TUNNELCHEM SIGNED
Atom-Tunneling in Chemistry
Total Cost €
0EC-Contrib. €
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Project "TUNNELCHEM" data sheet
The following table provides information about the project.
| Coordinator |
UNIVERSITAET STUTTGART
Organization address contact info |
| Coordinator Country | Germany [DE] |
| Project website | https://www.itheoc.uni-stuttgart.de/research/kaestner/research/tunnelchem/ |
| Total cost | 1˙986˙750 € |
| EC max contribution | 1˙986˙750 € (100%) |
| Programme |
1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC)) |
| Code Call | ERC-2014-CoG |
| Funding Scheme | ERC-COG |
| Starting year | 2015 |
| Duration (year-month-day) | from 2015-07-01 to 2020-06-30 |
Partnership
Take a look of project's partnership.
| # | ||||
|---|---|---|---|---|
| 1 | UNIVERSITAET STUTTGART | DE (STUTTGART) | coordinator | 1˙986˙750.00 |
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Project objective
Quantum mechanical tunneling of atoms is emerging as an ubiquitous phenomenon in chemistry. Every chemical reaction that includes a hydrogen transfer can be expected to be influenced by tunneling at room temperature. While simulations can monitor tunneling directly, experimental approaches can only detect the consequences. Theoretical investigations, as planned in TUNNELCHEM, have to keep up in order to aid the rational interpretation. We build on significant algorithmic breakthroughs recently achieved in the applicant's group, which allow accurate predictions of tunneling rates in larger systems than previously possible. These possibilities are to be exploited, which requires a big, combined project that can afford high-risk components.
In TUNNELCHEM, we will investigate aspects of tunneling in several different areas of chemistry: biochemistry, astrochemistry, catalysis and algorithmic development. The investigation of tunneling contributions to enzymatic reactions will allow to plan modifications which increase the selectivity and efficiency. Several astrochemical processes can only be understood if their tunneling contributions are properly accounted for. Accurate tunneling rates will significantly improve the predictive power of models of the interstellar medium. Many processes in homogenous and heterogenous catalysis involve tunneling. A fundamental understanding of the principles involved allows for the design of improved catalysts. Further development of methods and algorithms in accordance with the demands of the applications is required. TUNNELCHEM will shift the present paradigm from descriptive investigations to a rational design of catalysts enabled by a mechanistic understanding of atom tunneling processes.
Only such a combined effort may allow us to understand the principles of tunneling in chemistry and to develop concepts to exploit the tunnel effect for optimizing reactivity and selectivity of chemical reactions in biochemistry and catalysis.
Publications
| year | authors and title | journal | last update |
|---|---|---|---|
| 2019 |
Christopher N. Shingledecker, Sonia Ãlvarez-Barcia, Viktoria H. Korn, Johannes Kästner The Case of H 2 C 3 O Isomers, Revisited: Solving the Mystery of the Missing Propadienone published pages: 80, ISSN: 0004-637X, DOI: 10.3847/1538-4357/ab1d4a |
The Astrophysical Journal 878/2 | 2020-02-13 |
| 2019 |
April M. Cooper, Johannes Kästner Low-Temperature Kinetic Isotope Effects in CH 3 OH + H → CH 2 OH + H 2 Shed Light on the Deuteration of Methanol in Space published pages: 9061-9068, ISSN: 1089-5639, DOI: 10.1021/acs.jpca.9b07013 |
The Journal of Physical Chemistry A 123/42 | 2020-02-13 |
