Hui Li

  • 4892 Citations
  • 26 h-Index
20022018

Research output per year

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Research Output

  • 4892 Citations
  • 26 h-Index
  • 47 Article
  • 1 Chapter
2018
2 Scopus citations

Molecular dynamics simulation of ion mobility in gases

Lai, R., Dodds, E. D. & Li, H., Feb 14 2018, In : Journal of Chemical Physics. 148, 6, 064109.

Research output: Contribution to journalArticle

5 Scopus citations

Quantum Chemical Study of the Redox Potential of the Co(OH2)6 2+/3+ Couple and the Singlet-Quintet Gibbs Energy Difference of the Co(OH2)6 3+ Ion

Rotzinger, F. P. & Li, H., Aug 20 2018, In : Inorganic Chemistry. 57, 16, p. 10122-10127 6 p.

Research output: Contribution to journalArticle

2017

Chemoselective Alteration of Fluorophore Scaffolds as a Strategy for the Development of Ratiometric Chemodosimeters

Zhou, X., Lesiak, L., Lai, R., Beck, J. R., Zhao, J., Elowsky, C. G., Li, H. & Stains, C. I., 2017, In : Angewandte Chemie - International Edition. 56, 15, p. 4197-4200 4 p.

Research output: Contribution to journalArticle

23 Scopus citations

Fluorogenic protein labeling using a genetically encoded unstrained alkene

Shang, X., Song, X., Faller, C., Lai, R., Li, H., Cerny, R., Niu, W. & Guo, J., 2017, In : Chemical Science. 8, 2, p. 1141-1145 5 p.

Research output: Contribution to journalArticle

31 Scopus citations

Improved Photoinduced Fluorogenic Alkene-Tetrazole Reaction for Protein Labeling

Shang, X., Lai, R., Song, X., Li, H., Niu, W. & Guo, J., Nov 15 2017, In : Bioconjugate Chemistry. 28, 11, p. 2859-2864 6 p.

Research output: Contribution to journalArticle

8 Scopus citations
2016

Computational Approach for Studying Optical Properties of DNA Systems in Solution

Nørby, M. S., Steinmann, C., Olsen, J. M. H., Li, H. & Kongsted, J., Oct 11 2016, In : Journal of Chemical Theory and Computation. 12, 10, p. 5050-5057 8 p.

Research output: Contribution to journalArticle

14 Scopus citations

Hydrogen Abstraction of Camphor Catalyzed by Cytochrome P450cam: A QM/MM Study

Lai, R. & Li, H., Dec 8 2016, In : Journal of Physical Chemistry B. 120, 48, p. 12312-12320 9 p.

Research output: Contribution to journalArticle

3 Scopus citations

Nebraska Red: A phosphinate-based near-infrared fluorophore scaffold for chemical biology applications

Zhou, X., Lai, R., Beck, J. R., Li, H. & Stains, C. I., 2016, In : Chemical Communications. 52, 83, p. 12290-12293 4 p.

Research output: Contribution to journalArticle

52 Scopus citations
2015

The 8-silyloxyquinoline scaffold as a versatile platform for the sensitive detection of aqueous fluoride

Zhou, X., Lai, R., Li, H. & Stains, C. I., Apr 21 2015, In : Analytical chemistry. 87, 8, p. 4081-4086 6 p.

Research output: Contribution to journalArticle

28 Scopus citations
2014

Quantum mechanical/molecular mechanical/continuum style solvation model: Second order Møller-Plesset perturbation theory

Thellamurege, N. M., Si, D., Cui, F. & Li, H., May 7 2014, In : Journal of Chemical Physics. 140, 17, 174115.

Research output: Contribution to journalArticle

2 Scopus citations
2013

Mean field QM/MM method: Average position approximation

Cui, F. & Li, H., May 7 2013, In : Journal of Chemical Physics. 138, 17, 174114.

Research output: Contribution to journalArticle

6 Scopus citations

Quan Pol: A full spectrum and seamless QM/MM program

Thellamurege, N. M., Si, D., Cui, F., Zhu, H., Lai, R. & Li, H., Dec 15 2013, In : Journal of Computational Chemistry. 34, 32, p. 2816-2833 18 p.

