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Atom-Tunneling in Chemistry

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Publications

Revisiting the reactivity between HCO and CH3 on interstellar grain surfaces

Author(s): J Enrique-Romero, S Álvarez-Barcia, F J Kolb, A Rimola, C Ceccarelli, N Balucani, J Meisner, P Ugliengo, T Lamberts, J Kästner
Published in: Monthly Notices of the Royal Astronomical Society, Issue 493/2, 2020, Page(s) 2523-2527, ISSN 0035-8711
DOI: 10.1093/mnras/staa484

Adsorption of H 2 on amorphous solid water studied with molecular dynamics simulations

Author(s): Germán Molpeceres, Johannes Kästner
Published in: Physical Chemistry Chemical Physics, Issue 22/14, 2020, Page(s) 7552-7563, ISSN 1463-9076
DOI: 10.1039/D0CP00250J

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

Author(s): D. Qasim, M. J. A. Witlox, G. Fedoseev, K.-J. Chuang, T. Banu, S. A. Krasnokutski, S. Ioppolo, J. Kästner, E. F. van Dishoeck, H. Linnartz
Published in: Review of Scientific Instruments, Issue 91/5, 2020, Page(s) 054501, ISSN 0034-6748
DOI: 10.1063/5.0003692

Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide

Author(s): April M. Cooper, Johannes Kästner, Alexander Urban, Nongnuch Artrith
Published in: npj Computational Materials, Issue 6/1, 2020, ISSN 2057-3960
DOI: 10.1038/s41524-020-0323-8

Isomers in Interstellar Environments. I. The Case of Z- and E-cyanomethanimine

Author(s): Christopher N. Shingledecker, Germán Molpeceres, Víctor M. Rivilla, Liton Majumdar, Johannes Kästner
Published in: The Astrophysical Journal, Issue 897/2, 2020, Page(s) 158, ISSN 1538-4357
DOI: 10.3847/1538-4357/ab94b5

Grain Surface Models and Data for Astrochemistry

Author(s): H. M. Cuppen, C. Walsh, T. Lamberts, D. Semenov, R. T. Garrod, E. M. Penteado, S. Ioppolo
Published in: Space Science Reviews, Issue 212/1-2, 2017, Page(s) 1-58, ISSN 0038-6308
DOI: 10.1007/s11214-016-0319-3

Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction

Author(s): Thanja Lamberts, Johannes Kästner
Published in: The Astrophysical Journal, Issue 846/1, 2017, Page(s) 43, ISSN 1538-4357
DOI: 10.3847/1538-4357/aa8311

Atom Tunneling in the Water Formation Reaction H 2 + OH → H 2 O + H on an Ice Surface

Author(s): Jan Meisner, Thanja Lamberts, Johannes Kästner
Published in: ACS Earth and Space Chemistry, Issue 1/7, 2017, Page(s) 399-410, ISSN 2472-3452
DOI: 10.1021/acsearthspacechem.7b00052

Gaussian process regression for geometry optimization

Author(s): Alexander Denzel, Johannes Kästner
Published in: The Journal of Chemical Physics, Issue 148/9, 2018, Page(s) 094114, ISSN 0021-9606
DOI: 10.1063/1.5017103

Rate constants from instanton theory via a microcanonical approach

Author(s): Sean R. McConnell, Andreas Löhle, Johannes Kästner
Published in: The Journal of Chemical Physics, Issue 146/7, 2017, Page(s) 074105, ISSN 0021-9606
DOI: 10.1063/1.4976129

Potential energy surface interpolation with neural networks for instanton rate calculations

Author(s): April M. Cooper, Philipp P. Hallmen, Johannes Kästner
Published in: The Journal of Chemical Physics, Issue 148/9, 2018, Page(s) 094106, ISSN 0021-9606
DOI: 10.1063/1.5015950

Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory

Author(s): Jan Meisner, Max N. Markmeyer, Matthias U. Bohner, Johannes Kästner
Published in: Physical Chemistry Chemical Physics, Issue 19/34, 2017, Page(s) 23085-23094, ISSN 1463-9076
DOI: 10.1039/C7CP03722H

Dual-Level Approach to Instanton Theory

Author(s): Jan Meisner, Johannes Kästner
Published in: Journal of Chemical Theory and Computation, Issue 14/4, 2018, Page(s) 1865-1872, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b00068

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H 2 S → H 2 + HS in the Interstellar Medium

Author(s): Thanja Lamberts, Johannes Kästner
Published in: The Journal of Physical Chemistry A, Issue 121/51, 2017, Page(s) 9736-9741, ISSN 1089-5639
DOI: 10.1021/acs.jpca.7b10296

Tunneling Rate Constants for H 2 CO+H on Amorphous Solid Water Surfaces

Author(s): Lei Song, Johannes Kästner
Published in: The Astrophysical Journal, Issue 850/2, 2017, Page(s) 118, ISSN 1538-4357
DOI: 10.3847/1538-4357/aa943e

Instanton rate constant calculations close to and above the crossover temperature

Author(s): Sean McConnell, Johannes Kästner
Published in: Journal of Computational Chemistry, Issue 38/30, 2017, Page(s) 2570-2580, ISSN 0192-8651
DOI: 10.1002/jcc.24914

Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations

Author(s): Sonia Álvarez-Barcia, Johannes Kästner
Published in: The Journal of Physical Chemistry B, Issue 121/21, 2017, Page(s) 5347-5354, ISSN 1520-6106
DOI: 10.1021/acs.jpcb.7b03477

Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H 2 O 2 → H 2 O + OH

Author(s): Thanja Lamberts, Pradipta Kumar Samanta, Andreas Köhn, Johannes Kästner
Published in: Phys. Chem. Chem. Phys., Issue 18/48, 2016, Page(s) 33021-33030, ISSN 1463-9076
DOI: 10.1039/C6CP06457D

Atom Tunneling in Chemistry

Author(s): Jan Meisner, Johannes Kästner
Published in: Angewandte Chemie International Edition, Issue 55/18, 2016, Page(s) 5400-5413, ISSN 1433-7851
DOI: 10.1002/anie.201511028

Formation of the prebiotic molecule NH 2 CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations

Author(s): Lei Song, Johannes Kästner
Published in: Phys. Chem. Chem. Phys., Issue 18/42, 2016, Page(s) 29278-29285, ISSN 1463-9076
DOI: 10.1039/C6CP05727F

Atom tunnelling in the reaction NH 3 + + H 2 → NH 4 + + H and its astrochemical relevance

Author(s): Sonia Álvarez-Barcia, Marie-Sophie Russ, Jan Meisner, Johannes Kästner
Published in: Faraday Discuss., Issue 195, 2016, Page(s) 69-80, ISSN 1359-6640
DOI: 10.1039/C6FD00096G

Importance of tunneling in H-abstraction reactions by OH radicals. The case of CH4 + OH studied through isotope-substituted analogs

Author(s): T. Lamberts, G. Fedoseev, J. Kästner, S. Ioppolo, H. Linnartz
Published in: Astronomy & Astrophysics, Issue 599, 2017, Page(s) A132, ISSN 0004-6361
DOI: 10.1051/0004-6361/201629845

From interstellar carbon monosulfide to methyl mercaptan: paths of least resistance

Author(s): T. Lamberts
Published in: Astronomy & Astrophysics, Issue 615, 2018, Page(s) L2, ISSN 0004-6361
DOI: 10.1051/0004-6361/201832830

Hydrogen transfer reactions of interstellar complex organic molecules

Author(s): S Álvarez-Barcia, P Russ, J Kästner, T Lamberts
Published in: Monthly Notices of the Royal Astronomical Society, Issue 479/2, 2018, Page(s) 2007-2015, ISSN 0035-8711
DOI: 10.1093/mnras/sty1478

The Case of H 2 C 3 O Isomers, Revisited: Solving the Mystery of the Missing Propadienone

Author(s): Christopher N. Shingledecker, Sonia Álvarez-Barcia, Viktoria H. Korn, Johannes Kästner
Published in: The Astrophysical Journal, Issue 878/2, 2019, Page(s) 80, ISSN 0004-637X
DOI: 10.3847/1538-4357/ab1d4a

Tunnelling dominates the reactions of hydrogen atoms with unsaturated alcohols and aldehydes in the dense medium

Author(s): V. Zaverkin, T. Lamberts, M. N. Markmeyer, J. Kästner
Published in: Astronomy & Astrophysics, Issue 617, 2018, Page(s) A25, ISSN 0004-6361
DOI: 10.1051/0004-6361/201833346

Formation of Acetaldehyde on CO-Rich Ices

Author(s): Thanja Lamberts, Max N. Markmeyer, Florian J. Kolb, Johannes Kästner
Published in: ACS Earth and Space Chemistry, Issue 3/6, 2019, Page(s) 958-963, ISSN 2472-3452
DOI: 10.1021/acsearthspacechem.9b00029

Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr)

Author(s): Jan Meisner, Philipp P. Hallmen, Johannes Kästner, Guntram Rauhut
Published in: The Journal of Chemical Physics, Issue 150/8, 2019, Page(s) 084306, ISSN 0021-9606
DOI: 10.1063/1.5084100

The role of atom tunneling in gas-phase reactions in planet-forming disks

Author(s): J. Meisner, I. Kamp, W.-F. Thi, J. Kästner
Published in: Astronomy & Astrophysics, Issue 627, 2019, Page(s) A45, ISSN 0004-6361
DOI: 10.1051/0004-6361/201834974

Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates

Author(s): Sean R. McConnell, Johannes Kästner
Published in: Journal of Computational Chemistry, Issue 40/7, 2019, Page(s) 866-874, ISSN 0192-8651
DOI: 10.1002/jcc.25770

Low-Temperature Kinetic Isotope Effects in CH 3 OH + H → CH 2 OH + H 2 Shed Light on the Deuteration of Methanol in Space

Author(s): April M. Cooper, Johannes Kästner
Published in: The Journal of Physical Chemistry A, Issue 123/42, 2019, Page(s) 9061-9068, ISSN 1089-5639
DOI: 10.1021/acs.jpca.9b07013

Silicate-mediated interstellar water formation: a theoretical study

Author(s): Germán Molpeceres, Albert Rimola, Cecilia Ceccarelli, Johannes Kästner, Piero Ugliengo, Belén Maté
Published in: Monthly Notices of the Royal Astronomical Society, Issue 482/4, 2018, Page(s) 5389-5400, ISSN 0035-8711
DOI: 10.1093/mnras/sty3024

Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble

Author(s): Andreas Löhle, Johannes Kästner
Published in: Journal of Chemical Theory and Computation, Issue 14/11, 2018, Page(s) 5489-5498, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b00565

Gaussian Process Regression for Transition State Search

Author(s): Alexander Denzel, Johannes Kästner
Published in: Journal of Chemical Theory and Computation, Issue 14/11, 2018, Page(s) 5777-5786, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b00708

HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid

Author(s): Max N Markmeyer, Thanja Lamberts, Jan Meisner, Johannes Kästner
Published in: Monthly Notices of the Royal Astronomical Society, Issue 482/1, 2018, Page(s) 293-300, ISSN 0035-8711
DOI: 10.1093/mnras/sty2620