4.4 Article

Competition between Abstraction and Addition Channels for the Reaction between the OH Radical and Vinyl Alcohol in the Interstellar Medium

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。
Article Chemistry, Physical

Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy

Vincenzo Barone et al.

Summary: The integration of high resolution spectroscopy and quantum mechanical computations can accurately characterize prototypical bricks of life. Using representative amino acids, a new computational setup rooted in quantum-chemical computations guided by machine learning tools is validated. The computed parameters closely match those detected in microwave experiments and serve as benchmarks for other methods.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)

Article Biochemistry & Molecular Biology

Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks

Vincenzo Barone et al.

Summary: The interplay between high-resolution rotational spectroscopy and quantum-chemical computations is crucial for investigating biomolecule building blocks in the gas phase. However, quantum-chemical methods have scalability issues. In this study, a model based on density functional theory is proposed and demonstrated to accurately predict rotational constants for glycine and serine, providing a cost-effective approach for characterizing flexible building blocks of biomolecules.

MOLECULES (2023)

Article Chemistry, Multidisciplinary

Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy

Bernardo Ballotta et al.

Summary: In this study, a detailed quantum chemical investigation of a new reaction mechanism leading to the formation of cyanoketene in the interstellar medium (ISM) was conducted. Different reaction channels were discovered and characterized at the density functional theory level. The results indicate that the barrier-less association reaction of the formyl radical to the cyanocarbene radical can lead to the formation of cyanoketene under the harsh conditions of the ISM. The study also suggests potential astronomical sources where cyanoketene can be detected based on the presence of HCO and HCCN.

ACS EARTH AND SPACE CHEMISTRY (2023)

Article Chemistry, Multidisciplinary

Bringing Machine-Learning Enhanced Quantum Chemistry and Microwave Spectroscopy to Conformational Landscape Exploration: the Paradigmatic Case of 4-Fluoro-Threonine

V. Barone et al.

Summary: A study was conducted on 4-fluoro-threonine, the only naturally occurring fluorinated amino acid, combining experimental and theoretical approaches. The conformational landscape of this amino acid was extensively characterized, leading to the identification of 13 stable low-energy minima. Through a combination of quantum chemical calculations and machine learning principles, the complex rotational spectrum of this molecule could be assigned, and 12 out of 13 conformers were experimentally confirmed. The results obtained from analyzing intra-molecular interactions can be used to model fluorine-substitution effects in biomolecules accurately.

CHEMISTRY-A EUROPEAN JOURNAL (2023)

Article Astronomy & Astrophysics

Precursors of fatty alcohols in the ISM: Discovery of n-propanol

Izaskun Jimenez-Serra et al.

Summary: The discovery of n-propanol in the interstellar medium suggests that the building blocks for cell membranes may originate from outer space.

ASTRONOMY & ASTROPHYSICS (2022)

Article Astronomy & Astrophysics

Precursors of the RNA World in Space: Detection of (Z)-1,2-ethenediol in the Interstellar Medium, a Key Intermediate in Sugar Formation

Victor M. Rivilla et al.

Summary: We report the first detection of (Z)-1,2-ethenediol, the enol form of glycolaldehyde, in a molecular cloud near the Galactic Center. The molecular abundance with respect to molecular hydrogen is determined, and the possible formation routes and its relation to glyceraldehyde are discussed.

ASTROPHYSICAL JOURNAL LETTERS (2022)

Article Chemistry, Physical

New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited

Diego Garay-Ruiz et al.

Summary: Computational description of reaction mechanisms can be greatly improved through automated chemical space exploration. The new Python library amk-tools simplifies the analysis of complex reaction networks by providing interactive dashboards and visualization tools. By applying this approach to the study of indole decomposition, new details of the reaction were discovered.

ACS PHYSICAL CHEMISTRY AU (2022)

Article Chemistry, Physical

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

Giorgia Ceselin et al.

Summary: Accurately determining equilibrium molecular structures is crucial for understanding molecular properties, with quantum chemical computations providing precise results for small molecules and more effective approaches needed for larger ones. The SE100 database now includes important fragments containing various atoms. Linear regression can improve geometries optimized by PW6B95 and rev-DSDPBEP86 functionals, paving the way for accurate structures of large molecules with small deviations between computed and experimental results. The nano-LEGO tool has been developed to implement this approach and applied to challenging case studies.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Chemistry, Physical

junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes

Jacopo Lupi et al.