| 2018 |
Alexander Denzel, Johannes Kästner Gaussian Process Regression for Transition State Search published pages: 5777-5786, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00708 |
Journal of Chemical Theory and Computation 14/11 | 2020-02-13 |
| 2019 |
Thanja Lamberts, Max N. Markmeyer, Florian J. Kolb, Johannes Kästner Formation of Acetaldehyde on CO-Rich Ices published pages: 958-963, ISSN: 2472-3452, DOI: 10.1021/acsearthspacechem.9b00029 |
ACS Earth and Space Chemistry 3/6 | 2020-02-13 |
| 2019 |
Jan Meisner, Philipp P. Hallmen, Johannes Kästner, Guntram Rauhut Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr) published pages: 84306, ISSN: 0021-9606, DOI: 10.1063/1.5084100 |
The Journal of Chemical Physics 150/8 | 2020-02-13 |
| 2018 |
Germán Molpeceres, Albert Rimola, Cecilia Ceccarelli, Johannes Kästner, Piero Ugliengo, Belén Maté Silicate-mediated interstellar water formation: a theoretical study published pages: 5389-5400, ISSN: 0035-8711, DOI: 10.1093/mnras/sty3024 |
Monthly Notices of the Royal Astronomical Society 482/4 | 2020-02-13 |
| 2018 |
V. Zaverkin, T. Lamberts, M. N. Markmeyer, J. Kästner Tunnelling dominates the reactions of hydrogen atoms with unsaturated alcohols and aldehydes in the dense medium published pages: A25, ISSN: 0004-6361, DOI: 10.1051/0004-6361/201833346 |
Astronomy & Astrophysics 617 | 2020-02-13 |
| 2019 |
J. Meisner, I. Kamp, W.-F. Thi, J. Kästner The role of atom tunneling in gas-phase reactions in planet-forming disks published pages: A45, ISSN: 0004-6361, DOI: 10.1051/0004-6361/201834974 |
Astronomy & Astrophysics 627 | 2020-02-13 |
| 2018 |
Max N Markmeyer, Thanja Lamberts, Jan Meisner, Johannes Kästner HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid published pages: 293-300, ISSN: 0035-8711, DOI: 10.1093/mnras/sty2620 |
Monthly Notices of the Royal Astronomical Society 482/1 | 2020-02-13 |
| 2018 |
Andreas Löhle, Johannes Kästner Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble published pages: 5489-5498, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00565 |
Journal of Chemical Theory and Computation 14/11 | 2020-02-13 |
| 2018 |
S Ãlvarez-Barcia, P Russ, J Kästner, T Lamberts Hydrogen transfer reactions of interstellar complex organic molecules published pages: 2007-2015, ISSN: 0035-8711, DOI: 10.1093/mnras/sty1478 |
Monthly Notices of the Royal Astronomical Society 479/2 | 2020-02-13 |
| 2019 |
Sean R. McConnell, Johannes Kästner Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates published pages: 866-874, ISSN: 0192-8651, DOI: 10.1002/jcc.25770 |
Journal of Computational Chemistry 40/7 | 2020-02-13 |
| 2018 |
T. Lamberts From interstellar carbon monosulfide to methyl mercaptan: paths of least resistance published pages: L2, ISSN: 0004-6361, DOI: 10.1051/0004-6361/201832830 |
Astronomy & Astrophysics 615 | 2020-02-13 |
| 2018 |
Jan Meisner, Johannes Kästner Dual-Level Approach to Instanton Theory published pages: 1865-1872, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00068 |
Journal of Chemical Theory and Computation 14/4 | 2019-05-30 |
| 2017 |
Thanja Lamberts, Johannes Kästner Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction published pages: 43, ISSN: 1538-4357, DOI: 10.3847/1538-4357/aa8311 |
The Astrophysical Journal 846/1 | 2019-05-30 |
| 2017 |
Sean R. McConnell, Andreas Löhle, Johannes Kästner Rate constants from instanton theory via a microcanonical approach published pages: 74105, ISSN: 0021-9606, DOI: 10.1063/1.4976129 |
The Journal of Chemical Physics 146/7 | 2019-05-30 |
| 2016 |
