Methane Formation in Cold Regions from Carbon Atoms and Molecular Hydrogen

Hydrogenation of Accreting C Atoms and CO Molecules–Simulating Ketene and Acetaldehyde Formation Under Dark and Translucent Cloud Conditions

(2022) Gleb Fedoseev et al.   ASTROPHYSICAL JOURNAL

Molecular Dynamics Simulations of Energy Dissipation on Amorphous Solid Water: Testing the Validity of Equipartition

(2021) Adrien Fredon et al.   ACS Earth and Space Chemistry

Carbon Atom Reactivity with Amorphous Solid Water: H2O-Catalyzed Formation of H2CO

(2021) Germán Molpeceres et al.   Journal of Physical Chemistry Letters

Sensitivity of gas-grain chemical models to surface reaction barriers

(2020) M. Simončič et al.   ASTRONOMY & ASTROPHYSICS

The Molpro quantum chemistry package

(2020) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS

A cryogenic ice setup to simulate carbon atom reactions in interstellar ices

(2020) D. Qasim et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

An experimental study of the surface formation of methane in interstellar molecular clouds

(2020) D. Qasim et al.   Nature Astronomy

Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – I. adsorption and desorption

(2020) Germán Molpeceres et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Simulating the atomic and molecular content of molecular clouds using probability distributions of physical parameters

(2019) Thomas G Bisbas et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Experimental characterization of the energetics of low-temperature surface reactions

(2019) Thomas K. Henning et al.   Nature Astronomy

Formation of interstellar methanol ice prior to the heavy CO freeze-out stage

(2018) D. Qasim et al.   ASTRONOMY & ASTROPHYSICS

Formation of interstellar methanol ice prior to the heavy CO freeze-out stage

(2018) D. Qasim et al.   ASTRONOMY & ASTROPHYSICS

H2 chemistry in interstellar ices: the case of CO ice hydrogenation in UV irradiated CO:H2 ice mixtures

(2018) K.-J. Chuang et al.   ASTRONOMY & ASTROPHYSICS

An atomic carbon source for high temperature molecular beam epitaxy of graphene

(2017) J. D. Albar et al.   Scientific Reports

Importance of tunneling in H-abstraction reactions by OH radicals

(2017) T. Lamberts et al.   ASTRONOMY & ASTROPHYSICS

Atom Tunneling in the Water Formation Reaction H2 + OH → H2O + H on an Ice Surface

(2017) Jan Meisner et al.   ACS Earth and Space Chemistry

Derivation of instanton rate theory from first principles

(2016) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

An Experimental and Theoretical Investigation of the C(1D) + N2 → C(3P) + N2 Quenching Reaction at Low Temperature

(2016) Kevin M. Hickson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations

(2016) Adrian N. Beyer et al.   Journal of Physical Chemistry Letters

Quantum Tunneling Enhancement of the C + H2O and C + D2O Reactions at Low Temperature

(2016) Kevin M. Hickson et al.   Journal of Physical Chemistry Letters

Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH

(2016) Thanja Lamberts et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Observations of the Icy Universe

(2015) A.C. Adwin Boogert et al.   Annual Review of Astronomy and Astrophysics

Water deuteration and ortho-to-para nuclear spin ratio of H2in molecular clouds formed via the accumulation of H I gas

(2015) K. Furuya et al.   ASTRONOMY & ASTROPHYSICS

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system

(2015) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Water deuteration and ortho-to-para nuclear spin ratio of H2in molecular clouds formed via the accumulation of H I gas

(2015) K. Furuya et al.   ASTRONOMY & ASTROPHYSICS

A simple and clean source of low-energy atomic carbon

(2014) S. A. Krasnokutski et al.   APPLIED PHYSICS LETTERS

THREE-DIMENSIONAL, OFF-LATTICE MONTE CARLO KINETICS SIMULATIONS OF INTERSTELLAR GRAIN CHEMISTRY AND ICE STRUCTURE

(2013) Robin T. Garrod   ASTROPHYSICAL JOURNAL

Isotope effects on the photodesorption processes of X2O (X = H,D) and HOD ice

(2013) J. Koning et al.   JOURNAL OF CHEMICAL PHYSICS

Water formation at low temperatures by surface O2 hydrogenation III: Monte Carlo simulation

(2013) Thanja Lamberts et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

SURFRESIDE2: An ultrahigh vacuum system for the investigation of surface reaction routes of interstellar interest

(2013) S. Ioppolo et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

ChemShell-a modular software package for QM/MM simulations

(2013) Sebastian Metz et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A UNIFIED MONTE CARLO TREATMENT OF GAS-GRAIN CHEMISTRY FOR LARGE REACTION NETWORKS. II. A MULTIPHASE GAS-SURFACE-LAYERED BULK MODEL

(2012) A. I. Vasyunin et al.   ASTROPHYSICAL JOURNAL

Adiabatic Quantum Dynamics of CH(X2Π) + H(2S) Reactions on the CH2(X̃3A″) Surface and Role of the Excited Electronic States

(2012) P. Gamallo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature

(2011) Judith B. Rommel et al.   JOURNAL OF CHEMICAL PHYSICS

Capture and dissociation in the complex-forming CH+H2→ CH2+H, CH+H2 reactions

(2011) Miguel González et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Hydrogenation reactions in interstellar CO ice analogues

(2009) G. W. Fuchs et al.   ASTRONOMY & ASTROPHYSICS

Kinetics and mechanisms of the reaction of CH with H2O

(2009) Astrid Bergeat et al.   CHEMICAL PHYSICS LETTERS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The c2dSpitzerSpectroscopic Survey of Ices around Low‐Mass Young Stellar Objects. III. CH4

(2008) Karin I. Öberg et al.   ASTROPHYSICAL JOURNAL

Laboratory Evidence for Efficient Water Formation in Interstellar Ices

(2008) S. Ioppolo et al.   ASTROPHYSICAL JOURNAL

Formation of hydrogen peroxide and water from the reaction of cold hydrogen atoms with solid oxygen at 10K

(2008) N. Miyauchi et al.   CHEMICAL PHYSICS LETTERS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS