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List of works by Peter Reinholdt

Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials

scientific article published on 25 February 2020

Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein

scientific article published on 12 September 2019

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

scientific article published on 17 October 2019

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

scientific article published on 30 July 2019

Computational Characterization of Novel Malononitrile Variants of Laurdan with Improved Photophysical Properties for Sensing in Membranes

scientific article published on 19 October 2020

Computational Characterization of a Cholesterol-Based Molecular Rotor in Lipid Membranes

scientific article published on 19 August 2019

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

scientific article published on 08 January 2020

Cubes on a string: a series of linear coordination polymers with cubane-like nodes and dicarboxylate linkers

scientific article published on 20 May 2020

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

scientific article published on 01 June 2020

Direct observation of nystatin binding to the plasma membrane of living cells

scientific article published on 03 December 2020

Discovery of a Potent Adenine-Benzyltriazolo-Pleuromutilin Conjugate with Pronounced Antibacterial Activity against MRSA

scientific article published on 16 December 2020

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

scientific article published on 05 May 2021

Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding

scientific article published on 24 December 2021

Mechanistic Insight into Lipid Binding to Yeast Niemann Pick Type C2 Protein

scientific article published on 03 November 2020

Membrane organization and intracellular transport of a fluorescent analogue of 27-hydroxycholesterol

scientific article published on 30 October 2020

Modeling of Magnetic Circular Dichroism and UV/vis absorption spectra using Fluctuating Charges or Polarizable Embedding within a resonant-convergent response theory formalism

scientific article published on 21 November 2018

Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity

scientific article published on 10 April 2020

Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and <i>Para</i>-nitrophenolate in Water

scientific article published in 2022

One- and two-photon solvatochromism of the fluorescent dye Nile Red and its CF3, F and Br-substituted analogues

scientific article published on 01 September 2020

Polarizable Density Embedding for Large Biomolecular Systems

scientific article published on 01 October 2020

Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling

scientific article published on 27 November 2017

Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems

scientific article published on 22 August 2018

Rational Design of Nile Red Analogs for Sensing in Membranes

scientific article published on 04 December 2019

Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study

scientific article published on 01 July 2019

Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement After Photo-Excitation

scientific article published on 25 June 2020

Substituted 9-Diethylaminobenzo[<i>a</i>]phenoxazin-5-ones (Nile Red Analogues): Synthesis and Photophysical Properties

scientific article published on 28 December 2020

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