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University of Colorado Denver | Anschutz Medical Campus

University of Colorado Denver
 

Full List of Publications

Dr. Hai Lin


Papers in Peer-Reviewed Journals

Papers Submitted or in Preparation

Peer-Reviewed Book Chapters

Conference/Seminar Contributions

Dissertations

Computational Programs

 

Papers in Peer-Reviewed Journals

75. Duster, A.; Wang, C.-H.; Garza, C.; Miller, D.; Lin, H. 

Adaptive QM/MM: Where are we, what have we learned, and where will we go from here?.

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017, in press. DOI: 10.1002/wcms.1310


75. Addassi, M.; Schreyer, L.; Johannesson, B.; Lin, H.

Pore-scale modeling of vapor transport in partially saturated capillary tube with variable area using chemical potential.

Water Resource Research2016, 52, 7023-7035. DOI: 10.1002/2016WR019165 text


74. Chon, N. L.; Osterberg, J. R.; Henderson, J.; Khan, H.; Reuter, N.; Knight, J. D.; Lin, H.

Membrane docking of synaptotagmin-7 C2A domain: 2. Computations reveal interplay between electrostatic and hydrophobic contributions.

Biochemistry2015, 54, 5696-5711. DOI: 10.1021/acs.biochem.5b00422 text


73. Osterberg, J. R.; Chon, N. L.; Boo, A.; Maynard, F. A.; Lin, H.; Knight, J. D.

Membrane docking of synaptotagmin 7 C2A domain: 1. EPR measurements show contributions from two membrane binding loops.

Biochemistry2015, 54, 5684–5695. DOI: 10.1021/acs.biochem.5b00421 text


72. Pezeshki, S.; Lin, H.

Adaptive-partitioning QM/MM for molecular dynamics simulations: 4. Proton hopping in bulk water.

J. Chem. Theory Comput. 201511, 2398-2411. text


71. Pezeshki, S.; Davis, C.; Heyden, A.; Lin, H.

Adaptive-partitioning QM/MM dynamics simulations: 3. Solvent molecules entering and leaving protein binding sites

J. Chem. Theory Comput. 2014, 10, 4765-4776. text


70. Pezeshki, S.; Lin, H.

Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems

J. Comput. Chem. 2014, 35, 1778-1788. text


69. Pezeshki, S.; Lin, H.

Recent developments in QM/MM methods towards open-boundary multi-scale simulations

Mol. Simul. 201441, 168-189. text


68. Damrauer, R.; Lin, H.; Damrauer, N. H.

Computational studies of carbodiimide rings

J. Org. Chem. 2014, 79, 3781-3788. text


67. Chon, N. L.; Lee, S.-H.; Lin, H.

A theoretical study of temperature dependence of cluster formation from sulfuric acid and ammonia

Chem. Phys. 2014, 433, 60-66. text


66. Church, J.; Pezeshki, P.; Davis, C.; Lin, H.

Charge transfer and polarization for chloride ions bound in ClC transport proteins: Natural bond orbital and energy decomposition analyses

J. Phys. Chem. B. 2013, 117, 16029-16043. text


65. Wu, X.; Thiel, W.; Pezeshki, S.; Lin, H.

Specific reaction path Hamiltonian for proton transfer in water: Re-parameterized semi-empirical methods

J. Chem. Theory Comput. 2013, 9, 2672-2686text


64. Pezeshki, S.; Lin, H.

Adaptive-partitioning redistributed charge and dipole schemes for QM/MM dynamics simulations: On-the-fly relocation of boundaries that pass through covalent bonds

J. Chem. Theory Comput.2011, 7, 3625-3634. text


63. Smith, M.; Lin, H.

Charge delocalization upon chloride ion binding in ClC chloride ion channels/transporters

Chem. Phys. Lett2011, 502, 112-117. text


62. Ader, L.; Jones, D. N. M.; Lin, H.

Alcohol binding to the odorant binding protein LUSH: Multiple factors affecting binding affinities

Biochemistry201049, 6136-6142. text


61. Zhang, Y.; Lin, H.

Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond

Theor. Chem. Acc. 2010216, 315-322. text


60. Zhang, Y.; Lin, H.

Quantum tunneling in testosterone 6β-hydroxylation by cytochrome P450: Reaction dynamics calculations employing multiconfiguration molecular-mechanical potential energy surfaces

J. Phys. Chem. 2009113, 11501-11508. text


59. Zhang, Y.; Morisetti, P.; Kim, J.; Smith, L., Lin, H.

Regioselectivity preference of testosterone hydroxylation by cytochrome P450 3A4

Theor. Chem. Acc. 2008121, 313-319. text


58. Zhang, Y.; Lin, H.;

Flexible-boundary quantum-mechanical/molecular-mechanical calculations: Partial charge transfer between the quantum-mechanical and molecular-mechanical subsystems

