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TUNNELCHEM SIGNED

Atom-Tunneling in Chemistry

Total Cost €

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EC-Contrib. €

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Partnership

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Project "TUNNELCHEM" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITAET STUTTGART 

Organization address
address: KEPLERSTRASSE 7
city: STUTTGART
postcode: 70174
website: www.uni-stuttgart.de

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 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.

# participants  country  role  EC contrib. [€] 
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
List of publications.
2019 Christopher N. Shingledecker, Sonia Álvarez-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 Álvarez-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 Álvarez-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 Álvarez-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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