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Rational Design of Phe‐BODIPY Amino Acids as Fluorogenic Building Blocks for Peptide‐Based Detection of Urinary Tract Candida Infections

Angewandte Chemie International Edition, 2022-04, Vol.61 (17), p.e202117218-n/a

International ed. in English, 2022

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Rationales Design von Phe‐BODIPY‐Aminosäuren als fluorogene Bausteine für den peptidbasierten Nachweis von Candida‐Infektionen im Harntrakt

Angewandte Chemie, 2022-04, Vol.134 (17), p.n/a

2022

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Coupled electron-nuclear dynamics: charge migration and charge transfer initiated near a conical intersection

The Journal of chemical physics, 2013-07, Vol.139 (4), p.044110-044110

2013

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Nonequilibrium Fermi golden rule for electronic transitions through conical intersections

The Journal of chemical physics, 2011-12, Vol.135 (23), p.234106-234106-14

2011

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Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion

The Journal of chemical physics, 2015-03, Vol.142 (9), p.094105-094105

2015

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N-confused porphyrin tautomers: lessons from density functional theory

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (7), p.5290-5297

2015

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Choosing RASSCF orbital active spaces for multiple electronic states

Computational and theoretical chemistry, 2014-07, Vol.1040-1041 (SI), p.14-19

2014

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A global picture of the S1/S0 conical intersection seam of benzene

Chemical physics, 2010-11, Vol.377 (1-3), p.60-65

2010

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A fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazine

Physical chemistry chemical physics : PCCP, 2024-08, Vol.26 (34), p.22572-22581

2024

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Coupling Molecular Systems with Plasmonic Nanocavities: A Quantum Dynamics Approach

The journal of physical chemistry letters, 2023-12, Vol.14 (50), p.11367-11375

2023

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Time-Dependent Resonant Inelastic X‑ray Scattering of Pyrazine at the Nitrogen K‑Edge: A Quantum Dynamics Approach

Journal of chemical theory and computation, 2024-03, Vol.20 (5), p.2167-2180

2024

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Rationales Design von Phe-BODIPY-Aminosäuren als fluorogene Bausteine für den peptidbasierten Nachweis von Candida -Infektionen im Harntrakt

Angewandte Chemie, 2022-04, Vol.134 (17), p.e202117218-e202117218

2022

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Optimal Mode Combination in the Multiconfiguration Time-Dependent Hartree Method through Multivariate Statistics: Factor Analysis and Hierarchical Clustering

Journal of chemical theory and computation, 2023-02, Vol.19 (4), p.1144-1156

2023

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Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions

The Journal of chemical physics, 2020-12, Vol.153 (23), p.234114-234114

2020

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Rationales Design von Phe‐BODIPY‐Aminosäuren als fluorogene Bausteine für den peptidbasierten Nachweis von Candida‐Infektionen im Harntrakt

Angewandte Chemie, 2022-02, Vol.134 (17)

2022

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Femtosecond x-ray absorption spectroscopy of pyrazine at the nitrogen K-edge: on the validity of the Lorentzian limit

Journal of physics. B, Atomic, molecular, and optical physics, 2021-12, Vol.54 (24), p.244003

2021

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The second-order Ehrenfest method A practical CASSCF approach to coupled electron-nuclear dynamics

Theoretical chemistry accounts, 2014-07, Vol.133 (7)

2014

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A curve-crossing model to rationalize and optimize diarylethene dyads

Chemical science (Cambridge), 2015-10, Vol.6 (10), p.5695-5702

2015

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Towards a systematic convergence of Multi-Layer (ML) Multi-Configuration Time-Dependent Hartree nuclear wavefunctions: The ML-spawning algorithm

Chemical physics, 2017-01, Vol.482, p.113-123

2017

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Multidimensional Quantum Mechanical Modeling of Electron Transfer and Electronic Coherence in Plant Cryptochromes: The Role of Initial Bath Conditions