J. Chem. Theory Comput. 2008,4, 414-425. text


57. Ellingson, B. A.; Pu, J.; Lin, H.; Zhao, Y.; Truhlar, D. G.

Multicoefficient Gaussian-3 calculation of the rate constant for the OH + CH4 reaction and its 12C/13C kinetic isotope effect with emphasis on the effects of coordinate system and torsional treatment

J. Phys. Chem. A 2007,111, 11706-11717. text


56. Zhang, Y.; Lin, H.; Truhlar, D. G.;

Self-consistent polarization of the boundary in the redistributed charge and dipole scheme for combined quantum mechanical and molecular mechanical calculations

J. Chem. Theory Comput. 2007,3, 1378-1398. text


55. Lin, H.; Truhlar, D. G.;

QM/MM: What have we learned, where are we, and where do we go from here?

Theor. Chem. Acc. 2007, 117, 185-199. text

[Invited keynote presentation at the 10th Electronic Computational Chemistry Conference (ECCC10)]


54. Heyden, A.; Lin, H.; Truhlar, D. G.

Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations

J. Phys. Chem. B 2007111, 2231-2241. text

 

53. Lin, H.; Zhao, Y.; Tischchenko, O.; Truhlar, D. G.;

Multi-configuration molecular mechanics based on combined quantum mechanical and molecular mechanical calculations.

J. Chem. Theor. Comput.20062, 1237-1254. text


52. Chakraborty, A.; Zhao, Y.; Lin, H.; Truhlar, D. G.;

Combined valence bond-molecular mechanics potential energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H + C2H6 reaction.

J. Chem. Phys. 2006124, 044315/1-14. text

 

51. Yurchenko, S. N.; Zheng, J. J.; Lin, H.;Jensen, P.; Thiel, W.;

Potential energy surface for the electronic ground state of NH3 calculated ab initio up to 20,000 cm-1 above equilibrium.

J. Chem. Phys. 2005123, 134308/1-14. text

 

50. Lin, H.; Truhlar, D. G.;

Redistributed charge and dipole schemes for combined quantum-mechanical and molecule mechanical calculations

J. Phys. Chem. A 2005, 109, 3991-4004. text


49. Lin, H.; Zhao, Y.; Ellingson, B. A.; Pu, J.; Truhlar, D. G.;

Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate change

J. Am. Chem. Soc. 2005, 127, 2830-2831. text


48. Yurchenko, S. N.; Carvajal, M.; Lin, H.; Zheng, J.; Thiel, W.; Jensen, P.;

Dipole moment and intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment.

J. Chem. Phys. 2005122, 104317/1-14. text

 

47. Yurchenko, S. N.; Carvajal, M.; Jensen, P.; Lin, H.; Zheng, J.; Thiel, W.;

Rotation-vibration motion of pyramidal XY3 molecules described in the Eckart frame: theory and application to NH3.

Mol. Phys. 2005, 103, 359-378. text


46. Lin, H.; Schoeneboom, J. C.; Cohen, S.; Shaik, S.; Thiel, W.;

QM/MM study of the product-enzyme complex in P450cam catalysis.

J. Phys. Chem. B 2004108, 10083-10088. text

 

45. Lin, H.; Pu, J.; Albu, T. V.; Truhlar, D. G.;

Efficient molecular mechanics for chemical reactions: multi-configuration molecular mechanics using partial electronic structure Hessians.

J. Phys. Chem. A 2004, 108, 4112-4124. text


44. Schoeneboom, J. C.; Cohen, S.; Lin, H.; Shaik, S.; Thiel, W.

QM/MM investigation of the mechanism of C-H hydroxylation of camphor by Cytochrome P450cam: theory supports a two-state rebound mechanism.

J. Am. Chem. Soc. 2004126, 4017-4034. text

 

43. Lin, H.; Thiel, W.; Yurchenko, S. N.; Carvajal, M.; Jensen, P.

Vibrational energies for NH3 based on high level ab initio potential energy surfaces.

J. Chem. Phys. 2002, 117, 11265-11276. text


42. Schoeneboom, J. C.; Lin, H.; Reuter, N.; Thiel, W.; Cohen, S.; Ogliaro, F.; Shaik, S.

The elusive oxidant species of Cytochrome P450 enzymes: characterization by combined quantum mechanical / molecular mechanical (QM/MM) calculations.

J. Am. Chem. Soc. 2002124, 8142-8151. text

 

41. Reuter, N.; Lin, H.; Thiel, W.;

Green fluorescent proteins: empirical force field for the neutral and deprotonated forms of the chromophore, molecular dynamics simulations of the wild type and S65T mutant.

J. Phys. Chem. B 2002102, 6310-6321. text

 

40. He, S. G. Liu, A. W.; Lin, H.; Zheng, J. J.; Hu, S. M.; Hao, L. Y.; Zhu, Q. S.;

Stretching vibrational band intensities of XH4 molecules employing four-dimensional ab initio (X = C and Sn) and effective (X = C and Si) dipole moment surfaces.

J. Chem. Phys. 2002117, 10073-10080. text

 

39. He, S. G.; Lin, H.; Buerger, H.; Thiel, W.; Ding, Y.; Zhu, Q. S.;

Calculation of the Si-H stretching-bending overtones in SiHCl3 employing ab initio potential energy and dipole moment surfaces

J. Chem. Phys. 2002116, 105-111. text


38. Hu, S. M.; Ulenikov, O. N.; Bekhtereva, E. S.; Onopenko, G. A.; He, S. G.; Lin, H.; Cheng, J. X.; Zhu, Q. S.;

High resolution Fourier-transform intra-cavity laser absorption spectroscopy of D2O in the region of the 4nu1 + nu3 band

J. Mol. Spectrosc. 2002, 212, 89-95. text


37. He, S. G.; Lin, H.; Thiel, W.; Zhu, Q. S.;

Four-dimensional dipole moment surfaces and local mode vibrational band intensities of GeH4

Chem. Phys.Lett. 2001349, 131-136. text

 

36. Lin, H.; He, S.G.; Wang, X.G.; Yuan, L. F.; Buerger, H.; D′Eu, J.-F.; Reuter, N.; Thiel, W.;

The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces, and intensities.

Phys. Chem. Chem. Phys. 20013, 3506-3517. text


35. Lin, H.; Buerger, H.; Mkadmi, E. B.; He, S. G.; Yuan, L. F.; Breidung, J.; Thiel, W.; Huet, T. R.; Demaison, J.;

The Si-H stretching-bending overtone polyads of SiHF3: assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces.

J. Chem. Phys2001115, 1378-1391. text

 

34. Lin, H.; Buerger, H.; He, S. G.; Yuan, L. F.; Breidung, J.; Thiel, W.;

Overtones of the Si-H stretching-bending polyad in SiHD3: internal coordinate force field, ab initio dipole moment surfaces, and band intensities.

J. Phys. Chem. A 2001105, 6065-6072. text

 

33. He, S. G.; Yuan, L. F.; Lin, H.; Wang, X. G.;

Study of the perpendicular band intensities of the CH chromophore in CHCl3, CHBr3, and CHI3 with three-dimensional dipole moment surface from density functional calculations

J. Phys. Chem. A 2001105, 8428-8433. text

 

32. Lin, H.; Yuan, L. F.; He, S. G.; Wang, X. G.;

Band strengths for C-H stretching polyads of CHBr3 calculated by use of two-dimensional electric dipole moment surface from density functional theory

J. Chem. Phys. 2001114, 8905-8912. text

 

31. He, S. G.; Zheng, J. J.; Hu, S. M.; Lin, H.; Ding, Y.; Wang, X. H.; Zhu, Q. S.;

The stretching vibrational overtone spectra of PH3: local mode vibrational analysis, dipole moment surfaces from density functional theory and band intensities

J. Chem. Phys. 2001, 114, 7018-7026. text

 

30. Zheng, J. J.; Ulenikov, O. N.; Onopenko, G. A.; Behtereva, E. S.; He, S. G.; Wang, X. H.; Hu, S. M.; Lin, H.; Zhu, Q. S.;

Study of the vibration-rotation bands belonging to the nu1 + nu2 / 2 + nu3 = 3.5 polyad of the D2O molecule.

Mol. Phys.2001, 99, 931-937. text


29. Lin, H.; Yuan, L. F.; He, S. G.; Wang, X. G.; Zhu, Q. S.;

The ab initio calculated dipole moment surface and overtone relative intensities of CH chromophore in CHCl3.

J. Chem. Phys. 2000112, 7484-7489. text

 

28. Lin, H.; Yuan, L. F.; He, S. G.; Wang, X. G.;

Calculating relative intensities for CH stretching polyads of CHI3 with ab initio dipole moment surface

Chem. Phys. Lett. 2000332, 569-575. text

 

27. Hou, J. G.; Yang, J. L.; Wang, H. Q.; Li, Q. X.; Zeng, C. G.; Lin, H.; Chen, D. M.; Zhu, Q. S.;

Comment on ″Identifying molecular orientation of individual C60 molecules on Si(111)-(7x7) surfaces″ - Hou et al. reply.

