| 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 | 23627 | 1993 |
| 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 | 3940 | 2011 |
| 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 | 2315 | 2005 |
| 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 | 2085 | 2007 |
| 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 | 1824 | 2011 |
| 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 | 1211 | 2008 |
| 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 | 748 | 2001 |
| 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 | 733 | 1996 |
| 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 | 507 | 1995 |
| 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 | 448 | 2011 |
| 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 | 360 | 2019 |
| The conformational potential energy surface of glycine: A theoretical study JH Jensen, MS Gordon Journal of the American Chemical Society 113 (21), 1991 | 287 | 1991 |
| Understanding the hydrogen bond using quantum chemistry MS Gordon, JH Jensen Accounts of Chemical Research 29 (11), 536, 1996 | 273 | 1996 |
| 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 | 271 | 2007 |
| 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 | 217 | 2006 |
| 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 | 187 | 2000 |
| 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 | 185 | 2004 |
| 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 | 184 | 2000 |
| 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 | 178 | 2006 |
| 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 | 174 | 2004 |
Hui LiDepartment of Chemistry, University of Nebraska-LincolnVerified email at unlserve.unl.edu