The journal of physical chemistry. B, 2018-01, Vol.122 (1), p.126-136

2018

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Electronic Control of Initial Nuclear Dynamics Adjacent to a Conical Intersection

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5165-5172

2015

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N-confused porphyrin tautomers: lessons from density functional theoryElectronic supplementary information (ESI) available: (i) Bond angles; (ii) delta density plots; (iii) additional vibronic spectra; (iv) optimized geometries; and (v) vibrational modes' movies. See DOI: 10.1039/c4cp05158k

2015-02

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New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes

Physical chemistry chemical physics : PCCP, 2014-09, Vol.16 (34), p.18463-18471

2014

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Towards converging non-adiabatic direct dynamics calculations using frozen-width variational gaussian product basis functions

The Journal of chemical physics, 2012-12, Vol.137 (22), p.22A548-22A548

2012

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A curve-crossing model to rationalize and optimize diarylethene dyadsElectronic supplementary information (ESI) available: Analytic expression for the energies of Fig. 3, complete table of tilt values for the hetero-dyads, orbital considerations for selected systems. See DOI: 10.1039/c5sc01960e

2015-09

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Rational Design of Phe‐BODIPY Amino Acids as Fluorogenic Building Blocks for Peptide‐Based Detection of Urinary Tract Candida Infections

Rationales Design von Phe‐BODIPY‐Aminosäuren als fluorogene Bausteine für den peptidbasierten Nachweis von Candida‐Infektionen im Harntrakt

Coupled electron-nuclear dynamics: charge migration and charge transfer initiated near a conical intersection

Nonequilibrium Fermi golden rule for electronic transitions through conical intersections

Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion

N-confused porphyrin tautomers: lessons from density functional theory

Choosing RASSCF orbital active spaces for multiple electronic states

A global picture of the S1/S0 conical intersection seam of benzene

A fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazine

Coupling Molecular Systems with Plasmonic Nanocavities: A Quantum Dynamics Approach

Time-Dependent Resonant Inelastic X‑ray Scattering of Pyrazine at the Nitrogen K‑Edge: A Quantum Dynamics Approach

Rationales Design von Phe-BODIPY-Aminosäuren als fluorogene Bausteine für den peptidbasierten Nachweis von Candida -Infektionen im Harntrakt

Optimal Mode Combination in the Multiconfiguration Time-Dependent Hartree Method through Multivariate Statistics: Factor Analysis and Hierarchical Clustering

Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions

Rationales Design von Phe‐BODIPY‐Aminosäuren als fluorogene Bausteine für den peptidbasierten Nachweis von Candida‐Infektionen im Harntrakt

Femtosecond x-ray absorption spectroscopy of pyrazine at the nitrogen K-edge: on the validity of the Lorentzian limit

The second-order Ehrenfest method A practical CASSCF approach to coupled electron-nuclear dynamics

A curve-crossing model to rationalize and optimize diarylethene dyads

Towards a systematic convergence of Multi-Layer (ML) Multi-Configuration Time-Dependent Hartree nuclear wavefunctions: The ML-spawning algorithm

Multidimensional Quantum Mechanical Modeling of Electron Transfer and Electronic Coherence in Plant Cryptochromes: The Role of Initial Bath Conditions

Electronic Control of Initial Nuclear Dynamics Adjacent to a Conical Intersection

N-confused porphyrin tautomers: lessons from density functional theoryElectronic supplementary information (ESI) available: (i) Bond angles; (ii) delta density plots; (iii) additional vibronic spectra; (iv) optimized geometries; and (v) vibrational modes' movies. See DOI: 10.1039/c4cp05158k

New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes

Towards converging non-adiabatic direct dynamics calculations using frozen-width variational gaussian product basis functions

A curve-crossing model to rationalize and optimize diarylethene dyadsElectronic supplementary information (ESI) available: Analytic expression for the energies of Fig. 3, complete table of tilt values for the hetero-dyads, orbital considerations for selected systems. See DOI: 10.1039/c5sc01960e

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