Phys. Rev. Lett. 2000, 85, 2654-2654. text

 

26. Wang, X. H.; Lin, H.; Chen, X. Y.; Wang, X. G.; Wang, D.; Deng, K.; Zhu, Q. S.;

Coriolis interaction parameters of the (n100;F2) states of GeH4.

Mol. Phys. 200098, 1409-1413. text


25. Cheng, J. X.; Lin, H.; Hu, S. M.; He, S. G.; Zhu, Q. S.; Kachanov, A. A.;

Infrared intra-cavity laser absorption spectroscopy with a continuous-scan Fourier transform interferometer.

Appl. Opt. 200039, 2221-2229. text

 

24. Chen, X. Y.; Lin, H.; Wang, D.; Wang, X. G.; Zhu, Q. S.;

Spectroscopic study of local mode (4000) overtone of GeH4

J. Mol. Struct. 2000, 517, 41-51. text

 

23. Hu, S. M.; Lin, H.; Cheng, J. X.; He, S. G.; Zhu, Q. S.; Kachanov, A. A.;

High sensitivity and high resolution Fourier-transform intra-cavity laser absorption spectroscopy (FT-ICLAS).

Proceedings of SPIE20004063264-268. text


22. He, S. G.; Ulenikov, O. N.; Onopenko, G. A.; Behtereva, E. S.; Wang, X. H.; Hu, S. M.; Lin, H.; Zhu, Q. S.;

High resolution Fourier transform spectrum of the D2O molecule in the region of the second triad of the interacting vibrational states.

J. Mol. Spectrosc. 2000200, 34-39. text

 

21 Wang, X. H.; Ulenikov, O. N.; Onopenko, G. A.; Behtereva, E. S.; He, S. G.; Hu, S. M.; Lin, H.; Zhu, Q. S.;

High resolution study of the first Hexade of the D2O.

J. Mol. Spectrosc. 2000200, 25-33. text


20. Hu, S. M.; Ulenikov, O. N.; Onopenko, G. A.; Behtereva, E. S.; Wang, X. H.; He, S. G.; Lin, H.; Zhu, Q. S.;

High-resolution study of strongly interacting vibrational bands of HDO in the region 7600 - 8100 cm−1

J. Mol. Spectrosc. 2000203, 228-234. text

 

19. Ulenikov, O. N.; He, S. G.; Onopenko, G. A.; Behtereva, E. S.; Wang, X. H.; Hu, S. M.; Lin, H.; Zhu, Q. S.;

High resolution study of the nu1 + n2 / 2 + n3 = 3 polyad of strongly interacting vibrational bands of D2O.

J. Mol. Spectrosc.2000, 204, 216-225. text


18. Lin, H.; Wang, D.; Yuan, L. F.; Zhu, Q. S.;

Nonlinearity of the dipole moment surface and intensities anomaly of CHCl3

Chinese Phys. Lett. 200017, 13-15. text

 

17. Lin, H.; Ulenikov, O. N.; Olechnovitch, I.; Wang, D.; Chen, X. Y.; Hao, L. Y.; Zhu, Q. S.;

Local mode spectroscopic study of the AsH3 molecule: The perturbed (500) local mode overtone.

Chinese Phys. 20009, 113-118. text

 

16. Hu, S. M.; He, S. G.; Lin, H.; Cheng, J. X.; Wang, X. H.; Zheng, J. J.; Cheng, G. S.; Zhu, Q. S.;

High-resolution Fourier transform intra-cavity laser absorption spectroscopy: method and application.

Acta Physica Sinica, Chinese Phys. Soc. 200049, 1435-1440. text

 

15. Chen, X. Y.; Lin, H.; Wang, D. Zhu, Q. S.;

False Lines due to folding in Fourier transform spectroscopy.

Chinese J. Chem. Phys. 200013, 129-134. text

 

14. Hou, J. G.; Yang, J. L.; Wang, H. Q.; Li, Q. X.; Zeng, C. G.; Lin, H.; Chen, D. M.; Zhu, Q. S.;

Identifying molecular orientation of individual C60 molecules on Si(111)-(7x7) surfaces.

Phys. Rev. Lett. 199983, 3001-3004. text

 

13. Lin, H.; Yuan, L. F.; Zhu, Q. S.;

Local mode overtone intensities of SiH4 and GeH4 by bond dipole model with ab initio calculated dipole moment surface.

