| 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 | 2338 | 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 | 2108 | 2007 |
| Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... The Journal of chemical physics 152 (15), 2020 | 1164 | 2020 |
| Energy decomposition analysis of covalent bonds and intermolecular interactions P Su, H Li The Journal of chemical physics 131 (1), 2009 | 1076 | 2009 |
| 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 | 274 | 2007 |
| 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 |
| 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 | 181 | 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 | 176 | 2004 |
| Prediction and Rationalization of Protein pKa Values Using QM and QM/MM Methods JH Jensen, H Li, AD Robertson, PA Molina The Journal of Physical Chemistry A 109 (30), 6634-6643, 2005 | 153 | 2005 |
| Nebraska Red: a phosphinate-based near-infrared fluorophore scaffold for chemical biology applications X Zhou, R Lai, JR Beck, H Li, CI Stains Chemical Communications 52 (83), 12290-12293, 2016 | 148 | 2016 |
| Partial Hessian vibrational analysis: the localization of the molecular vibrational energy and entropy H Li, JH Jensen Theoretical Chemistry Accounts 107, 211-219, 2002 | 148 | 2002 |
| The determinants of carboxyl pKa values in turkey ovomucoid third domain H Li, AD Robertson, JH Jensen Proteins: Structure, Function, and Bioinformatics 55 (3), 689-704, 2004 | 114 | 2004 |
| The Prediction of Protein pKa's Using QM/MM: The pKa of Lysine 55 in Turkey Ovomucoid Third Domain H Li, AW Hains, JE Everts, AD Robertson, JH Jensen The Journal of Physical Chemistry B 106 (13), 3486-3494, 2002 | 114 | 2002 |
| Continuum solvation of large molecules described by QM/MM: a semi-iterative implementation of the PCM/EFP interface H Li, CS Pomelli, JH Jensen Theoretical Chemistry Accounts 109 (2), 71-84, 2003 | 113 | 2003 |
| Charge transfer interaction in the effective fragment potential method H Li, MS Gordon, JH Jensen The Journal of chemical physics 124 (21), 2006 | 108 | 2006 |
| Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas P Su, H Li The Journal of Chemical Physics 130 (7), 2009 | 97 | 2009 |
| Excited state geometry of photoactive yellow protein chromophore: a combined conductorlike polarizable continuum model and time-dependent density functional study Y Wang, H Li The Journal of chemical physics 133 (3), 2010 | 75 | 2010 |
| Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation H Li, DG Fedorov, T Nagata, K Kitaura, JH Jensen, MS Gordon Journal of computational chemistry 31 (4), 778-790, 2010 | 74 | 2010 |
| Chemoselective alteration of fluorophore scaffolds as a strategy for the development of ratiometric chemodosimeters X Zhou, L Lesiak, R Lai, JR Beck, J Zhao, CG Elowsky, H Li, CI Stains Angewandte Chemie International Edition 56 (15), 4197-4200, 2017 | 69 | 2017 |
| Gradients of the polarization energy in the effective fragment potential method H Li, HM Netzloff, MS Gordon The Journal of chemical physics 125 (19), 2006 | 69 | 2006 |
Jan H. JensenUniversity of CopenhagenVerified email at chem.ku.dk