Atom-Tunneling in Chemistry

Pubblicazioni

Revisiting the reactivity between HCO and CH3 on interstellar grain surfaces

Autori: J Enrique-Romero, S Álvarez-Barcia, F J Kolb, A Rimola, C Ceccarelli, N Balucani, J Meisner, P Ugliengo, T Lamberts, J Kästner
Pubblicato in: Monthly Notices of the Royal Astronomical Society, Numero 493/2, 2020, Pagina/e 2523-2527, ISSN 0035-8711
Editore: Blackwell Publishing Inc.
DOI: 10.1093/mnras/staa484

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

Autori: Germán Molpeceres, Johannes Kästner
Pubblicato in: Physical Chemistry Chemical Physics, Numero 22/14, 2020, Pagina/e 7552-7563, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/D0CP00250J

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

Autori: 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
Pubblicato in: Review of Scientific Instruments, Numero 91/5, 2020, Pagina/e 054501, ISSN 0034-6748
Editore: 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

Autori: April M. Cooper, Johannes Kästner, Alexander Urban, Nongnuch Artrith
Pubblicato in: npj Computational Materials, Numero 6/1, 2020, ISSN 2057-3960
Editore: Springer Nature
DOI: 10.1038/s41524-020-0323-8

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

Autori: Christopher N. Shingledecker, Germán Molpeceres, Víctor M. Rivilla, Liton Majumdar, Johannes Kästner
Pubblicato in: The Astrophysical Journal, Numero 897/2, 2020, Pagina/e 158, ISSN 1538-4357
Editore: The Institute of Physics (IOP)
DOI: 10.3847/1538-4357/ab94b5

Grain Surface Models and Data for Astrochemistry

Autori: H. M. Cuppen, C. Walsh, T. Lamberts, D. Semenov, R. T. Garrod, E. M. Penteado, S. Ioppolo
Pubblicato in: Space Science Reviews, Numero 212/1-2, 2017, Pagina/e 1-58, ISSN 0038-6308
Editore: 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

Autori: Thanja Lamberts, Johannes Kästner
Pubblicato in: The Astrophysical Journal, Numero 846/1, 2017, Pagina/e 43, ISSN 1538-4357
Editore: 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

Autori: Jan Meisner, Thanja Lamberts, Johannes Kästner
Pubblicato in: ACS Earth and Space Chemistry, Numero 1/7, 2017, Pagina/e 399-410, ISSN 2472-3452
Editore: American Chemical Society
DOI: 10.1021/acsearthspacechem.7b00052

Gaussian process regression for geometry optimization

Autori: Alexander Denzel, Johannes Kästner
Pubblicato in: The Journal of Chemical Physics, Numero 148/9, 2018, Pagina/e 094114, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5017103

Rate constants from instanton theory via a microcanonical approach

Autori: Sean R. McConnell, Andreas Löhle, Johannes Kästner
Pubblicato in: The Journal of Chemical Physics, Numero 146/7, 2017, Pagina/e 074105, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.4976129

Potential energy surface interpolation with neural networks for instanton rate calculations

Autori: April M. Cooper, Philipp P. Hallmen, Johannes Kästner
Pubblicato in: The Journal of Chemical Physics, Numero 148/9, 2018, Pagina/e 094106, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5015950

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

Autori: Jan Meisner, Max N. Markmeyer, Matthias U. Bohner, Johannes Kästner
Pubblicato in: Physical Chemistry Chemical Physics, Numero 19/34, 2017, Pagina/e 23085-23094, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/C7CP03722H

Dual-Level Approach to Instanton Theory

Autori: Jan Meisner, Johannes Kästner
Pubblicato in: Journal of Chemical Theory and Computation, Numero 14/4, 2018, Pagina/e 1865-1872, ISSN 1549-9618
Editore: 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

Autori: Thanja Lamberts, Johannes Kästner
Pubblicato in: The Journal of Physical Chemistry A, Numero 121/51, 2017, Pagina/e 9736-9741, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.7b10296

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

Autori: Lei Song, Johannes Kästner
Pubblicato in: The Astrophysical Journal, Numero 850/2, 2017, Pagina/e 118, ISSN 1538-4357
Editore: IOP Publishing
DOI: 10.3847/1538-4357/aa943e

Instanton rate constant calculations close to and above the crossover temperature

Autori: Sean McConnell, Johannes Kästner
Pubblicato in: Journal of Computational Chemistry, Numero 38/30, 2017, Pagina/e 2570-2580, ISSN 0192-8651
Editore: 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

Autori: Sonia Álvarez-Barcia, Johannes Kästner
Pubblicato in: The Journal of Physical Chemistry B, Numero 121/21, 2017, Pagina/e 5347-5354, ISSN 1520-6106
Editore: 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

Autori: Thanja Lamberts, Pradipta Kumar Samanta, Andreas Köhn, Johannes Kästner
Pubblicato in: Phys. Chem. Chem. Phys., Numero 18/48, 2016, Pagina/e 33021-33030, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/C6CP06457D

