List of works - Jógvan Magnus Haugaard Olsen

A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile.

scientific article published on 19 January 2018

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

scientific article published on 12 March 2012

A polarizable embedding DFT study of one-photon absorption in fluorescent proteins.

scientific article published in April 2013

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

scientific article published on 01 April 2015

Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe

scientific article

An averaged polarizable potential for multiscale modeling in phospholipid membranes.

scientific article published on 3 February 2017

Analysis of computational models for an accurate study of electronic excitations in GFP.

scientific article published on 10 December 2014

Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

scientific article published on 19 December 2016

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

scientific article published on 14 March 2016

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

scientific article published on 25 February 2020

Binding free energy based structural dynamics analysis of HIV-1 RT RNase H-inhibitor complexes

scientific article published on November 2014

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

scientific article published on 17 October 2019

Computational Approach for Studying Optical Properties of DNA Systems in Solution

scientific article published on 14 September 2016

Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants.

scientific article published on 15 April 2013

Convergence of environment polarization effects in multiscale modeling of excitation energies

Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy".

scientific article published on 23 June 2015

Correction: Analysis of computational models for an accurate study of electronic excitations in GFP.

scientific article published on 15 December 2015

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

scientific article published on 08 January 2020

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

scientific article published on 01 June 2020

Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

scientific article published on 01 March 2014

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

scientific article published on 05 May 2021

Embedding beyond electrostatics-The role of wave function confinement.

scientific article

Excited states in large molecular systems through polarizable embedding.

scientific article published on 15 July 2016

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

scientific article published on 25 September 2019

Frontiers in Multiscale Modelling of Photoreceptor Proteins

scientific article published on 28 December 2020

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

scientific article published on 19 May 2021

Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?

scientific article published on 17 July 2018

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry.

scientific article published on 6 May 2019

Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach.

scientific article

Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution

scientific article published on 01 June 2017

Molecular Basis of CLC Antiporter Inhibition by Fluoride

scientific article published on 09 April 2020

Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

scientific article published on 01 January 2015

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

scientific article published on 16 November 2012

Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

scientific article published on 17 May 2016

Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential.

scientific article

Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems.

scientific article

Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model.

scientific article published on 22 June 2017

Parallelization of the polarizable embedding scheme for higher-order response functions

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics

scientific article published on 06 February 2013

Photodissociation of OCS: deviations between theory and experiment, and the importance of higher order correlation effects

scientific article published on 01 November 2014

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

Polarizable density embedding: a new QM/QM/MM-based computational strategy

scientific article published on 2 February 2015

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

scientific article published on March 2015

Quantifying electron transfer reactions in biological systems: what interactions play the major role?

scientific article

Relativistic Polarizable Embedding

scientific article published on 11 May 2017

Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

scientific article published on 01 June 2011

Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study

scientific article published on January 2010

The DIRAC code for relativistic molecular calculations

scientific article published on 01 May 2020

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

The Polarizable Density Embedding Coupled Cluster Method

scientific article published on 14 February 2018

The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein

scientific article published on 3 November 2017

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

scientific article published on 14 December 2021

List of works by Jógvan Magnus Haugaard Olsen

A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile.

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

A polarizable embedding DFT study of one-photon absorption in fluorescent proteins.

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe

An averaged polarizable potential for multiscale modeling in phospholipid membranes.

Analysis of computational models for an accurate study of electronic excitations in GFP.

Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

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

Binding free energy based structural dynamics analysis of HIV-1 RT RNase H-inhibitor complexes

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

Computational Approach for Studying Optical Properties of DNA Systems in Solution

Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants.

Convergence of environment polarization effects in multiscale modeling of excitation energies

Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy".

Correction: Analysis of computational models for an accurate study of electronic excitations in GFP.

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

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

Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

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

Embedding beyond electrostatics-The role of wave function confinement.

Excited states in large molecular systems through polarizable embedding.

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Frontiers in Multiscale Modelling of Photoreceptor Proteins

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry.

Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach.

Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution

Molecular Basis of CLC Antiporter Inhibition by Fluoride

Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

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

Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential.

Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems.

Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model.

Parallelization of the polarizable embedding scheme for higher-order response functions

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics

Photodissociation of OCS: deviations between theory and experiment, and the importance of higher order correlation effects

Polarizable Density Embedding for Large Biomolecular Systems

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

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

Polarizable density embedding: a new QM/QM/MM-based computational strategy

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

Quantifying electron transfer reactions in biological systems: what interactions play the major role?

Relativistic Polarizable Embedding

Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study

The DIRAC code for relativistic molecular calculations

The Dalton quantum chemistry program system

The Polarizable Density Embedding Coupled Cluster Method

The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC