Atom-Tunneling in Chemistry

Project Information

TUNNELCHEM

Grant agreement ID: 646717

DOI 10.3030/646717

Project closed

EC signature date 23 March 2015

Start date 1 July 2015

End date 30 June 2020

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 1 986 750,00

EU contribution € 1 986 750,00

Coordinated by

UNIVERSITY OF STUTTGART
Germany

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (35)

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
Publisher: Blackwell Publishing Inc.
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
Publisher: Royal Society of Chemistry
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
Publisher: American Institute of Physics
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
Publisher: Springer Nature
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
Publisher: The Institute of Physics (IOP)
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
Publisher: Kluwer Academic Publishers
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
Publisher: IOP Publishing
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
Publisher: American Chemical Society
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
Publisher: American Institute of Physics
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
Publisher: American Institute of Physics
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
Publisher: American Institute of Physics
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
Publisher: Royal Society of Chemistry
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
Publisher: American Chemical Society
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
Publisher: American Chemical Society
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
Publisher: IOP Publishing
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
Publisher: John Wiley & Sons Inc.
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
Publisher: American Chemical Society
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
Publisher: Royal Society of Chemistry
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
Publisher: John Wiley & Sons Ltd.
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
Publisher: Royal Society of Chemistry
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
Publisher: Royal Society of Chemistry
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
Publisher: Springer Verlag
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
Publisher: Springer Verlag
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
Publisher: Blackwell Publishing Inc.
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
Publisher: University of Chicago Press
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
Publisher: Springer Verlag
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
Publisher: American Chemical Society
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
Publisher: American Institute of Physics
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
Publisher: Springer Verlag
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
Publisher: John Wiley & Sons Inc.
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
Publisher: American Chemical Society
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
Publisher: Blackwell Publishing Inc.
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
Publisher: American Chemical Society
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
Publisher: American Chemical Society
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
Publisher: Blackwell Publishing Inc.
DOI: 10.1093/mnras/sty2620