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Simulation of exciton spectra in disordered supramolecular polymers: exciton localization in indolenine squaraine hexamers

Physical chemistry chemical physics : PCCP, 2023-12, Vol.26 (1), p.219-229

2023

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Excitation energy transport in DNA modelled by multi-chromophoric field-induced surface hopping

Physical chemistry chemical physics : PCCP, 2020-08, Vol.22 (29), p.16536-16551

2020

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Conformational preferences of modified nucleobases in RNA aptamers and their effect on Förster resonant energy transfer

Physical chemistry chemical physics : PCCP, 2023-12, Vol.26 (1), p.241-248

2023

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(De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (2), p.12136-12148

2022

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Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB studyElectronic supplementary information (ESI) available: Movie demonstrating the time evolution of the transition density for a single trajectory. See DOI: 10.1039/c8cp05240a

2018-10

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Time-resolved photoelectron spectroscopy of 4-(dimethylamino)benzethyne - an experimental and computational study

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (14), p.9837-9845

2023

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Probing ultrafast dynamics during and after passing through conical intersections

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (26), p.1392-1395

2019

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Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide-water by picosecond time-resolved infrared spectroscopy and molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2021-12, Vol.24 (1), p.73-85

2021

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Electronic relaxation of aqueous aminoazobenzenes studied by time-resolved photoelectron spectroscopy and surface hopping TDDFT dynamics calculations

Faraday discussions, 2021-05, Vol.228, p.226-241

2021

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Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water

The Journal of chemical physics, 2011-08, Vol.135 (5), p.054105-054105-10

2011

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Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation

Chemical science (Cambridge), 2020-08, Vol.11 (29), p.7654-7664

2020

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The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimerElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03990e

2017-09

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Deciphering environment effects in peptide bond solvation dynamics by experiment and theoryElectronic supplementary information (ESI) available: Movies of the water migration dynamics, REMPI spectra of FA-W. See DOI: 10.1039/c7cp03992a

2017-08

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Excited state dynamics and time-resolved photoelectron spectroscopy of para-xylyleneElectronic supplementary information (ESI) available. See DOI: 10.1039/c8fd00083b

2018-12

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Disentangling the photochemistry of benzocyclobutenedioneElectronic supplementary information (ESI) available: Chemical synthesis details. Time-dependent state populations and fitting examples at selected probe wavelengths of target analysis on transient UV-Vis data. TDDFT calculated electronic spectra of triplet oxacarbene. Structural illustration on tautomer of oxacarbene B and its ring-opened quinonoid cumulenone. Structural illustration on possible oxacarbene dimers. TDDFT calculated electro

2018-06

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Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates

Physical chemistry chemical physics : PCCP, 2015-03, Vol.17 (1), p.6741-6747

2015

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Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: chemical shifts, geometric structure, and coordination-dependent screening

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (12), p.6651-6661

2019

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Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3−[H2O]n (n = 0-2)

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (9), p.6411-6419

2016

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Silver cluster-biomolecule hybrids: from basics towards sensors

Physical chemistry chemical physics : PCCP, 2012-07, Vol.14 (26), p.9282-929

2012

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Cooperative water oxidation catalysis in a series of trinuclear metallosupramolecular ruthenium macrocyclesElectronic supplementary information (ESI) available: Syntheses of new complexes, NMR-spectroscopy, mass spectrometry, X-ray crystallography, electrochemical measurements and details for all catalytic experiments, as well as a video based on MD simulations to illustrate water oxidation catalysis for MC3. CCDC 1554426 (MC4). For ESI and crystallographic data in CIF or other electronic format

2017-10

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Photodissociation dynamics of propargylene, HCCCHElectronic supplementary information (ESI) available: Electronic energies of propargylene computed by CASSCF, molecular orbitals, cuts of the potential energy along the C-H bond distance, reaction rates, a comparison of P(ET) with a purely statistical model and a Doppler profile recorded at half the excitation laser power. See DOI: 10.1039/c3cp53213e

2014-03

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Electronic coherence within the semiclassical field-induced surface hopping method: strong field quantum control in K2

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (23), p.8299-836

2012

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Vibrationally resolved optical spectra and ultrafast electronic relaxation dynamics of diamantane

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (12), p.871-879

2016

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Single water solvation dynamics in the 4-aminobenzonitrile-water cluster cation revealed by picosecond time-resolved infrared spectroscopy

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (44), p.29969-29977

2015

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Laser pulse trains for controlling excited state dynamics of adenine in water

Physical chemistry chemical physics : PCCP, 2012-04, Vol.14 (14), p.4687-4694

2012

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Simulation of exciton spectra in disordered supramolecular polymers: exciton localization in indolenine squaraine hexamers

Excitation energy transport in DNA modelled by multi-chromophoric field-induced surface hopping

Conformational preferences of modified nucleobases in RNA aptamers and their effect on Förster resonant energy transfer

(De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments

Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB studyElectronic supplementary information (ESI) available: Movie demonstrating the time evolution of the transition density for a single trajectory. See DOI: 10.1039/c8cp05240a

Time-resolved photoelectron spectroscopy of 4-(dimethylamino)benzethyne - an experimental and computational study

Probing ultrafast dynamics during and after passing through conical intersections

Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide-water by picosecond time-resolved infrared spectroscopy and molecular dynamics simulations

Electronic relaxation of aqueous aminoazobenzenes studied by time-resolved photoelectron spectroscopy and surface hopping TDDFT dynamics calculations

Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water

Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation

The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimerElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03990e

Deciphering environment effects in peptide bond solvation dynamics by experiment and theoryElectronic supplementary information (ESI) available: Movies of the water migration dynamics, REMPI spectra of FA-W. See DOI: 10.1039/c7cp03992a

Excited state dynamics and time-resolved photoelectron spectroscopy of para-xylyleneElectronic supplementary information (ESI) available. See DOI: 10.1039/c8fd00083b

Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates

Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: chemical shifts, geometric structure, and coordination-dependent screening

Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3−[H2O]n (n = 0-2)

Silver cluster-biomolecule hybrids: from basics towards sensors

Electronic coherence within the semiclassical field-induced surface hopping method: strong field quantum control in K2

Vibrationally resolved optical spectra and ultrafast electronic relaxation dynamics of diamantane

Single water solvation dynamics in the 4-aminobenzonitrile-water cluster cation revealed by picosecond time-resolved infrared spectroscopy

Laser pulse trains for controlling excited state dynamics of adenine in water

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