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Asmus Ougaard Dohn - Sérfræðingur

Asmus Ougaard Dohn

–

Verkfræði- og náttúruvísindasvið

Asmus Ougaard Dohn

Sérfræðingur

Aðsetur
VR-3 / V03-216
Tölvupóstur
asod [hjá] hi.is

Starfseining
Eðlisvísindastofnun, Efnafræðistofa

ORCID vefsíða
https://orcid.org/0000-0002-5172-7168
Rannsóknagátt – Asmus Ougaard Dohn
Í vinnslu út haustmisseri 2023

Útgefið efni

2023

Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizerChemical Science
Finite-size Effects on the Calculation of X-ray Scattering from Molecular Dynamics Simulations
Publisher’s Note: “Tracking structural solvent reorganization and recombination dynamics following e− photoabstraction from aqueous I− with femtosecond x-ray spectroscopy and scattering” [J. Chem. Phys. 157, 224201 (2022)]The Journal of Chemical Physics
Solvent-Dependent Structural Dynamics in the Ultrafast Photodissociation Reaction of Triiodide Observed with Time-Resolved X-ray Solution ScatteringJournal of the American Chemical Society
Redshifted and thermally bistable one-way quantitative hemithioindigo-derived photoswitches enabled by isomer-specific excited state intramolecular proton transferChemical Communications

2022

Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects
Polarizable force field for acetonitrile based on the single-center multipole expansion
Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole ExpansionThe Journal of Physical Chemistry B
Development of a polarizable force field for acetonitrile based on a single-center multipole expansion
Simulating the solvation structure of low- and high-spin [Fe(bpy)3]2+: long-range dispersion and many-body effectsPhysical Chemistry Chemical Physics
Tracking structural solvent reorganization and recombination dynamics following e− photoabstraction from aqueous I− with femtosecond X-ray spectroscopy andscatteringThe Journal of Chemical Physics
Polarizable force field for acetonitrile based on the single-center multipole expansion

2021

Elastic Collision Based Dynamic Partitioning Scheme for Hybrid SimulationsJournal of Chemical Theory and Computation

2020

Dopamine-Decorated TiO2 Nanoparticles in Water: A QM/MM vs an MM DescriptionJournal of Chemical Theory and Computation
Multiscale electrostatic embedding simulations for modeling structure and dynamics of molecules in solution: A tutorial reviewInternational Journal of Quantum Chemistry
On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizerPhysical Chemistry Chemical Physics

2019

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water
Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopyChemical Science
Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water
Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer
Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer
Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters and Liquid WaterJournal of Chemical Theory and Computation
Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum MoleculePhysical Review Letters
Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer
Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on DimerJournal of Chemical Theory and Computation

2018

Anisotropy enhanced X-ray scattering from solvated transition metal complexesJournal of Synchrotron Radiation
Solution Structure and Ultrafast Vibrational Relaxation of the PtPOP Complex Revealed by ΔSCF-QM/MM Direct Dynamics SimulationsThe Journal of Physical Chemistry C
Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO₂ NanoparticlesMolecules

2017

Ultrafast X-ray absorption study of longitudinal–transverse phonon coupling in electrolyte aqueous solutionPhys. Chem. Chem. Phys.
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum ComplexJournal of Chemical Theory and Computation
Solvent-Controlled Chemoselectivity in the Photolytic Release of Hydroxamic Acids and Carboxamides from Solid SupportOrganic Letters

2016

Butterfly Deformation Modes in a Photoexcited Pyrazolate-Bridged Pt Complex Measured by Time-Resolved X-Ray Scattering in SolutionThe Journal of Physical Chemistry A
Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated[Co(terpy)2]2+Physical Review Letters
Atomistic characterization of the active-site solvation dynamics of a model photocatalystNature Communications
Observing Solvation Dynamics with Simultaneous Femtosecond X-ray Emission Spectroscopy and X-ray ScatteringThe Journal of Physical Chemistry B
Electron Transfer and Solvent-Mediated Electronic Localization in Molecular PhotocatalysisInorganic Chemistry

2015

Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+The Journal of Physical Chemistry C
Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses.Nature communications
On the calculation of x-ray scattering signals from pairwise radial distribution functionsJournal of Physics B: Atomic, Molecular and Optical Physics

2014

Direct dynamics studies of a binuclear metal complex in solution: The interplay between vibrational relaxation, coherence, and solvent effectsJournal of Physical Chemistry Letters

2013

Toward highlighting the ultrafast electron transfer dynamics at the optically dark sites of photocatalystsJournal of Physical Chemistry Letters

2012

Guest-host interactions investigated by time-resolved X-ray spectroscopies and scattering at MHz rates: Solvation dynamics and photoinduced spin transition in aqueous Fe(bipy)32+Journal of Physical Chemistry A

2011

Bond Shortening (1.4 Å) in the Singlet and Triplet Excited States of [Ir 2 (dimen) 4 ] 2+ in Solution Determined by Time-Resolved X-ray ScatteringInorganic Chemistry

2010

Stages in molecular beam epitaxy growth of GaAs nanowires studied by x-ray diffractionNanotechnology

2009

High-resolution three-dimensional reciprocal-space mapping of InAs nanowiresJournal of Applied Crystallography