Summary: The recently developed junChS-F12 model, extended to employ F12 methods, can compute accurate interaction energies of molecular complexes without requiring empirical parameters. Performance benchmarks showed that adding MP2-F12 core-valence correlation corrections to jun-cc-pVTZ geometries is the most effective option.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Chemistry, Physical

Interstellar Enolization-Acetaldehyde (CH3CHO) and Vinyl Alcohol (H2CCH(OH)) as a Case Study

N. Fabian Kleimeier et al.

Summary: Enols are important molecules in the interstellar medium due to their reactivity and ability to provide information about molecular complexity. Research shows that enols can be formed in interstellar ices through interaction with galactic cosmic rays, playing a key role in exploring non-equilibrium chemistry in the interstellar medium. Radio telescopes like ALMA can be used to search for enols, which can serve as tracers for fundamental reaction mechanisms deep inside interstellar ices.

CHEMPHYSCHEM (2021)

Article Chemistry, Physical

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

Vincenzo Barone et al.

Summary: The recently developed jun-Cheap model chemistry is proposed as an effective, reliable, and parameter-free scheme for computing accurate reaction rates, particularly for astrochemical and atmospheric processes. Benchmarks with different energy barriers show that the proposed model outperforms well-known model chemistries in the absence of strong multireference contributions, achieving subchemical accuracy without empirical parameters and with affordable computer times. Test cases demonstrate that the geometries, energy barriers, zero point energies, and thermal contributions computed at this level can be used to obtain accurate reaction rates within the framework of the master equation approach based on ab initio transition-state theory.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Chemistry, Multidisciplinary

AutoMeKin2021: An open-source program for automated reaction discovery

Emilio Martinez-Nunez et al.

Summary: AutoMeKin2021 is an updated program for the automated discovery of reaction mechanisms, featuring new capabilities such as rare-event molecular dynamics simulations and the use of chemical knowledge.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)

Article Chemistry, Physical

Extension of the Cheap Composite Approach to Noncovalent Interactions: The jun-ChS Scheme

Silvia Alessandrini et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

The Molpro quantum chemistry package

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Multidisciplinary

Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals

Vincenzo Barone et al.

FRONTIERS IN CHEMISTRY (2020)

Article Chemistry, Physical

Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical

Xuan Guo et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Article Multidisciplinary Sciences

Hydroxyl super rotors from vacuum ultraviolet photodissociation of water

Yao Chang et al.

NATURE COMMUNICATIONS (2019)

Article Chemistry, Multidisciplinary

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

Lu Gem Gao et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Multidisciplinary Sciences

A study of interstellar aldehydes and enols as tracers of a cosmic ray-driven nonequilibrium synthesis of complex organic molecules

Matthew J. Abplanalp et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)

Article Chemistry, Physical

Kinetics of the Hydrogen Abstraction Reaction From 2-Butanol by OH Radical

Jingjing Zheng et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

Article Chemistry, Physical

Atmospheric Vinyl Alcohol to Acetaldehyde Tautomerization Revisited

Jozef Peeters et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Article Chemistry, Physical

An automated transition state search using classical trajectories initialized at multiple minima

Emilio Martinez-Nunez

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Multidisciplinary

An Automated Method to Find Transition States Using Chemical Dynamics Simulations

Emilio Martinez-Nunez

JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)

Article Engineering, Environmental

Atmospheric Chemistry of Enols: A Theoretical Study of the Vinyl Alcohol + OH + O2 Reaction Mechanism

Sui So et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2014)

Review Chemistry, Multidisciplinary

Interstellar Water Chemistry: From Laboratory to Observations

Ewine F. van Dishoeck et al.

CHEMICAL REVIEWS (2013)

Article Chemistry, Physical

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

Yuri Georgievskii et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Article Chemistry, Physical

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

Julien Bloino et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

Ewa Papajak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Near-threshold H/D exchange in CD3CHO photodissociation

Brianna R. Heazlewood et al.

NATURE CHEMISTRY (2011)

Article Chemistry, Physical

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

Sebastian Kozuch et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Geosciences, Multidisciplinary

Atmospheric transformation of enols: A potential secondary source of carboxylic acids in the urban troposphere

Alex T. Archibald et al.

GEOPHYSICAL RESEARCH LETTERS (2007)

Article Chemistry, Physical

General orbital invariant MP2-F12 theory

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Review Chemistry, Multidisciplinary

Modeling the kinetics of bimolecular reactions

Antonio Fernandez-Ramos et al.

CHEMICAL REVIEWS (2006)

Article Astronomy & Astrophysics

Microwave detection of interstellar vinyl alcohol, CH2=CHOH

BE Turner et al.

ASTROPHYSICAL JOURNAL (2001)