Lei Song, Johannes Kästner Formation of the prebiotic molecule NH 2 CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations published pages: 29278-29285, ISSN: 1463-9076, DOI: 10.1039/C6CP05727F |
Phys. Chem. Chem. Phys. 18/42 | 2019-05-30 |
| 2017 |
Sean McConnell, Johannes Kästner Instanton rate constant calculations close to and above the crossover temperature published pages: 2570-2580, ISSN: 0192-8651, DOI: 10.1002/jcc.24914 |
Journal of Computational Chemistry 38/30 | 2019-05-30 |
| 2017 |
Jan Meisner, Thanja Lamberts, Johannes Kästner Atom Tunneling in the Water Formation Reaction H 2 + OH → H 2 O + H on an Ice Surface published pages: 399-410, ISSN: 2472-3452, DOI: 10.1021/acsearthspacechem.7b00052 |
ACS Earth and Space Chemistry 1/7 | 2019-05-30 |
| 2016 |
Sonia Ãlvarez-Barcia, Marie-Sophie Russ, Jan Meisner, Johannes Kästner Atom tunnelling in the reaction NH 3 + + H 2 → NH 4 + + H and its astrochemical relevance published pages: 69-80, ISSN: 1359-6640, DOI: 10.1039/C6FD00096G |
Faraday Discuss. 195 | 2019-05-30 |
| 2017 |
Jan Meisner, Max N. Markmeyer, Matthias U. Bohner, Johannes Kästner Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory published pages: 23085-23094, ISSN: 1463-9076, DOI: 10.1039/C7CP03722H |
Physical Chemistry Chemical Physics 19/34 | 2019-05-30 |
| 2017 |
H. M. Cuppen, C. Walsh, T. Lamberts, D. Semenov, R. T. Garrod, E. M. Penteado, S. Ioppolo Grain Surface Models and Data for Astrochemistry published pages: 1-58, ISSN: 0038-6308, DOI: 10.1007/s11214-016-0319-3 |
Space Science Reviews 212/1-2 | 2019-05-30 |
| 2018 |
April M. Cooper, Philipp P. Hallmen, Johannes Kästner Potential energy surface interpolation with neural networks for instanton rate calculations published pages: 94106, ISSN: 0021-9606, DOI: 10.1063/1.5015950 |
The Journal of Chemical Physics 148/9 | 2019-05-30 |
| 2017 |
Sonia Ãlvarez-Barcia, Johannes Kästner Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations published pages: 5347-5354, ISSN: 1520-6106, DOI: 10.1021/acs.jpcb.7b03477 |
The Journal of Physical Chemistry B 121/21 | 2019-05-30 |
| 2016 |
Jan Meisner, Johannes Kästner Atom Tunneling in Chemistry published pages: 5400-5413, ISSN: 1433-7851, DOI: 10.1002/anie.201511028 |
Angewandte Chemie International Edition 55/18 | 2019-05-30 |
| 2016 |
Thanja Lamberts, Pradipta Kumar Samanta, Andreas Köhn, Johannes Kästner Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H 2 O 2 → H 2 O + OH published pages: 33021-33030, ISSN: 1463-9076, DOI: 10.1039/C6CP06457D |
Phys. Chem. Chem. Phys. 18/48 | 2019-05-30 |
| 2017 |
T. Lamberts, G. Fedoseev, J. Kästner, S. Ioppolo, H. Linnartz Importance of tunneling in H-abstraction reactions by OH radicals. The case of CH4 + OH studied through isotope-substituted analogs published pages: A132, ISSN: 0004-6361, DOI: 10.1051/0004-6361/201629845 |
Astronomy & Astrophysics 599 | 2019-05-30 |
| 2018 |
Alexander Denzel, Johannes Kästner Gaussian process regression for geometry optimization published pages: 94114, ISSN: 0021-9606, DOI: 10.1063/1.5017103 |
The Journal of Chemical Physics 148/9 | 2019-05-30 |
| 2017 |
Lei Song, Johannes Kästner Tunneling Rate Constants for H 2 CO+H on Amorphous Solid Water Surfaces published pages: 118, ISSN: 1538-4357, DOI: 10.3847/1538-4357/aa943e |
The Astrophysical Journal 850/2 | 2019-05-30 |
| 2017 |
Thanja Lamberts, Johannes Kästner Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H 2 S → H 2 + HS in the Interstellar Medium published pages: 9736-9741, ISSN: 1089-5639, DOI: 10.1021/acs.jpca.7b10296 |
The Journal of Physical Chemistry A 121/51 | 2019-05-30 |
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