Schröder M - Search Results

1

State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak.

Larsson HR, Schröder M, Beckmann R, Brieuc F, Schran C, Marx D, Vendrell O. Larsson HR, et al. Among authors: schroder m. Chem Sci. 2022 Aug 30;13(37):11119-11125. doi: 10.1039/d2sc03189b. eCollection 2022 Sep 28. Chem Sci. 2022. PMID: 36320484 Free PMC article.

2

The coupling of the hydrated proton to its first solvation shell.

Schröder M, Gatti F, Lauvergnat D, Meyer HD, Vendrell O. Schröder M, et al. Nat Commun. 2022 Oct 18;13(1):6170. doi: 10.1038/s41467-022-33650-w. Nat Commun. 2022. PMID: 36257946 Free PMC article.

3

Compact sum-of-products form of the molecular electronic Hamiltonian based on canonical polyadic decomposition.

Sasmal S, Schröder M, Vendrell O. Sasmal S, et al. Among authors: schroder m. J Chem Phys. 2024 Feb 14;160(6):064109. doi: 10.1063/5.0192012. J Chem Phys. 2024. PMID: 38345112

4

Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods.

Schröder M, Meyer HD. Schröder M, et al. J Chem Phys. 2017 Aug 14;147(6):064105. doi: 10.1063/1.4991851. J Chem Phys. 2017. PMID: 28810787

5

Transforming high-dimensional potential energy surfaces into a canonical polyadic decomposition using Monte Carlo methods.

Schröder M. Schröder M. J Chem Phys. 2020 Jan 14;152(2):024108. doi: 10.1063/1.5140085. J Chem Phys. 2020. PMID: 31941296

Calculations on the 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form are presented and compared to the results obtained in a previous work [M. Schroder and H.-D. Meyer, J. Chem. Phys. 147, 064105 (2017)], where a sum-of-products …

Calculations on the 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form are presented and compared to the …

6

High-Dimensional Quantum Dynamics Study on Excitation-Specific Surface Scattering Including Lattice Effects of a Five-Atom Surface Cell.

Meng Q, Schröder M, Meyer HD. Meng Q, et al. Among authors: schroder m. J Chem Theory Comput. 2021 May 11;17(5):2702-2713. doi: 10.1021/acs.jctc.1c00241. Epub 2021 Apr 27. J Chem Theory Comput. 2021. PMID: 33904716

7

Quantum and classical molecular dynamics for H atom scattering from graphene.

Shi L, Schröder M, Meyer HD, Peláez D, Wodtke AM, Golibrzuch K, Schönemann AM, Kandratsenka A, Gatti F. Shi L, et al. Among authors: schroder m. J Chem Phys. 2023 Nov 21;159(19):194102. doi: 10.1063/5.0176655. J Chem Phys. 2023. PMID: 37965999

8

Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach.

Schröder M, Gatti F, Meyer HD. Schröder M, et al. J Chem Phys. 2011 Jun 21;134(23):234307. doi: 10.1063/1.3600343. J Chem Phys. 2011. PMID: 21702556

9

Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method.

Schröder M, Meyer HD. Schröder M, et al. J Chem Phys. 2014 Jul 21;141(3):034116. doi: 10.1063/1.4890116. J Chem Phys. 2014. PMID: 25053310

10

Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics.

Han S, Schröder M, Gatti F, Meyer HD, Lauvergnat D, Yarkony DR, Guo H. Han S, et al. Among authors: schroder m. J Chem Theory Comput. 2022 Aug 9;18(8):4627-4638. doi: 10.1021/acs.jctc.2c00370. Epub 2022 Jul 15. J Chem Theory Comput. 2022. PMID: 35839299

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