Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials
Marefat Khah, Alireza, Reinholdt, Peter, Olsen, Jógvan Magnus Haugaard, Kongsted, Jacob, Hättig, Christof
Published in Journal of chemical theory and computation (10.03.2020)
Published in Journal of chemical theory and computation (10.03.2020)
Get full text
Journal Article
Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees
Scheurer, Maximilian, Reinholdt, Peter, Olsen, Jógvan Magnus Haugaard, Dreuw, Andreas, Kongsted, Jacob
Published in Journal of chemical theory and computation (08.06.2021)
Published in Journal of chemical theory and computation (08.06.2021)
Get full text
Journal Article
Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model
Dundas, Karen Oda Hjorth Minde, Beerepoot, Maarten T. P, Ringholm, Magnus, Reine, Simen, Bast, Radovan, List, Nanna Holmgaard, Kongsted, Jacob, Ruud, Kenneth, Olsen, Jógvan Magnus Haugaard
Published in Journal of chemical theory and computation (08.06.2021)
Published in Journal of chemical theory and computation (08.06.2021)
Get full text
Journal Article
Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential
Steinmann, Casper, Olsen, Jógvan Magnus Haugaard, Kongsted, Jacob
Published in Journal of chemical theory and computation (11.03.2014)
Published in Journal of chemical theory and computation (11.03.2014)
Get full text
Journal Article
Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants
SNESKOV, Kristian, MAGNUS HAUGAARD OLSEN, Jógvan, SCHWABE, Tobias, HÄTTIG, Christof, CHRISTIANSEN, Ove, KONGSTED, Jacob
Published in Physical chemistry chemical physics : PCCP (28.05.2013)
Published in Physical chemistry chemical physics : PCCP (28.05.2013)
Get full text
Journal Article
Induction effects on the absorption maxima of photoreceptor proteins
Church, Jonathan R., Olsen, Jógvan Magnus Haugaard, Schapiro, Igor
Published in Biophysics and Physicobiology (01.01.2023)
Published in Biophysics and Physicobiology (01.01.2023)
Get full text
Journal Article
Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy
Olsen, Jógvan Magnus Haugaard, Steinmann, Casper, Ruud, Kenneth, Kongsted, Jacob
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.05.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.05.2015)
Get full text
Journal Article
Impact of donor halogenation on reorganization energies and voltage losses in bulk-heterojunction solar cells
Wu, Hongbo, Ma, Zaifei, Li, Mengyang, Lu, Hao, Tang, Ailing, Zhou, Erjun, Wen, Jin, Sun, Yanming, Tress, Wolfgang, Olsen, Jógvan Magnus Haugaard, Meloni, Simone, Bo, Zhishan, Tang, Zheng
Published in Energy & environmental science (15.03.2023)
Published in Energy & environmental science (15.03.2023)
Get full text
Journal Article
Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study
Capelli, Riccardo, Lyu, Wenping, Bolnykh, Viacheslav, Meloni, Simone, Olsen, Jógvan Magnus Haugaard, Rothlisberger, Ursula, Parrinello, Michele, Carloni, Paolo
Published in The journal of physical chemistry letters (06.08.2020)
Published in The journal of physical chemistry letters (06.08.2020)
Get full text
Journal Article
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
Bolnykh, Viacheslav, Olsen, Jógvan Magnus Haugaard, Meloni, Simone, Bircher, Martin P, Ippoliti, Emiliano, Carloni, Paolo, Rothlisberger, Ursula
Published in Journal of chemical theory and computation (08.10.2019)
Published in Journal of chemical theory and computation (08.10.2019)
Get full text
Journal Article
Polarizable Density Embedding Coupled Cluster Method
Hršak, Dalibor, Olsen, Jógvan Magnus Haugaard, Kongsted, Jacob
Published in Journal of chemical theory and computation (13.03.2018)
Published in Journal of chemical theory and computation (13.03.2018)
Get full text
Journal Article
Molecular Basis of CLC Antiporter Inhibition by Fluoride
Chiariello, Maria Gabriella, Bolnykh, Viacheslav, Ippoliti, Emiliano, Meloni, Simone, Olsen, Jógvan Magnus Haugaard, Beck, Thomas, Rothlisberger, Ursula, Fahlke, Christoph, Carloni, Paolo
Published in Journal of the American Chemical Society (22.04.2020)
Published in Journal of the American Chemical Society (22.04.2020)
Get full text
Journal Article
Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems
Scheurer, Maximilian, Herbst, Michael F, Reinholdt, Peter, Olsen, Jógvan Magnus Haugaard, Dreuw, Andreas, Kongsted, Jacob
Published in Journal of chemical theory and computation (11.09.2018)
Published in Journal of chemical theory and computation (11.09.2018)
Get full text
Journal Article
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
Olsen, Jógvan Magnus Haugaard, Bolnykh, Viacheslav, Meloni, Simone, Ippoliti, Emiliano, Bircher, Martin P, Carloni, Paolo, Rothlisberger, Ursula
Published in Journal of chemical theory and computation (11.06.2019)
Published in Journal of chemical theory and computation (11.06.2019)
Get full text
Journal Article