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List of works by Klaus B Møller

Anisotropy enhanced X-ray scattering from solvated transition metal complexes

scientific article published on 13 February 2018

Atomistic characterization of the active-site solvation dynamics of a model photocatalyst

scientific article

Between ethylene and polyenes--the non-adiabatic dynamics of cis-dienes

scientific article published on 01 January 2012

Butterfly Deformation Modes in a Photoexcited Pyrazolate-Bridged Pt Complex Measured by Time-Resolved X-Ray Scattering in Solution

scientific article published on 27 August 2016

Characterizing the Solvated Structure of Photoexcited [Os(terpy)₂](2+) with X-ray Transient Absorption Spectroscopy and DFT Calculations

scientific article published on 19 February 2016

Coherent motion reveals non-ergodic nature of internal conversion between excited states

scientific article published on 25 January 2012

Comment on "Theoretical investigation of perylene dimers and excimers and their signatures in X-ray diffraction".

scientific article

Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)2](2.)

scientific article

Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects

article

Displaced squeezed number states: Position space representation, inner product, and some applications

scientific article published on 01 December 1996

Effect of tert-Butyl Functionalization on the Photoexcited Decay of a Fe(II)-N-Heterocyclic Carbene Complex

article published in 2016

Electron Transfer and Solvent-Mediated Electronic Localization in Molecular Photocatalysis.

scientific article published on 4 October 2016

Electronic Coherence in Ultrafast X-Ray Scattering from Molecular Wave Packets

scientific article published on 01 February 2019

Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods

scientific article published on 01 February 2019

Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Co(terpy)_{2}]^{2+}. ⬇️

scientific article published on 30 June 2016

Filming the birth of molecules and accompanying solvent rearrangement

scientific article published on 15 February 2013

Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy

scientific article published on 22 April 2019

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

scientific article published on 30 October 2017

Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations

scientific article published on 09 May 2014

Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy

scientific article published on 31 October 2019

How To Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations

article

Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy

article

Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy: A Theoretical Study

article

Initial Dynamics of The Norrish Type I Reaction in Acetone: Probing Wave Packet Motion ⬇️

scientific article published on January 13, 2011

Interpretation of the ultrafast photoinduced processes in pentacene thin films.

scientific article published in March 2010

Isotope effects in the photofragmentation of symmetric molecules: the branching ratio of OD/OH in water

scientific article published on 01 May 2005

Mechanism of Photoinduced Dihydroazulene Ring-Opening Reaction

scientific article published on 02 July 2019

Observing Solvation Dynamics with Simultaneous Femtosecond X-ray Emission Spectroscopy and X-ray Scattering

scientific article published on 08 February 2016

On the calculation of x-ray scattering signals from pairwise radial distribution functions

On the coupling between molecular diffusion and solvation shell exchange

scientific article published on 01 March 2005

On the theory of time-resolved X-ray diffraction

scientific article published on 06 December 2007

Perspective: Preservation of coherence in photophysical processes

scientific article published on 01 November 2018

Probing spin-vibronic dynamics using femtosecond X-ray spectroscopy

scientific article

Pulling the levers of photophysics: how structure controls the rate of energy dissipation.

scientific article published on 16 January 2013

Real-Time Probing of Structural Dynamics by Interaction between Chromophores ⬇️

scientific article published on October 13, 2011

Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamics

scientific article published on 01 September 2019

Solvent-Controlled Chemoselectivity in the Photolytic Release of Hydroxamic Acids and Carboxamides from Solid Support

scientific article published in June 2017

Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones

scientific article published on 01 December 2012

The non-ergodic nature of internal conversion

scientific article published on 27 December 2013

Theoretical investigation of perylene dimers and excimers and their signatures in X-ray diffraction.

scientific article published on 8 August 2008

Theory of ultrafast x-ray scattering by molecules in the gas phase

scientific article published on 01 November 2019

Time-resolved X-ray scattering by electronic wave packets: analytic solutions to the hydrogen atom

scientific article published on 19 June 2017

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

scientific article published on 01 September 2019

Toward Highlighting the Ultrafast Electron Transfer Dynamics at the Optically Dark Sites of Photocatalysts

scientific article published on 28 May 2013

Ultrafast Vibrational Population Dynamics of Water and Related Systems: A Theoretical Perspective

scientific article published on 01 April 2004

Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum Molecule

scientific article published on 01 February 2019

Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solution

scientific article published on 9 October 2017

Ultrafast librational relaxation of H2O in liquid water

scientific article

Ultrafast structural dynamics of photo-reactions observed by time-resolved x-ray cross-correlation analysis

scientific article published on 13 March 2019

Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

scientific article published on 31 January 2020

Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

scientific article

Wave packet simulation of nonadiabatic dynamics in highly excited 1,3-dibromopropane.

scientific article published on 27 September 2008

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