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Jan H. Jensen
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General atomic and molecular electronic structure system
MW Schmidt, KK Baldridge, JA Boatz, ST Elbert, MS Gordon, JH Jensen, ...
Journal of Computational Chemistry 14 (11), 1347-1363, 1993
219781993
PROPKA3: consistent treatment of internal and surface residues in empirical p K a predictions
MHM Olsson, CR Søndergaard, M Rostkowski, JH Jensen
Journal of Chemical Theory and Computation 7 (2), 525-537, 2011
26972011
Very fast empirical prediction and rationalization of protein pKa values
H Li, AD Robertson, JH Jensen
Proteins: Structure, Function, and Bioinformatics 61 (4), 704-721, 2005
20722005
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
TJ Dolinsky, P Czodrowski, H Li, JE Nielsen, JH Jensen, G Klebe, ...
Nucleic acids research 35 (suppl 2), W522-W525, 2007
17622007
Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of p K a Values
CR Søndergaard, MHM Olsson, M Rostkowski, JH Jensen
Journal of Chemical Theory and Computation 7 (7), 2284-2295, 2011
12682011
Very fast prediction and rationalization of pKa values for protein–ligand complexes
DC Bas, DM Rogers, JH Jensen
Proteins: Structure, Function, and Bioinformatics 73 (3), 765-783, 2008
10642008
The effective fragment potential method: a QM-based MM approach to modeling environmental effects in chemistry
MS Gordon, MA Freitag, P Bandyopadhyay, JH Jensen, V Kairys, ...
The Journal of Physical Chemistry A 105 (2), 293-307, 2001
6982001
An effective fragment method for modeling solvent effects in quantum mechanical calculations
PN Day, JH Jensen, MS Gordon, SP Webb, WJ Stevens, M Krauss, ...
The Journal of chemical physics 105 (5), 1968-1986, 1996
6901996
On the number of water molecules necessary to stabilize the glycine zwitterion
JH Jensen, MS Gordon
Journal of the American Chemical Society 117 (31), 8159, 1995
4841995
Graphical analysis of pH-dependent properties of proteins predicted using PROPKA
M Rostkowski, MHM Olsson, CR Søndergaard, JH Jensen
BMC structural biology 11 (1), 6, 2011
3412011
The conformational potential energy surface of glycine: A theoretical study
JH Jensen, MS Gordon
Journal of the American Chemical Society 113 (21), 1991
2771991
Understanding the hydrogen bond using quantum chemistry
MS Gordon, JH Jensen
Accounts of Chemical Research 29 (11), 536, 1996
2381996
The effective fragment potential: A general method for predicting intermolecular interactions
MS Gordon, L Slipchenko, H Li, JH Jensen
Annual Reports in Computational Chemistry 3, 177-193, 2007
2282007
Evaluation of charge penetration between distributed multipolar expansions
MA Freitag, MS Gordon, JH Jensen, WJ Stevens
The Journal of Chemical Physics 112 (17), 7300-7306, 2000
1842000
FTIR spectroscopy combined with isotope labeling and quantum chemical calculations to investigate adsorbed bicarbonate formation following reaction of carbon dioxide with …
J Baltrusaitis, JH Jensen, VH Grassian
The Journal of Physical Chemistry B 110 (24), 12005-12016, 2006
1772006
QM/MM boundaries across covalent bonds: a frozen localized molecular orbital-based approach for the effective fragment potential method
V Kairys, JH Jensen
The Journal of Physical Chemistry A 104 (28), 6656-6665, 2000
1692000
Determinants of the relative reduction potentials of type-1 copper sites in proteins
H Li, SP Webb, J Ivanic, JH Jensen
Journal of the American Chemical Society 126 (25), 8010-8019, 2004
1662004
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation
H Li, JH Jensen
Journal of computational chemistry 25 (12), 1449-1462, 2004
1632004
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)
DG Fedorov, K Kitaura, H Li, JH Jensen, MS Gordon
Journal of computational chemistry 27 (8), 976-985, 2006
1572006
A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space
JH Jensen
Chemical Science 10 (12), 3567-3572, 2019
1492019
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