Chem. Phys. Lett. 1999308, 137-142. text

 

12. Hu, S. M.; Lin, H.; He, S. G.; Cheng, J. X.; Zhu, Q. S.;

Fourier-transform intra-cavity absorption spectroscopy of HOD v(OD) = 5 overtone.

Phys. Chem. Chem. Phys. 1999, 13727-3730. text

 

11. Zhou, Z. Y.; Zhu, Q. S.; Lin, H.;

High-resolution spectroscopic study of H280Se in the v(stretch) = 5 and 6 local-mode pairs states.

Mol. Phys. 199997, 503-510. text

 

10. Deng, K.; Wang, X. G.; Lin, H.; Wang, D.; Zhu, Q. S.;

High resolution spectroscopic study of CH3D in the region of 5900 - 6100 cm−1

Mol. Phys. 199997, 787-796. text

 

9. Wang, D.; Lin, H, Wang, X. G.; Zhu, Q. S.;

High resolution spectroscopic study of arsine in the region 6000 - 6500 cm−1

Spectrochim. Acta A 199955, 109-119. text

 

8. Lin, H.; Wang, D.; Chen, X. Y.; Wang, X. G.; Zhou, Z. P.; Zhu, Q. S.;

Absorption intensity of stretching vibration states of silane and germane

J. Mol. Spectrosc.1998192, 249-256. text


7. Yang, S. F.; Lin, H.; Wang, D.; Zhu, Q. S.;

High resolution vibration-rotation spectra of arsine local mode (110 A1/E) band

J. Chem. Soc. Faraday Trans. 199894, 1397-1402. text


6. Ulenikov, O. N.; Onopenko, G. A.; Lin, H.; Zhang, J.; Zhou, Z. Y.; Zhu, Q. S.; Tolchenov, R. N.;

Joint rotational analysis of twenty four bands of the H280Se molecule

J. Mol. Spectrosc. 1998189, 29-39. text

 

5. Cheng, J. X.; Wang, X. G.; Lin, H.; Zhu, Q. S.;

The high resolution spectrum of AsH3 (400) local mode state: symmetry reduction and rotational re-quantization.

Spectrochim. Acta A 199854, 1947-1960. text


4. Lin, H.; Wang, X. G.; Yang, S. F.; Hu, S. M.; Zhu, Q. S.;

Study of an intra-cavity laser absorption spectrometry incorporated with the Fourier transform spectrometry.

Chinese J. Laser A 199825, 1008-1012.

 

3. Cheng, J. X.; Xu, R. X.; Shi, Q.; Lin, H.; Zhu, Q. S.;

Selective bond-breaking in a polyatomic molecule

Chinese J. Chem. Phys.199811, 516-520.

 

2. Lin, H.; Ulenikov, O. N, Yurchinko, S.; Wang, X. G.; Zhu, Q. S.;

High-resolution spectroscopic study of the local mode (310) combination band system of AsH3

J. Mol. Spectrosc.1997, 187, 89-96. text


1. Cheng, J. X.; Wang, X. G.; Lin, H.; Zhu, Q. S.;

Symmetry reduction and rotational re-quantization of symmetric top molecules at the local mode limit.

Chinese Phys. Lett.199714, 656-659. text

 

Papers Submitted or in Preparation

 

N/A


Invited Book Chapters

5. Duster, A.; Garza, C.; Lin, H.

Adaptive partitioning QM/MM dynamics simulations for substrate uptake, product release, and solvent exchange.

In Voth, G. A. ed. Computational Approaches for Studying Enzyme Mechanism, or the "Methods in Enzymology" series, 2016, pp 342-358, published by Elsevier: Cambridge, MA. DOI: 10.1016/bs.mie.2016.05.019 text


4. Pezeshki, S., Lin, H.

Recent developments in adaptive QM/MM

In Rivail, J.-L.; Ruiz-Lopez M.; Assfeld, X. eds. Quantum Modeling of Complex Molecular Systems, or the "Challenges and Advances in Computational Chemistry and Physics" series, 2015, published by Springer Nature: New York, NY, pp 93-114, DOI:10.1007/978-3-319-21626-3_3text


3. Dahlke, E. E.; Leverentz, H. R.; Lin, H.; Truhlar, D. G.;

Electrostatically embedded many-body expansion for large systems

In Manby, F. ed. Accurate Condensed-Phase Electronic Structure Theory, or the ″Computation in Chemistry″ series, edited by Gill, P., 2010, 105-127, published by CRC Press, Taylor and Francis:Boca Raton, FL. text


2. Yurchenko, S. N.; Zheng, J. J.; Thiel, W.; Carvajal, M.; Lin, H.; Jensen, P.;

Theoretical quantitative spectroscopy: Computer simulation of molecular spectra.

