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ORCIDJan H. Jensen
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- affiliation: University of Copenhagen, Denmark
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Journal Articles
- 2023
[j12]Maria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan H. Jensen:
Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets. J. Cheminformatics 15(1): 121 (2023)- 2021
- [j11]Nicolai Ree, Andreas H. Göller, Jan H. Jensen
:
RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions. J. Cheminformatics 13(1): 10 (2021) - 2017
- [j10]Esben Jannik Bjerrum, Jan H. Jensen, Jakob L. Tolborg:
pICalculax: Improved Prediction of Isoelectric Point for Modified Peptides. J. Chem. Inf. Model. 57(8): 1723-1727 (2017) - 2014
- [j9]Ilke Ugur, Antoine Marion, Stéphane Parant, Jan H. Jensen, Gerald Monard:
Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa's. J. Chem. Inf. Model. 54(8): 2200-2213 (2014) - 2013
- [j8]Wouter Boomsma, Jes Frellsen, Tim Harder, Sandro Bottaro, Kristoffer E. Johansson, Pengfei Tian, Kasper Stovgaard, Christian Andreetta, Simon Olsson, Jan B. Valentin, Lubomir D. Antonov, Anders S. Christensen, Mikael Borg, Jan H. Jensen, Kresten Lindorff-Larsen, Jesper Ferkinghoff-Borg, Thomas Hamelryck:
PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure. J. Comput. Chem. 34(19): 1697-1705 (2013) - 2010
- [j7]Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon:
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. J. Comput. Chem. 31(4): 778-790 (2010) - 2008
- [j6]Jan H. Jensen, Thomas Hoeg-Jensen, Søren B. Padkjær:
Building a BioChemformatics Database. J. Chem. Inf. Model. 48(12): 2404-2413 (2008) - 2007
- [j5]Todd J. Dolinsky, Paul Czodrowski, Hui Li, Jens Erik Nielsen, Jan H. Jensen, Gerhard Klebe, Nathan A. Baker:
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations. Nucleic Acids Res. 35(Web-Server-Issue): 522-525 (2007) - 2006
- [j4]Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen, Mark S. Gordon:
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO). J. Comput. Chem. 27(8): 976-985 (2006) - 2004
- [j3]Hui Li, Jan H. Jensen:
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation. J. Comput. Chem. 25(12): 1449-1462 (2004) - 2003
- [j2]Pablo A. Molina, Hui Li, Jan H. Jensen:
Intraprotein electrostatics derived from first principles: Divide-and-conquer approaches for QM/MM calculations. J. Comput. Chem. 24(16): 1971-1979 (2003) - 1993
- [j1]Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz, Steven T. Elbert, Mark S. Gordon, Jan H. Jensen, Shiro Koseki, Nikita Matsunaga, Kiet A. Nguyen, Shujun Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery Jr.:
General atomic and molecular electronic structure system. J. Comput. Chem. 14(11): 1347-1363 (1993)
Conference and Workshop Papers
- 2008
- [c1]Donald Ephraim Curtis, Teodor Rus, Jan H. Jensen:
Application driven software for chemistry. EIT 2008: 361-366
Informal and Other Publications
- 2012
- [i1]Casper Steinmann, Mikael W. Ibsen, Anne S. Hansen, Jan H. Jensen:
FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations. CoRR abs/1205.5025 (2012)
Coauthor Index
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