Ralph Welsch

Ralph Welsch

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Ralph Welsch

Ralph Welsch

Publications by authors named "Ralph Welsch"

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Kinetic isotope effects in the water forming reaction H/D + OH from rigorous close-coupling quantum dynamics simulations.

Authors:
Ralph Welsch

Phys Chem Chem Phys 2019 Jul 1. Epub 2019 Jul 1.

Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany. and The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, 22761 Hamburg, Germany.

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http://dx.doi.org/10.1039/c9cp02323bDOI Listing
July 2019

Probing photodissociation dynamics using ring polymer molecular dynamics.

J Chem Phys 2019 Mar;150(11):114105

Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany.

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http://dx.doi.org/10.1063/1.5086218DOI Listing
March 2019

Simulated XUV photoelectron spectra of THz-pumped liquid water.

J Chem Phys 2019 Jan;150(4):044505

Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany.

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http://dx.doi.org/10.1063/1.5054272DOI Listing
January 2019

Low-Temperature Thermal Rate Constants for the Water Formation Reaction H +OH from Rigorous Quantum Dynamics Calculations.

Authors:
Ralph Welsch

Angew Chem Int Ed Engl 2018 Oct 11;57(40):13150-13153. Epub 2018 Sep 11.

Center for Free-Electron Laser Science, DESY, Notkestraße 85, 22607, Hamburg, Germany.

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http://dx.doi.org/10.1002/anie.201807666DOI Listing
October 2018

Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water.

J Phys Chem A 2018 Jun 1;122(23):5211-5222. Epub 2018 Jun 1.

Center for Free-Electron Laser Science , DESY , Notkestraße 85 , D-22607 Hamburg , Germany.

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http://pubs.acs.org/doi/10.1021/acs.jpca.8b00828
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http://dx.doi.org/10.1021/acs.jpca.8b00828DOI Listing
June 2018

Rigorous close-coupling quantum dynamics calculation of thermal rate constants for the water formation reaction of H + OH on a high-level PES.

Authors:
Ralph Welsch

J Chem Phys 2018 May;148(20):204304

Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany.

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http://dx.doi.org/10.1063/1.5033358DOI Listing
May 2018

Control of Nuclear Dynamics through Conical Intersections and Electronic Coherences.

Phys Rev Lett 2018 Mar;120(12):123001

Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany.

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https://link.aps.org/doi/10.1103/PhysRevLett.120.123001
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http://dx.doi.org/10.1103/PhysRevLett.120.123001DOI Listing
March 2018

Challenges in XUV Photochemistry Simulations: A Case Study on Ultrafast Fragmentation Dynamics of the Benzene Radical Cation.

J Phys Chem A 2018 Feb 18;122(4):1004-1010. Epub 2018 Jan 18.

Center for Free-Electron Laser Science, DESY , Notkestrasse 85, 22607 Hamburg, Germany.

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http://dx.doi.org/10.1021/acs.jpca.7b11543DOI Listing
February 2018

2D THz-THz-Raman Photon-Echo Spectroscopy of Molecular Vibrations in Liquid Bromoform.

J Phys Chem Lett 2017 Sep 13;8(18):4640-4644. Epub 2017 Sep 13.

Division of Chemistry & Chemical Engineering, California Institute of Technology , Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/acs.jpclett.7b02106DOI Listing
September 2017

Non-equilibrium dynamics from RPMD and CMD.

J Chem Phys 2016 Nov;145(20):204118

Division of Chemistry and Chemical Engineering, California Institute of Technology,1200 E. California Blvd., Pasadena, California 91125, USA.

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http://dx.doi.org/10.1063/1.4967958DOI Listing
November 2016

Molecular Seesaw: How Increased Hydrogen Bonding Can Hinder Excited-State Proton Transfer.

J Phys Chem Lett 2016 Sep 31;7(18):3616-20. Epub 2016 Aug 31.

Division of Chemistry and Chemical Engineering, California Institute of Technology , 1200 East California Blvd., Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/acs.jpclett.6b01391DOI Listing
September 2016

Coherent two-dimensional terahertz-terahertz-Raman spectroscopy.

Proc Natl Acad Sci U S A 2016 06 6;113(25):6857-61. Epub 2016 Jun 6.

Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, CA 91125; Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125

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http://dx.doi.org/10.1073/pnas.1605631113DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4922159PMC
June 2016

Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.

J Chem Phys 2015 Feb;142(6):064309

Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, D-33615 Bielefeld, Germany.

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http://dx.doi.org/10.1063/1.4906825DOI Listing
February 2015

Loss of Memory in H + CH4 → H2 + CH3 State-to-State Reactive Scattering.

J Phys Chem Lett 2015 Feb 8;6(3):338-42. Epub 2015 Jan 8.

Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstrasse 25, D-33615 Bielefeld, Germany.

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http://dx.doi.org/10.1021/jz502525pDOI Listing
February 2015

The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction.

J Chem Phys 2014 Nov;141(17):174313

Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, D-33615 Bielefeld, Germany.

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http://dx.doi.org/10.1063/1.4900735DOI Listing
November 2014

Communication: Ro-vibrational control of chemical reactivity in H+CH₄→ H₂+CH₃: full-dimensional quantum dynamics calculations and a sudden model.

J Chem Phys 2014 Aug;141(5):051102

Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, D-33615 Bielefeld, Germany.

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http://dx.doi.org/10.1063/1.4891917DOI Listing
August 2014

Correlation functions for fully or partially state-resolved reactive scattering calculations.

J Chem Phys 2014 Jun;140(24):244113

Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, D-33615 Bielefeld, Germany.

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http://dx.doi.org/10.1063/1.4884716DOI Listing
June 2014

Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.

J Chem Phys 2013 Apr;138(16):164118

Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Bielefeld, Germany.

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http://dx.doi.org/10.1063/1.4802059DOI Listing
April 2013

Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials.

J Chem Phys 2012 Dec;137(24):244106

Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, D-33615 Bielefeld, Germany.

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http://dx.doi.org/10.1063/1.4772585DOI Listing
December 2012

State-to-state reaction probabilities within the quantum transition state framework.

J Chem Phys 2012 Feb;136(6):064117

Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, D-33615 Bielefeld, Germany.

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http://dx.doi.org/10.1063/1.3684631DOI Listing
February 2012

A new method to generate spin-orbit coupled potential energy surfaces: effective relativistic coupling by asymptotic representation.

J Chem Phys 2012 Jan;136(3):034103

Theoretische Chemie, Universität Bielefeld, Postfach 100131, D-33501 Bielefeld, Germany.

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http://aip.scitation.org/doi/10.1063/1.3675846
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http://dx.doi.org/10.1063/1.3675846DOI Listing
January 2012