In Perrin, A. et al.(eds.), Remote sensing of the atmosphere for environmental security2006, 171-183, published by Springer: Dordrecht, NL. text


1. Yurchenko, S. N.; Thiel, W.; Carvajal, M.; Lin, H.; Jensen, P.;

Rotation-vibration motion of pyramidal XY3 molecules described in the Eckart frame: the calculation of intensities with application to NH3.

Adv. Quantum Chem200548, 209-238. text


Conference/Seminar Contributions

 

Oral/Seminar Presentations:

42. Lin, H.; Adaptive-Partitioning for Dynamics Simulations. 252nd American Chemical Society National Meeting, Philadelphia, PA, Aug. 21-25, 2016. (Invited Talk)

41. Lin, H.; Adaptive Multiscale Modeling of Proton Transport. Telluride Workshop: Proton Transfer in Biology, Telluride, CO, Jul. 12-16, 2016. (Invited Talk)

40. Lin, H.; Adaptive Multiscale Modeling of Solvation and Transport. Inorganic Chemistry Group Seminar, University of Utrecht, Netherlands, Jun. 15, 2016. (Invited Talk)

39. Lin, H.; Adaptive QM/MM Scheme for Simulations of Ion Solvation and Transport. Theoretical Chemistry Group Seminar, Max-Planck Institute for Carbon Research, Muelheim an der Ruhr, Germany, Jun. 13, 2016. (Invited Talk)

38. Lin, H.; Multiscale Modeling of Ion Solvation and Transport. Chemistry Department Seminar, University of Bergen, Bergen, Norway, Jun. 9, 2016. (Invited Talk)

37. Lin, H.; Ion Solvation by QM/MM: Flexible Boundary and Adaptive Partitioning. Physical Chemistry Seminar, Purdue University, West Lafatyette, IN, Oct 21, 2015. (Invited Talk)

36. Lin, H.; Chemical Insights for Biological Phenomena by Computer Modeling and Simulations. Seminar in the STEM/Pre-Health Preview Day, University of Colorado Denver, Oct. 16, 2015. (Invited Talk)

35. Lin, H.; Simulations of Membrane Proteins. Seminar in the Structural Biology and Biochemistry Program, University of Colorado Denver Anschutz Medical Campus, Denver, CO, Sep. 9, 2015. (Invited Talk)

34. Lin, H.; Unconventional QM/MM: Flexible-boundary and Adaptive-Partition. Seminar in Institute of Chemistry, Chinese Academic of Sciences, Beijing, China, June 10, 2015. (Invited Talk)

33. Pezeshki, S.; Lin, H.; Adaptive-partitioning QM/MM dynamics simulations of proton transfer, 249th American Chemical Society National Meeting, Denver, CO, Mar. 22-25, 2015. (Contributed Talk)

32. Pezeshki, S.; Lin, H.; Molecular dynamics by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems. 249th American Chemical Society National Meeting, Denver, CO, Mar. 22-25, 2015. (Contributed Talk)

31. Lin, H.; Chemical Insights for Biological Phenomena by Computer Modeling and Simulations. Seminar in the Chemistry Department, Metro State University of Colorado, Apr. 18, 2014. (Invited Talk)

30. Lin, H.; Toward the Open-Boundary QM/MM Dynamics Simulations. DFT-based Multi-layer Methods workshop, Lorentz Center, University of Leiden, Leiden, the Netherlands, Aug. 19-23, 2013. (Invited Talk)

29. Lin, H.; Toward the Next Generation QM/MM: Partial Charge Transfer and Adaptive Partition. Physical Chemistry Seminar in the Chemistry Department, University of Colorado at Boulder, Apr. 5, 2013. (Invited Talk)

28. Lin, H.; Open-boundary QM/MM: Partial Charge Transfer and Adaptive Partition. Seminar in the Department of Chemistry and Pharmaceutical Sciences, VU University Amsterdam, Amsterdam, the Netherlands, Oct. 30, 2012. (Invited Talk)

27. Lin, H.; Multiscale and Multilevel Simulations of Biological Systems. Seminar in the Chemistry Department, Jacobs University Bremen, Germany, Oct. 24, 2012. (Invited Talk)

26. Lin, H.; Beyond Conventional QM/MM: Potential & Dynamics. Seminar in the Chemistry Department, University of Stuttgart, Germany, Oct. 16, 2012. (Invited Talk)

25. Lin, H.; Unconventional QM/MM: Flexible boundary and Adaptive Partition. Theoretical Chemistry Group Seminar, Max-Planck Institute for Carbon Research, Muelheim an der Ruhr, Germany, Oct. 4, 2012. (Invited Talk)

