Jan H. Jensen - researchr alias

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Viewing Publication 1 - 12 from 12

2023

Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data setsMaria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan H. Jensen. jcheminf, 15(1):121, December 2023. [doi]

2021

RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutionsNicolai Ree, Andreas H. Göller, Jan H. Jensen. jcheminf, 13(1):10, 2021. [doi]

2017

pICalculax: Improved Prediction of Isoelectric Point for Modified PeptidesEsben Jannik Bjerrum, Jan H. Jensen, Jakob L. Tolborg. jcisd, 57(8):1723-1727, August 2017. [doi]

2014

a'sIlke Ugur, Antoine Marion, Stéphane Parant, Jan H. Jensen, Gerald Monard. jcisd, 54(8):2200-2213, 2014. [doi]

2013

2010

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculationHui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon. jcc, 31(4):778-790, 2010. [doi]

2008

Building a BioChemformatics DatabaseJan H. Jensen, Thomas Hoeg-Jensen, Søren B. Padkjær. jcisd, 48(12):2404-2413, 2008. [doi]

2007

PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulationsTodd J. Dolinsky, Paul Czodrowski, Hui Li, Jens E. Nielsen, Jan H. Jensen, Gerhard Klebe, Nathan A. Baker. nar, 35(Web-Server-Issue):522-525, 2007. [doi]

2006

The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen, Mark S. Gordon. jcc, 27(8):976-985, 2006. [doi]

2004

Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellationHui Li, Jan H. Jensen. jcc, 25(12):1449-1462, 2004. [doi]

2003

Intraprotein electrostatics derived from first principles: Divide-and-conquer approaches for QM/MM calculationsPablo A. Molina, Hui Li, Jan H. Jensen. jcc, 24(16):1971-1979, 2003. [doi]

1993

General atomic and molecular electronic structure systemMichael 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.. jcc, 14(11):1347-1363, 1993. [doi]

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