Atom Tunneling in Chemistry

Autori: Jan Meisner, Johannes Kästner
Pubblicato in: Angewandte Chemie International Edition, Numero 55/18, 2016, Pagina/e 5400-5413, ISSN 1433-7851
Editore: 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

Autori: Lei Song, Johannes Kästner
Pubblicato in: Phys. Chem. Chem. Phys., Numero 18/42, 2016, Pagina/e 29278-29285, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/C6CP05727F

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

Autori: Sonia Álvarez-Barcia, Marie-Sophie Russ, Jan Meisner, Johannes Kästner
Pubblicato in: Faraday Discuss., Numero 195, 2016, Pagina/e 69-80, ISSN 1359-6640
Editore: 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

Autori: T. Lamberts, G. Fedoseev, J. Kästner, S. Ioppolo, H. Linnartz
Pubblicato in: Astronomy & Astrophysics, Numero 599, 2017, Pagina/e A132, ISSN 0004-6361
Editore: Springer Verlag
DOI: 10.1051/0004-6361/201629845

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

Autori: T. Lamberts
Pubblicato in: Astronomy & Astrophysics, Numero 615, 2018, Pagina/e L2, ISSN 0004-6361
Editore: Springer Verlag
DOI: 10.1051/0004-6361/201832830

Hydrogen transfer reactions of interstellar complex organic molecules

Autori: S Álvarez-Barcia, P Russ, J Kästner, T Lamberts
Pubblicato in: Monthly Notices of the Royal Astronomical Society, Numero 479/2, 2018, Pagina/e 2007-2015, ISSN 0035-8711
Editore: 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

Autori: Christopher N. Shingledecker, Sonia Álvarez-Barcia, Viktoria H. Korn, Johannes Kästner
Pubblicato in: The Astrophysical Journal, Numero 878/2, 2019, Pagina/e 80, ISSN 0004-637X
Editore: 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

Autori: V. Zaverkin, T. Lamberts, M. N. Markmeyer, J. Kästner
Pubblicato in: Astronomy & Astrophysics, Numero 617, 2018, Pagina/e A25, ISSN 0004-6361
Editore: Springer Verlag
DOI: 10.1051/0004-6361/201833346

Formation of Acetaldehyde on CO-Rich Ices

Autori: Thanja Lamberts, Max N. Markmeyer, Florian J. Kolb, Johannes Kästner
Pubblicato in: ACS Earth and Space Chemistry, Numero 3/6, 2019, Pagina/e 958-963, ISSN 2472-3452
Editore: American Chemical Society
DOI: 10.1021/acsearthspacechem.9b00029

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

Autori: Jan Meisner, Philipp P. Hallmen, Johannes Kästner, Guntram Rauhut
Pubblicato in: The Journal of Chemical Physics, Numero 150/8, 2019, Pagina/e 084306, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5084100

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

Autori: J. Meisner, I. Kamp, W.-F. Thi, J. Kästner
Pubblicato in: Astronomy & Astrophysics, Numero 627, 2019, Pagina/e A45, ISSN 0004-6361
Editore: Springer Verlag
DOI: 10.1051/0004-6361/201834974

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

Autori: Sean R. McConnell, Johannes Kästner
Pubblicato in: Journal of Computational Chemistry, Numero 40/7, 2019, Pagina/e 866-874, ISSN 0192-8651
Editore: 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

Autori: April M. Cooper, Johannes Kästner
Pubblicato in: The Journal of Physical Chemistry A, Numero 123/42, 2019, Pagina/e 9061-9068, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.9b07013

Silicate-mediated interstellar water formation: a theoretical study

Autori: Germán Molpeceres, Albert Rimola, Cecilia Ceccarelli, Johannes Kästner, Piero Ugliengo, Belén Maté
Pubblicato in: Monthly Notices of the Royal Astronomical Society, Numero 482/4, 2018, Pagina/e 5389-5400, ISSN 0035-8711
Editore: Blackwell Publishing Inc.
DOI: 10.1093/mnras/sty3024

Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble

Autori: Andreas Löhle, Johannes Kästner
Pubblicato in: Journal of Chemical Theory and Computation, Numero 14/11, 2018, Pagina/e 5489-5498, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b00565

Gaussian Process Regression for Transition State Search

Autori: Alexander Denzel, Johannes Kästner
Pubblicato in: Journal of Chemical Theory and Computation, Numero 14/11, 2018, Pagina/e 5777-5786, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b00708

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

Autori: Max N Markmeyer, Thanja Lamberts, Jan Meisner, Johannes Kästner
Pubblicato in: Monthly Notices of the Royal Astronomical Society, Numero 482/1, 2018, Pagina/e 293-300, ISSN 0035-8711
Editore: Blackwell Publishing Inc.
DOI: 10.1093/mnras/sty2620

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