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Absorption spectra of xanthines in aqueous solution: a computational study.

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Transient resonant Auger-Meitner spectra of photoexcited thymine.

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Efficient implementation of isotropic cubic response functions for two-photon absorption cross sections within the self-...

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Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions

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Investigation of electronic energy transfer in a BODIPY-decorated calix[4]arene

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Modeling UV–Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe

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The Role of Spike Protein Mutations in the Infectious Power of SARS-COV-2 Variants: A Molecular Interaction Perspective

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Annual Workshops

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Intercalation in DNA

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How to stay out of trouble in RIXS calculationswithin equation-of-motion coupled-clusterdamped response theory? Safe hit...

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Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems.

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Real-time propagation

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ADC (damped) response functions

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Research training courses completed

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Outreach – Schools

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Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

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Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polariz...

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Methods for Raman/ROA spectroscopies

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Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

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A molecular twist on hydrophobicity

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Methods for OPA spectra of solvated systems

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Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Line...

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Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

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eT 1.0: An open source electronic structure program with emphasis on coupled clusterand multilevel methods

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An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

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Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construc...

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Outreach – General public

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Photovoltaic devices

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Real-time propagation implemetation

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Absorption spectra of xanthines in aqueous solution: a computational study.

Transient resonant Auger-Meitner spectra of photoexcited thymine.

Setup webpage/facebook/Youtube channel

Efficient implementation of isotropic cubic response functions for two-photon absorption cross sections within the self-...

Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions

Investigation of electronic energy transfer in a BODIPY-decorated calix[4]arene

Modeling UV–Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe

The Role of Spike Protein Mutations in the Infectious Power of SARS-COV-2 Variants: A Molecular Interaction Perspective

Annual Workshops

Intercalation in DNA

How to stay out of trouble in RIXS calculationswithin equation-of-motion coupled-clusterdamped response theory? Safe hit...

Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems.

Real-time propagation

ADC (damped) response functions

Research training courses completed

Outreach – Schools

Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polariz...

Methods for Raman/ROA spectroscopies

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

A molecular twist on hydrophobicity

Methods for OPA spectra of solvated systems

Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Line...

Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

eT 1.0: An open source electronic structure program with emphasis on coupled clusterand multilevel methods

An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construc...

Outreach – General public

Photovoltaic devices

Real-time propagation implemetation