Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study
出版年份 2023 全文链接
标题
Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study
作者
关键词
-
出版物
JOURNAL OF PHYSICAL CHEMISTRY A
Volume -, Issue -, Pages -
出版商
American Chemical Society (ACS)
发表日期
2023-11-04
DOI
10.1021/acs.jpca.3c05741
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Rotational Spectra of Unsaturated Carbon Chains Produced by Pyrolysis: The Case of Propadienone, Cyanovinylacetylene, and Allenylacetylene
- (2022) Alessio Melli et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Connections between the accuracy of rotational constants and equilibrium molecular structures
- (2022) Cristina Puzzarini et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- First detection of C2H5NCO in the ISM and search of other isocyanates towards the G+0.693-0.027 molecular cloud
- (2021) L. F. Rodríguez-Almeida et al. ASTRONOMY & ASTROPHYSICS
- Coupled-cluster techniques for computational chemistry: The CFOUR program package
- (2020) Devin A. Matthews et al. JOURNAL OF CHEMICAL PHYSICS
- Theoretical Characterization of the Structure and Spectroscopy of HCNO2 Isomers and Applications
- (2020) Ala Eddine Tourchi et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy
- (2019) Cristina Puzzarini et al. CHEMICAL REVIEWS
- In-silico astrochemistry of life's building blocks
- (2019) Majdi Hochlaf Physics of Life Reviews
- 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
- Discovery of the elusive radical NCO and confirmation of H2NCO+ in space
- (2018) N. Marcelino et al. ASTRONOMY & ASTROPHYSICS
- Discovery of the elusive radical NCO and confirmation of H2NCO+ in space
- (2018) N. Marcelino et al. ASTRONOMY & ASTROPHYSICS
- 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
- Detection of methyl isocyanate (CH3NCO) in a solar-type protostar
- (2017) R. Martín-Doménech et al. MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
- The ALMA-PILS survey: detection of CH3NCO towards the low-mass protostar IRAS 16293−2422 and laboratory constraints on its formation
- (2017) N. F. W. Ligterink et al. MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
- Advances in spectroscopy and dynamics of small and medium sized molecules and clusters
- (2017) Majdi Hochlaf PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Accurate sub-millimetre rest frequencies for HOCO+ and DOCO+ ions
- (2017) L. Bizzocchi et al. ASTRONOMY & ASTROPHYSICS
- A rigorous detection of interstellar CH3NCO: An important missing species in astrochemical networks
- (2016) J. Cernicharo et al. ASTRONOMY & ASTROPHYSICS
- Accurate molecular structures of small- and medium-sized molecules
- (2016) Cristina Puzzarini INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A rigorous detection of interstellar CH3NCO: An important missing species in astrochemical networks
- (2016) J. Cernicharo et al. ASTRONOMY & ASTROPHYSICS
- Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species
- (2015) A. Bellili et al. JOURNAL OF CHEMICAL PHYSICS
- Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations
- (2015) Devin A. Matthews et al. JOURNAL OF CHEMICAL PHYSICS
- Isomerism of Cyanomethanimine: Accurate Structural, Energetic, and Spectroscopic Characterization
- (2015) Cristina Puzzarini JOURNAL OF PHYSICAL CHEMISTRY A
- Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane
- (2014) Vincenzo Barone et al. JOURNAL OF CHEMICAL PHYSICS
- Complex organic molecules in the interstellar medium: IRAM 30 m line survey of Sagittarius B2(N) and (M)
- (2013) A. Belloche et al. ASTRONOMY & ASTROPHYSICS
- LABORATORY MEASUREMENTS AND TENTATIVE ASTRONOMICAL IDENTIFICATION OF H2NCO+
- (2013) H. Gupta et al. Astrophysical Journal Letters
- Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
- (2013) Ivan Carnimeo et al. JOURNAL OF CHEMICAL PHYSICS
- Rotational spectroscopy meets theory
- (2013) Cristina Puzzarini PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Inactivation of thiol-dependent enzymes by hypothiocyanous acid: role of sulfenyl thiocyanate and sulfenic acid intermediates
- (2012) Tessa J. Barrett et al. FREE RADICAL BIOLOGY AND MEDICINE
- The rotational spectra of HD17O and D217O: Experiment and quantum-chemical calculations
- (2012) Cristina Puzzarini et al. JOURNAL OF CHEMICAL PHYSICS
- Hyperfine structure in the rotational spectra of trans-formic acid: Lamb-dip measurements and quantum-chemical calculations
- (2010) G. Cazzoli et al. ASTRONOMY & ASTROPHYSICS
- Potential energy profiles for the N+HOCO reaction and products of the chemically activated reactions N+HOCO and H+HOCO
- (2010) Theodore S. Dibble et al. CHEMICAL PHYSICS LETTERS
- Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
- (2010) Cristina Puzzarini et al. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
- A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H2O17
- (2009) Cristina Puzzarini et al. JOURNAL OF CHEMICAL PHYSICS
- DISCOVERY OF FULMINIC ACID, HCNO, IN DARK CLOUDS
- (2008) Núria Marcelino 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
- 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
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started