Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method
Pedersen, Morten N, Hedegård, Erik D, Olsen, Jógvan Magnus H, Kauczor, Joanna, Norman, Patrick, 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 protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution
Eriksen, Janus J., Olsen, Jógvan Magnus H., Aidas, Kȩstutis, Ågren, Hans, Mikkelsen, Kurt V., Kongsted, Jacob
Published in Journal of computational chemistry (01.10.2011)
Published in Journal of computational chemistry (01.10.2011)
Get full text
Journal Article
The Dalton quantum chemistry program system
Aidas, Kestutis, Angeli, Celestino, Bak, Keld L., Bakken, Vebjørn, Bast, Radovan, Boman, Linus, Christiansen, Ove, Cimiraglia, Renzo, Coriani, Sonia, Dahle, Pål, Dalskov, Erik K., Ekström, Ulf, Enevoldsen, Thomas, Eriksen, Janus J., Ettenhuber, Patrick, Fernández, Berta, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Halkier, Asger, Hättig, Christof, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenæs, Eirik, Høst, Stinne, Høyvik, Ida‐Marie, Iozzi, Maria Francesca, Jansík, Branislav, Jensen, Hans Jørgen Aa, Jonsson, Dan, Jørgensen, Poul, Kauczor, Joanna, Kirpekar, Sheela, Kjærgaard, Thomas, Klopper, Wim, Knecht, Stefan, Kobayashi, Rika, Koch, Henrik, Kongsted, Jacob, Krapp, Andreas, Kristensen, Kasper, Ligabue, Andrea, Lutnæs, Ola B., Melo, Juan I., Mikkelsen, Kurt V., Myhre, Rolf H., Neiss, Christian, Nielsen, Christian B., Norman, Patrick, Olsen, Jeppe, Olsen, Jógvan Magnus H., Osted, Anders, Packer, Martin J., Pawlowski, Filip, Pedersen, Thomas B., Provasi, Patricio F., Reine, Simen, Rinkevicius, Zilvinas, Ruden, Torgeir A., Ruud, Kenneth, Rybkin, Vladimir V., Sałek, Pawel, Samson, Claire C. M., de Merás, Alfredo Sánchez, Saue, Trond, Sauer, Stephan P. A., Schimmelpfennig, Bernd, Sneskov, Kristian, Steindal, Arnfinn H., Sylvester‐Hvid, Kristian O., Taylor, Peter R., Teale, Andrew M., Tellgren, Erik I., Tew, David P., Thorvaldsen, Andreas J., Thøgersen, Lea, Vahtras, Olav, Watson, Mark A., Wilson, David J. D., Ziolkowski, Marcin, Ågren, Hans
Published in Wiley interdisciplinary reviews. Computational molecular science (01.05.2014)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.05.2014)
Get full text
Journal Article
On the accuracy of molecular simulation-based predictions of koff values: a Metadynamics study
Capelli, Riccardo, Lyu, Wenping, Bolnykh, Viacheslav, Meloni, Simone, Jógvan Magnus H Olsen, Rothlisberger, Ursula, Parrinello, Michele, Carloni, Paolo
Published in bioRxiv (31.03.2020)
Published in bioRxiv (31.03.2020)
Get full text
Paper