Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe+ Attached to Water Ice Clusters: Quantum Chemistry Calculation Study

Two-state reactivity in the acetylene cyclotrimerization reaction catalyzed by a single atomic transition-metal ion: The case for V+ and Fe+

(2022) Toshiyuki Takayanagi   Computational and Theoretical Chemistry

Nuclear Quantum Effects in H2 Adsorption Dynamics on a Small Water Cluster Studied with Ring-Polymer Molecular Dynamics Simulations

(2022) Haruya Suzuki et al.   ACS Earth and Space Chemistry

Triplet-quintet spin-crossover efficiency in β-hydrogen transfer between Fe(C2H5)+ and HFe(C2H4)+

(2022) Tatsuhiro Murakami et al.   Computational and Theoretical Chemistry

Identifying Barrierless Mechanisms for Benzene Formation in the Interstellar Medium Using Permutationally Invariant Reaction Discovery

(2021) Christopher Robertson et al.   Journal of Chemical Theory and Computation

Product Detection of the CH(X2Π) Radical Reaction with Cyclopentadiene: A Novel Route to Benzene

(2021) Kacee L. Caster et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cyclotrimerization of Acetylene on Clusters Con+/Fen+/Nin+(n = 1–16)

(2021) Wen Gan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cyclotrimerization of Acetylene under Thermal Conditions: Gas-Phase Kinetics of V+ and Fe+ + C2H2

(2021) David C. McDonald et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Formation and growth mechanisms of polycyclic aromatic hydrocarbons: A mini-review

(2021) Edina Reizer et al.   CHEMOSPHERE

Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions

(2020) Anna Roglans et al.   CHEMICAL REVIEWS

Theoretical investigation on acetylene cyclotrimerization catalysed by TiO2 and Ti

(2019) Zhe-Peng Deng et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Spin-inversion mechanisms in the reactions of transition metal cations (Sc+ , Ti+ , V+ , Cr+ , Mn+ , Fe+ , Co+ , Ni+ , and Cu+ ) with OCS in the gas phase: A perspective from automated reaction path search calculations

(2019) Taiki Nakatomi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Cyclotrimerization of Acetylene in Gas Phase V+(C2H2)n Complexes: Detection of Intermediates and Products with Infrared Spectroscopy

(2019) Joshua H. Marks et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Analysis of Two-State Reactivity in β-Hydride Elimination Mechanisms of Fe(II)– and Co(II)–Alkyl Complexes Supported by β-Diketiminate Ligand

(2019) Toshiyuki Takayanagi et al.   ORGANOMETALLICS

Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

(2018) Konstantinos D. Vogiatzis et al.   CHEMICAL REVIEWS

Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

(2017) Riccardo Spezia et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Perspective: chemical dynamics simulations of non-statistical reaction dynamics

(2017) Xinyou Ma et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

H2 Formation on Cosmic Grain Siliceous Surfaces Grafted with Fe+ : A Silsesquioxanes-Based Computational Model

(2016) Marco Fioroni et al.   CHEMPHYSCHEM

Astro-organometallics of Fe, Co, Ni: Stability, IR fingerprints and possible locations

(2016) Marco Fioroni   Computational and Theoretical Chemistry

Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

(2015) Gui-Juan Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Astrochemistry of transition metals? The selected cases of [FeN]+, [FeNH]+ and [(CO)2FeN]+: pathways toward CH3NH2 and HNCO

(2014) Marco Fioroni   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalytic Reactions of Acetylene: A Feedstock for the Chemical Industry Revisited

(2013) Ioan-Teodor Trotuş et al.   CHEMICAL REVIEWS

Reactivity and Regioselectivity of Methylacetylene Cyclotrimerization over the Phillips Cr/Silica Catalyst: A DFT Study

(2013) Zhen Liu et al.   ACS Catalysis

DETECTION OF FeCN (X4Δi) IN IRC+10216: A NEW INTERSTELLAR MOLECULE

(2011) L. N. Zack et al.   Astrophysical Journal Letters

Effect of the damping function in dispersion corrected density functional theory

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

ABUNDANCES AND DENSITY STRUCTURE OF THE INNER CIRCUMSTELLAR RING AROUND SN 1987A

(2010) Seppo Mattila et al.   ASTROPHYSICAL JOURNAL

Accurate Predictions of Water Cluster Formation, (H2O)n=2−10

(2010) Robert M. Shields et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cycle formation from acetylene addition on C4H3 radicals

(2010) Xavier Lories et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formation of benzene in the interstellar medium

(2010) B. M. Jones et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Interstellar Polycyclic Aromatic Hydrocarbon Molecules

(2008) A.G.G.M. Tielens   Annual Review of Astronomy and Astrophysics