Jógvan Magnus Haugaard Olsen
Adjunct Associate Professor, Theoretical and Computational Chemistry, Hylleraas Centre for Quantum Molecular Sciences
Maria-Andrea Mroginski,
Suliman Adam,
Gil S. Amoyal,
Avishai Barnoy,
Ana-Nicoleta Bondar,
Veniamin A. Borin
et al.:
Frontiers in Multiscale Modeling of Photoreceptor Proteins
Karen Oda Hjorth Dundas,
Maarten Beerepoot,
Magnus Ringholm,
Simen Sommerfelt Reine,
Radovan Bast,
Nanna Holmgaard List
et al.:
Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model
Till Kirsch,
Jógvan Magnus Haugaard Olsen,
Viacheslav Bolnykh,
Simone Meloni,
Emiliano Ippoliti,
Ursula Rothlisberger
et al.:
Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC
Peter Reinholdt,
Frederik Kamper Jørgensen,
Jacob Kongsted,
Jógvan Magnus Haugaard Olsen
:
Polarizable Density Embedding for Large Biomolecular Systems
Riccardo Capelli,
Wenping Lyu,
Viacheslav Bolnykh,
Simone Meloni,
Jógvan Magnus Haugaard Olsen,
Ursula Rothlisberger
et al.:
Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study
Peter Reinholdt,
Erik Rosendahl Kjellgren,
Casper Steinmann,
Jógvan Magnus Haugaard Olsen
:
Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments
Alireza Marefat Khah,
Peter Reinholdt,
Jógvan Magnus Haugaard Olsen,
Jacob Kongsted,
Christof Hattig
:
Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials
Maria Rossano-Tapia,
Jógvan Magnus Haugaard Olsen,
Alex Brown
:
Two-Photon Absorption Cross-Sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM
Maria Gabriella Chiariello,
Viacheslav Bolnykh,
Emiliano Ippoliti,
Simone Meloni,
Jógvan Magnus Haugaard Olsen,
Thomas Beck
et al.:
Molecular Basis of CLC Antiporter Inhibition by Fluoride
Journal of the American Chemical Society 2020 DOI
Viacheslav Bolnykh,
Jógvan Magnus Haugaard Olsen,
Simone Meloni,
Martin P Bircher,
Emiliano Ippoliti,
Paolo Carloni
et al.:
MiMiC: Multiscale Modeling in Computational Chemistry
Trond Saue,
Radovan Bast,
Andre Severo Pereira Gomes,
Hans-Jørgen Aa. Jensen,
Luuk Visscher,
Ignacio Agustín Aucar
et al.:
The DIRAC code for relativistic molecular calculations
Jógvan Magnus Haugaard Olsen,
Simen Sommerfelt Reine,
Olav Vahtras,
Erik Kjellgren,
Peter Reinholdt,
Karen O.H Dundas
et al.:
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Casper Steinmann,
Peter Reinholdt,
Morten Steen Nørby,
Jacob Kongsted,
Jógvan Magnus Haugaard Olsen
:
Response properties of embedded molecules through the polarizable embedding model
Jógvan Magnus Haugaard Olsen,
Viacheslav Bolnykh,
Simone Meloni,
Emiliano Ippoliti,
Martin Peter Bircher,
Paolo Carloni
et al.:
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
Maximilian Scheurer,
Peter Reinholdt,
Erik Rosendahl Kjellgren,
Jógvan Magnus Haugaard Olsen,
Andreas Dreuw,
Jacob Kongsted
:
CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
Viacheslav Bolnykh,
Jógvan Magnus Haugaard Olsen,
Simone Meloni,
Martin Peter Bircher,
Emiliano Ippoliti,
Paolo Carloni
et al.:
Extreme Scalability of DFT-based QM/MM MD Simulations Using MiMiC
Maximilian Scheurer,
Michael Herbst,
Peter Reinholdt,
Jogvan Magnus Haugaard Olsen,
Andreas Dreuw,
Jacob Kongsted
:
Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems
Journal of Chemical Theory and Computation 2018 DOI
Erik Rosendahl Kjellgren,
Jogvan Magnus Haugaard Olsen,
Jacob Kongsted
:
Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?
Journal of Chemical Theory and Computation 2018 DOI
Jonas Vester,
David Carrasco-Busturia,
Kenneth Ruud,
Magnus Ringholm,
Jógvan Magnus Haugaard Olsen
:
Benchmarks and Workflow for Fragment-based Polarizable Embedding (PE): Calculations of Harmonic IR and Raman Spectra
2022
Jógvan Magnus Haugaard Olsen
:
Development of Multiscale Methods for Computational Biomolecular Spectroscopy
2019
Jógvan Magnus Haugaard Olsen
:
Development of Multiscale Methods for Computational Biomolecular Spectroscopy
2019
Jógvan Magnus Haugaard Olsen
:
Development of Multiscale Methods for Computational Biomolecular Spectroscopy
2019
Peter Reinholdt,
Frederik Jørgensen,
Jacob Kongsted,
Jógvan Magnus Haugaard Olsen
:
Polarizable Density Embedding in Protein Environments using Molecular Fractionation with Conjugate Caps
2019
Jógvan Magnus Haugaard Olsen
:
Parallel Scalability of DFT-based QM/MM MD Simulations using the MiMiC Framework
2019
Jógvan Magnus Haugaard Olsen
:
Towards Fast and Accurate Computational Spectroscopy of Biomolecular Systems
2018
Jógvan Magnus Haugaard Olsen
:
Towards a General and Efficient Framework for Multiscale Modeling in Computational Chemistry
2018
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