

Gabriele Cazzoli, Cristina Puzzarini and Jürgen Gauss

A&A, 2014, 566, A52
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Structure and spectroscopic properties of low-lying states of the HOC(O)O radical

Roberto Linguerri, Cristina Puzzarini and Joseph S. Francisco

The Journal of Chemical Physics, 2016, 144
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Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations

Alessio Melli, Francesca Tonolo, Vincenzo Barone and Cristina Puzzarini

J. Phys. Chem. A, 2021, 125, 9904
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CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Paola Cimino, Emanuele Penocchio and Cristina Puzzarini

J. Chem. Theory Comput., 2015, 11, 4342
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Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification

Cristina Puzzarini, Malgorzata Biczysko, Kirk A. Peterson, Joseph S. Francisco and Roberto Linguerri

The Journal of Chemical Physics, 2017, 147
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Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species

A. Bellili, R. Linguerri, M. Hochlaf and C. Puzzarini

The Journal of Chemical Physics, 2015, 143
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Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules

Vincenzo Barone, Malgorzata Biczysko and Cristina Puzzarini

Acc. Chem. Res., 2015, 48, 1413
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Theoretical Characterization of the Structure and Spectroscopy of HCNO2 Isomers and Applications

Ala Eddine Tourchi, Aicha Benabdelkrim, Dalila Hammoutène, Saida Ben Yaghlane, Hassan H. Abdallah, Ridha Ben Said, Roberto Linguerri and Majdi Hochlaf

J. Phys. Chem. A, 2020, 124, 11061
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Accurate gas-phase structure ofpara-dioxane by fs Raman rotational coherence spectroscopy andab initiocalculations

Takuya Den, Samuel Menzi, Hans-Martin Frey and Samuel Leutwyler

The Journal of Chemical Physics, 2017, 147
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The challenge of non-covalent interactions: theory meets experiment for reconciling accuracy and interpretation

Cristina Puzzarini, Lorenzo Spada, Silvia Alessandrini and Vincenzo Barone

J. Phys.: Condens. Matter, 2020, 32, 343002
DOI: 10.1088/1361-648X/ab8253

Conformational stability of cyclopropanecarboxaldehyde is ruled by vibrational effects

Silvia Alessandrini, Mattia Melosso, Ningjing Jiang, Luca Bizzocchi, Luca Dore and Cristina Puzzarini

Molecular Physics, 2021, 119
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OH⋅⋅⋅N and CH⋅⋅⋅O Hydrogen Bonds Control Hydration of Pivotal Tropane Alkaloids: Tropinone⋅⋅⋅H2O Complex

Patricia Écija, Montserrat Vallejo‐López, Luca Evangelisti, José A. Fernández, Alberto Lesarri, Walther Caminati and Emilio J. Cocinero

ChemPhysChem, 2014, 15, 918
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Bayesian Analysis of Theoretical Rotational Constants from Low-Cost Electronic Structure Methods

Kin Long Kelvin Lee and Michael McCarthy

J. Phys. Chem. A, 2020, 124, 898
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Silicon Chemistry in the Interstellar Medium and Circumstellar Envelopes

Nisha Job and Krishnan Thirumoorthy

ACS Earth Space Chem., 2024, 8, 467
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Towards automated molecular detection through simulated generation of CMOS-based rotational spectroscopy

Yasamin Fozouni, Eric C. Larson and Bruce Gnade

Heliyon, 2023, 9, e17055
DOI: 10.1016/j.heliyon.2023.e17055

Detecting combustion intermediates via broadband chirped-pulse microwave spectroscopy

Sean M. Fritz, Piyush Mishra, Julia Wullenkord, Paul G. Fugazzi, Katharina Kohse-Höinghaus, Timothy S. Zwier and Nils Hansen

Proceedings of the Combustion Institute, 2021, 38, 1761
DOI: 10.1016/j.proci.2020.06.169

Spectroscopic Characterization of Key Aromatic and Heterocyclic Molecules: A Route toward the Origin of Life

Cristina Puzzarini, Alberto Baiardi, Julien Bloino, Vincenzo Barone, Thomas E. Murphy, H. Dennis Drew and Ashraf Ali

AJ, 2017, 154, 82
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