Research output: Contribution to journalArticle

22 Scopus citations

Quantum mechanical/molecular mechanical/continuum style solvation model: Time-dependent density functional theory

Thellamurege, N. M., Cui, F. & Li, H., Aug 28 2013, In : Journal of Chemical Physics. 139, 8, 084106.

Research output: Contribution to journalArticle

6 Scopus citations

Solvent electronic polarization effects on Na+-Na+ and Cl--Cl- pair associations in aqueous solution

Choi, C. H., Re, S., Rashid, M. H. O., Li, H., Feig, M. & Sugita, Y., Aug 8 2013, In : Journal of Physical Chemistry B. 117, 31, p. 9273-9279 7 p.

Research output: Contribution to journalArticle

18 Scopus citations
2012

Analytic gradient for second order Moller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

Nagata, T., Fedorov, D. G., Li, H. & Kitaura, K., May 28 2012, In : Journal of Chemical Physics. 136, 20, 204112.

Research output: Contribution to journalArticle

39 Scopus citations

Note: FixSol solvation model and FIXPVA2 tessellation scheme

Thellamurege, N. M. & Li, H., Dec 28 2012, In : Journal of Chemical Physics. 137, 24, 246101.

Research output: Contribution to journalArticle

12 Scopus citations
2011
9 Scopus citations
10 Scopus citations
2010
20 Scopus citations

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

Li, H., Fedorov, D. G., Nagata, T., Kitaura, K., Jensen, J. H. & Gordon, M. S., Mar 2010, In : Journal of Computational Chemistry. 31, 4, p. 778-790 13 p.

Research output: Contribution to journalArticle

46 Scopus citations
60 Scopus citations

Intermolecular interaction in water hexamer

Chen, Y. & Li, H., Nov 4 2010, In : Journal of Physical Chemistry A. 114, 43, p. 11719-11724 6 p.

Research output: Contribution to journalArticle

42 Scopus citations

Protonation of Type-1 Cu bound histidines: a quantum chemical study

Su, P. & Hul, L. I., Jan 18 2010, In : Inorganic Chemistry. 49, 2, p. 435-444 10 p.

Research output: Contribution to journalArticle

3 Scopus citations
2009
69 Scopus citations

Energy decomposition analysis of covalent bonds and intermolecular interactions

Su, P. & Li, H., 2009, In : Journal of Chemical Physics. 131, 1, 014102.

Research output: Contribution to journalArticle

626 Scopus citations

Heterogeneous conductorlike solvation model

Si, D. & Li, H., 2009, In : Journal of Chemical Physics. 131, 4, 044123.

Research output: Contribution to journalArticle

13 Scopus citations

Quantum chemical calculation of type-1 cu reduction potential: Ligand interaction and solvation effect

Si, D. & Li, H., Nov 19 2009, In : Journal of Physical Chemistry A. 113, 46, p. 12979-12987 9 p.

Research output: Contribution to journalArticle

12 Scopus citations
29 Scopus citations
11 Scopus citations
2008

Cation-cation π-π stacking in small ionic clusters of 1,2,4-triazolium

Li, H., Boatz, J. A. & Gordon, M. S., Jan 16 2008, In : Journal of the American Chemical Society. 130, 2, p. 392-393 2 p.

Research output: Contribution to journalArticle

35 Scopus citations
2007

Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

Gordon, M. S., Slipchenko, L., Li, H. & Jensen, J. H., 2007, Annual Reports in Computational Chemistry. Spellmeyer, D. C. & Wheeler, R. (eds.). p. 177-193 17 p. (Annual Reports in Computational Chemistry; vol. 3).

Research output: Chapter in Book/Report/Conference proceedingChapter

182 Scopus citations

PDB2PQR: Expanding and upgrading automated preparation of biomolecular structures for molecular simulations

Dolinsky, T. J., Czodrowski, P., Li, H., Nielsen, J. E., Jensen, J. H., Klebe, G. & Baker, N. A., Jul 2007, In : Nucleic acids research. 35, SUPPL.2, p. W522-W525

Research output: Contribution to journalArticle

1069 Scopus citations
31 Scopus citations
2006

Charge transfer interaction in the effective fragment potential method

Li, H., Gordon, M. S. & Jensen, J. H., Jun 7 2006, In : Journal of Chemical Physics. 124, 21, 214108.

Research output: Contribution to journalArticle

61 Scopus citations

Gradients of the exchange-repulsion energy in the general effective fragment potential method

Li, H. & Gordon, M. S., May 2006, In : Theoretical Chemistry Accounts. 115, 5, p. 385-390 6 p.

Research output: Contribution to journalArticle

17 Scopus citations

Gradients of the polarization energy in the effective fragment potential method

Li, H., Netzloff, H. M. & Gordon, M. S., 2006, In : Journal of Chemical Physics. 125, 19, 194103.

Research output: Contribution to journalArticle

45 Scopus citations

Modeling styrene-styrene interactions

Adamovic, I., Li, H., Lamm, M. H. & Gordon, M. S., Jan 19 2006, In : Journal of Physical Chemistry A. 110, 2, p. 519-525 7 p.

Research output: Contribution to journalArticle

31 Scopus citations

The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)

Fedorov, D. G., Kitaura, K., Li, H., Jensen, J. H. & Gordon, M. S., Jun 2006, In : Journal of Computational Chemistry. 27, 8, p. 976-985 10 p.

Research output: Contribution to journalArticle

110 Scopus citations
2005

Prediction and rationalization of protein pK a values using QM and QM/MM methods

Jensen, J. H., Li, H., Robertson, A. D. & Molina, P. A., Aug 4 2005, In : Journal of Physical Chemistry A. 109, 30, p. 6634-6643 10 p.

Research output: Contribution to journalArticle

107 Scopus citations

Very fast empirical prediction and rationalization of protein pK a values

Li, H., Robertson, A. D. & Jensen, J. H., Dec 1 2005, In : Proteins: Structure, Function and Genetics. 61, 4, p. 704-721 18 p.

Research output: Contribution to journalArticle

1421 Scopus citations
2004

Determinants of the relative reduction potentials of type-1 copper sites in proteins

Li, H., Webb, S. P., Ivanic, J. & Jensen, J. H., Jun 30 2004, In : Journal of the American Chemical Society. 126, 25, p. 8010-8019 10 p.

Research output: Contribution to journalArticle

116 Scopus citations
117 Scopus citations

The Determinants of Carboxyl pKa Values in Turkey Ovomucoid Third Domain

Li, H., Robertson, A. D. & Jensen, J. H., May 15 2004, In : Proteins: Structure, Function and Genetics. 55, 3, p. 689-704 16 p.

Research output: Contribution to journalArticle

78 Scopus citations
2003

Continuum solvation of large molecules described by QM/MM: A semi-iterative implementation of the PCM/EFP interface

Li, H., Pomelli, C. S. & Jensen, J. H., Mar 1 2003, In : Theoretical Chemistry Accounts. 109, 2, p. 71-84 14 p.

Research output: Contribution to journalArticle

91 Scopus citations

Intraprotein Electrostatics Derived from First Principles: Divide-and-Conquer Approaches for QM/MM Calculations

Molina, P. A., Li, H. & Jensen, J. H., Dec 2003, In : Journal of Computational Chemistry. 24, 16, p. 1971-1979 9 p.

Research output: Contribution to journalArticle

8 Scopus citations
2002

Partial Hessian vibrational analysis: The localization of the molecular vibrational energy and entropy

Li, H. & Jensen, J. H., 2002, In : Theoretical Chemistry Accounts. 107, 4, p. 211-219 9 p.

Research output: Contribution to journalArticle

71 Scopus citations

The prediction of protein pKa's using QM/MM: The pKa of lysine 55 in turkey ovomucoid third domain

Li, H., Hains, A. W., Everts, J. E., Robertson, A. D. & Jensen, J. H., Apr 4 2002, In : Journal of Physical Chemistry B. 106, 13, p. 3486-3494 9 p.

Research output: Contribution to journalArticle

81 Scopus citations