Possible Roles of Transition Metal Cations in the Formation of Interstellar Benzene via Catalytic Acetylene Cyclotrimerization

Periodic trends in the hydration energies and critical sizes of alkaline earth and transition metal dication water complexes

(2023) Fan Yang et al.   MASS SPECTROMETRY REVIEWS

Possible Role of Metal-Ions in the Chemistry of Prochirality and the Origin of Chirality in the Interstellar Medium

(2023) Sorakayala Thripati et al.   ACS Earth and Space Chemistry

The importance of nuclear dynamics in reaction mechanisms of acetylene cyclotrimerization catalyzed by Fe+-compounds

(2023) Tatsuhiro Murakami et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Gas-phase Chemistry in the Interstellar Medium: The Role of Laboratory Astrochemistry

(2022) Cristina Puzzarini   Frontiers in Astronomy and Space Sciences

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

Icy Grain Mantle Surface Astrochemistry of MgNC: The Emergence of Metal Ion Catalysis Studied via Model Ice Cluster Calculations

(2022) David E. Woon   JOURNAL OF PHYSICAL CHEMISTRY A

Modelling of the scandium abundance evolution in AmFm stars

(2022) A. Hui-Bon-Hoa et al.   ASTRONOMY & ASTROPHYSICS

Coordination and Spin States in Fe+(C2H2)n Complexes Studied with Selected-Ion Infrared Spectroscopy

(2022) Antonio D. Brathwaite et al.   Journal of Physical Chemistry A

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

(2022) Tatsuhiro Murakami et al.   MOLECULES

Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

(2020) Qianli Ma et al.   Journal of Chemical Theory and Computation

Infrared Spectroscopy of Zn(Acetylene)n+ Complexes: Ligand Activation and Nascent Polymerization

(2020) Joshua H. Marks et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Coordination and Solvation in Gas-Phase Ag+(C2H2)n Complexes Studied with Selected-Ion Infrared Spectroscopy

(2020) Antonio D. Brathwaite et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Spin Uncoupling in Chemisorbed OCCO and CO2: Two High-Energy Intermediates in Catalytic CO2 Reduction

(2018) Svante Hedström et al.   Journal of Physical Chemistry C

Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2

(2018) Christine Krause et al.   Journal of Chemical Theory and Computation

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

Infrared Spectroscopy of Au(Acetylene)n + Complexes in the Gas Phase

(2017) Timothy B. Ward et al.   TOPICS IN CATALYSIS

Does Fe2+ in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

(2016) J. Navarro-Ruiz et al.   CHEMICAL COMMUNICATIONS

Laboratory astrochemistry: catalytic conversion of acetylene to polycyclic aromatic hydrocarbons over SiC grains

(2016) T. Q. Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2016) Marco Fioroni   Computational and Theoretical Chemistry

Cation−π and CH−π Interactions in the Coordination and Solvation of Cu+(acetylene)n Complexes

(2015) Antonio D. Brathwaite et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermally accessible triplet state of π-nucleophiles does exist. Evidence from first principles study of ethylene interaction with copper species

(2015) Sergey V. Bondarchuk et al.   RSC Advances

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

Pure rotational spectra of TiO and TiO2in VY Canis Majoris

(2013) T. Kamiński et al.   ASTRONOMY & ASTROPHYSICS

Surface Processes on Interstellar Amorphous Solid Water: Adsorption, Diffusion, Tunneling Reactions, and Nuclear-Spin Conversion

(2013) Tetsuya Hama et al.   CHEMICAL REVIEWS

Analytical energy gradients for second-order multireference perturbation theory using density fitting

(2013) Werner Győrffy et al.   JOURNAL OF CHEMICAL PHYSICS

The molecular universe

(2013) A. G. G. M. Tielens   REVIEWS OF MODERN PHYSICS

The Curious Case of the Hydrated Proton

(2011) Chris Knight et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Gas phase atomic metals in the circumstellar envelope of IRC+10216

(2010) N. Mauron et al.   ASTRONOMY & ASTROPHYSICS

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

(2010) Seppo Mattila et al.   ASTROPHYSICAL JOURNAL

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