24. Lin, H.; Multiscale and Multilevel Modeling and Simulations in the Condensed Phase. Seminar in the Chemistry Department, University of Bergen, Norway, Sept. 26, 2012. (Invited Talk)

23. Pezeshki, S.; Lin, H.; Sodium Ion Translocation through the Gramicidin A Channel by QM/MM Simulations. ACS Rocky Mountain Regional Meeting, Westminster, CO, Oct. 17-20, 2012 (Contributed Talk)

22. Pezeshki, S.; Lin, H.; Adaptive-Partitioning QM/MM Simulations of Proton Hopping between Hydronium Ion and Water Molecules. ACS Rocky Mountain Regional Meeting, Westminster, CO, Oct. 17-20, 2012 (Contributed Talk)

21. Lin, H.; Multi-scale and Multi-level Modeling for Condensed-Phase. Invited Leader of Discussion, Gordon Conference of Computational Chemistry 2012, Mountain Snow, VA, Jul. 22-27, 2012

20. Lin, H.; QM/MM: An Efficient Computational Tool for Studying Enzymatic Reactions. Seminar at the National Renewable Energy Laboratory, Golden, CO, Mar. 1, 2012 (Invited Talk)

19. Lin, H.; Molecular Dynamics Simulations of Biomolecules by Open-boundary QM/MM. Seminar at the Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, NIH, Bethesda, MD, Nov. 9-11, 2011 (Invited Talk)

18. Pezeshki, S.; Lin, H.; Open-boundary QM/MM for Enzyme Simulations. Symposium of Computational Enzymology: From Mechanistic Understanding to Inhibitor and Biocatalyst Design at the 43rd IUPAC World Chemistry Congress (IUPAC 2011), San Juan, Puerto Rico, Jul 31 - Aug 5, 2011 (Invited Talk)

17. Pezeshki, S.; Lin, H.; Multiscale Simulations by Open-boundary QM/MM. Symposium of New Frontier of Combined Quantum Mechanical Molecular Mechanical Methods: Theory and Applications in Chemistry and Biology in the 42nd ACS Central Regional Meeting at Indianapolis, IN, Jun. 8-10, 2011 (Invited Talk)

16. Lin, H.; Multiscale Simulations of Large-Size Reactive Systems by Combining Quantum Mechanics and Molecular Mechanics. Physical Chemistry Seminar in the Chemistry Department, Colorado State University, May. 6, 2011 (Invited Talk)

15Lin, H.; Multiscale simulations of large-size reactive systems by combining quantum mechanics and molecular mechanics. Computational Chemistry Group Seminar at the Institute of Chemistry, Chinese Academic of Sciences, Beijing, China, June 1, 2010. (Invited Talk)

14Lin, H.; Multiscale simulations of large-size reactive systems by combining quantum mechanics and molecular mechanics. Group Seminar at the Institute of Intelligent Machines, Chinese Academic of Sciences, Hefei, China, May 31, 2010. (Invited Talk)

13Lin, H.; Multiscale simulations of large-size reactive systems by combining quantum mechanics and molecular mechanics. Group Seminar at the Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, China, May 27, 2010. (Invited Talk)

12Lin, H.; Testosterone hydroxylation by cytochrome P450 3A4. Computational Chemistry Program Seminar at the Chemistry Department, Xiamen University, Xiamen, China, May 26, 2010. (Invited Talk)

11Lin, H.; Flexible-boundary QM/MM: Partial charge transfer between the QM and MM subsystems. Computational Chemistry Group Seminar at the University of Minnesota, Minneapolis, MN, May 18-22, 2009. (Invited Talk)

10Lin, H. Flexible-boundary QM/MM: Adaptive partition and partial charge transfer between QM and MM subsystems. Quantum Theory Project Seminar, University of Florida, Gainesville, FL, April 15-17, 2008. (Invited Talk)

9Lin, H.: Understand biochemical processes at the atomic level. Program in Biomolecular Structure Seminar, School of Medicine, University of Colorado Denver, Denver, CO, October 5, 2007. (Invited Talk)

8. Lin, H.; Zhang, Y.; Truhlar, D. G.: Self-consistent polarization of the boundary in the redistributed charge and dipole scheme for combined QM/MM calculations. 234st ACS National Meeting, 2007, Boston, MA, August 19 - 23, 2007. (Contributed Talk)

7. Lin, H.; Truhlar, D. G.: Toward more realistic simulations for large-size reactive systems by combining quantum mechanics and molecular mechanics. NWChem Meeting 2007, Richland, WA, January 25-26, 2007. (Invited Talk)

