All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins

Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

(2021) Stefan Grimme et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Investigation of Structural and Spectroscopic Properties of LOV-Based Proteins with Improved Fluorescence

(2021) Felipe Cardoso Ramos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties

(2021) Marc de Wergifosse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Second-Order Nonlinear Optical Properties of an Amphiphilic Dye Embedded in a Lipid Bilayer. A Combined Molecular Dynamics - Quantum Chemistry Study

(2020) Charlotte Bouquiaux et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

(2020) Jakob Seibert et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures

(2020) Sarah Schmitz et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Extended tight‐binding quantum chemistry methods

(2020) Christoph Bannwarth et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects

(2020) Gioia Marrazzini et al.   Journal of Chemical Theory and Computation

Fluorescence-free First Hyperpolarizability Values of Fluorescent Proteins and Channel Rhodopsins

(2020) Evelien De Meulenaere et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties

(2020) Marc de Wergifosse et al.   Journal of Chemical Theory and Computation

Frontiers in Multiscale Modelling of Photoreceptor Proteins

(2020) Maria‐Andrea Mroginski et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra

(2019) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes

(2019) Alexander V. Nemukhin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability

(2018) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins

(2018) Marc de Wergifosse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser

(2018) Przemyslaw Nogly et al.   SCIENCE

PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations

(2017) Gerard Martínez-Rosell et al.   Journal of Chemical Information and Modeling

Fluorescence-Free Spectral Dispersion of the Molecular First Hyperpolarizability of Bacteriorhodopsin

(2017) Yovan de Coene et al.   Journal of Physical Chemistry C

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

(2016) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlinear response time-dependent density functional theory combined with the effective fragment potential method

(2014) Federico Zahariev et al.   JOURNAL OF CHEMICAL PHYSICS

Improving the Second-Order Nonlinear Optical Response of Fluorescent Proteins: The Symmetry Argument

(2013) Evelien De Meulenaere et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural Tuning of the Fluorescent Protein iLOV for Improved Photostability

(2012) John M. Christie et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Reaction Mechanism of Photoinduced Decarboxylation of the Photoactivatable Green Fluorescent Protein: An ONIOM(QM:MM) Study

(2012) Lina Ding et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore

(2012) Nanna H. List et al.   Journal of Physical Chemistry Letters

A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein

(2012) Arnfinn Hykkerud Steindal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Second Harmonic Generation Imaging Microscopy: Applications to Diseases Diagnostics

(2011) Paul Campagnola   ANALYTICAL CHEMISTRY

Dyes for biological second harmonic generation imaging

(2010) James E. Reeve et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Second-order nonlinear optical properties of fluorescent proteins for second-harmonic imaging

(2009) Evelien De Meulenaere et al.   JOURNAL OF MATERIALS CHEMISTRY

Second-Harmonic Generation in GFP-like Proteins

(2008) Inge Asselberghs et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY