Jógvan Magnus Haugaard Olsen
Førsteamanuensis II, Teoretisk og beregningsbasert kjemi, Hylleraas-senteret
Maria-Andrea Mroginski,
Suliman Adam,
Gil S. Amoyal,
Avishai Barnoy,
Ana-Nicoleta Bondar,
Veniamin A. Borin
m.fl.:
Frontiers in Multiscale Modeling of Photoreceptor Proteins
Karen Oda Hjorth Dundas,
Maarten Beerepoot,
Magnus Ringholm,
Simen Sommerfelt Reine,
Radovan Bast,
Nanna Holmgaard List
m.fl.:
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
m.fl.:
Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC
Trond Saue,
Radovan Bast,
Andre Severo Pereira Gomes,
Hans-Jørgen Aa. Jensen,
Luuk Visscher,
Ignacio Agustín Aucar
m.fl.:
The DIRAC code for relativistic molecular calculations
Journal of Chemical Physics 26. mai 2020 DOI
Maria Gabriella Chiariello,
Viacheslav Bolnykh,
Emiliano Ippoliti,
Simone Meloni,
Jógvan Magnus Haugaard Olsen,
Thomas Beck
m.fl.:
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
m.fl.:
MiMiC: Multiscale Modeling in Computational Chemistry
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
Jógvan Magnus Haugaard Olsen,
Simen Sommerfelt Reine,
Olav Vahtras,
Erik Kjellgren,
Peter Reinholdt,
Karen O.H Dundas
m.fl.:
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Riccardo Capelli,
Wenping Lyu,
Viacheslav Bolnykh,
Simone Meloni,
Jógvan Magnus Haugaard Olsen,
Ursula Rothlisberger
m.fl.:
Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study
Peter Reinholdt,
Frederik Kamper Jørgensen,
Jacob Kongsted,
Jógvan Magnus Haugaard Olsen
:
Polarizable Density Embedding for Large Biomolecular Systems
Journal of Chemical Theory and Computation 2020 DOI
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
Viacheslav Bolnykh,
Jógvan Magnus Haugaard Olsen,
Simone Meloni,
Martin Peter Bircher,
Emiliano Ippoliti,
Paolo Carloni
m.fl.:
Extreme Scalability of DFT-based QM/MM MD Simulations Using MiMiC
Jógvan Magnus Haugaard Olsen,
Viacheslav Bolnykh,
Simone Meloni,
Emiliano Ippoliti,
Martin Peter Bircher,
Paolo Carloni
m.fl.:
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
Casper Steinmann,
Peter Reinholdt,
Morten Steen Nørby,
Jacob Kongsted,
Jógvan Magnus Haugaard Olsen
:
Response properties of embedded molecules through the polarizable embedding model
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
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
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
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
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
:
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
:
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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