6. Truhlar, D. G.; Zhao, Y.; Schultz, N.; Cramer, C.; Kelly1, C.; Chamberlin, A.; Tischchenko, O.; Lin, H.: Density Functional Calculations. AIChE 2006 Annual Meeting, San Francisco, CA, November 11-17, 2006. (Invited Talk)

5. Lin, H.; Zhao, Y.; Truhlar, D. G. (2006): Multi-configuration molecular mechanics based on combined quantum mechanical and molecular mechanical calculations. 231st ACS National Meeting, 2006, Atlanta, GA, March 26 - 30, 2006. (Contributed Talk)

4Lin, H.: An accurate and efficient computational tool for understanding enzymatic reactions. Center for Computational Mathematics Seminar, Department of Mathematics, University of Colorado Denver, Denver, CO, February 27, 2006. (Invited Talk)

3. Lin, H.; Zhao, Y.; Ellingson, B. A.; Pu, J.; Truhlar, D. G. (2004): Carbon-13 kinetic isotope effects of importance to atmospheric science and their temperature dependences. 228th ACS National Meeting, 2004, Philadelphia, PA, August 21 - 26, 2004. (Contributed Talk)

2. Lin, H. (2001): Overtone intensities of Si-H stretching-bending polyads of SiHD3 and SiHF3. SPHERS Network Meeting, Uhldingen-Muehlhofen, Germany, May 27 - 29, 2001. (Contributed Talk)

1. Lin, H. (2000): Overtone intensities of XH (X = C and Si) chromophores in some small molecules. Workshop on Reductions of the Rovibrational Hamiltonian, Oberwolfach, Germany, September 28 - October 1, 2000. (Contributed Talk)

 

 

Posters/Book-Abstracts:

58. Schreyer, L.; Addassi, M.; Johannesson, B.; Lin, H. Modeling vapor transport through partially saturated porous media at the pore scale using chemical potential. Poster at the fall 2016 American Geophysical Union Meeting, San Francisco, CA, Dec. 11-18, 2016.

57. Lin, H. On the mysterious proton transfer through CLC antiporters. Poster at the 2016 Dreyfus Foundation Teacher-Scholar Symposium: Research Frontiers in the Chemical Sceinces, New York, NY, Oct. 28, 2016.

56. Garza, C.; Duster, A.; Lin, H. QM/MM molecular dynamics simulations of proton transfer in EcCLC chloride/proton antiporter. Poster at the 2016 Society for Advancement of Chicanos/Hispanics and Native Americans in Science (SACNAS) National Conference, Long Beach, CA, Oct. 13-15, 2016.

55. Chon, N.; Shin, E.; Lin, H. A computational study of CtBP1-peptide complex. Poster at the 19th Research and Creative Activities Symposium, University of Colorado Denver, Apr. 29, 2016.

54. Duster, A.; Lin, H. Parallel adaptive-partitioning algorithms for multiscale molecular dynamics simulations. Poster at the 19th Research and Creative Activities Symposium, University of Colorado Denver, Apr. 29, 2016.

53. Garza, C.; Duster, A.; Lin, H. Combined QM/MM dynamics simulations of proton transfer in E. coli CLC chloride ion transport proteins. Poster at the 19th Research and Creative Activities Symposium, University of Colorado Denver, Apr. 29, 2016.

52. Zarecki, M.; Wang, H.; Lin, H. A molecular dynamics study of the effects of protein thermal fluctuations on electron transfer within the photosynthetic reaction center of the bacterium Rhodopseudomonas viridis. Poster at the 19th Research and Creative Activities Symposium, University of Colorado Denver, Apr. 29, 2016.

51. Henderson, J.; Merrill, D.; Chon, N.; Shin, E.; knight, J.; Lin, H. Binding of granuphilin C2A domain to memberane by molecular simulations. Poster at the 19th Research and Creative Activities Symposium, University of Colorado Denver, Apr. 29, 2016.

50. Miller, D.; Duster, A.; Garza, C.; Lin, H. Proton transfer via Grotthuss shuttling mechanism through carbon nanotube. Poster at the 19th Research and Creative Activities Symposium, University of Colorado Denver, Apr. 29, 2016.

49. Waston-Siriboe A.; Henderson, J.; Osterberg, J. R.; Giardina, D. T.; DeLima, M.; Line, H.; Knight, J.  Multivalent membrane lipid targeting by the calcium-independent C2A domain of granuphilin: Evidence from computation abd experiment. Poster at the 60th Annual Meeting of Biophysical Society, Baltimore, MD,
Los Angeles, CA, Feb. 27-Mar. 2, 2016.

48. Garza, C.; Duster, A.; Davis, C.; Lin, H. Combined QM/MM dynamics simulations of proton transfer in E. Coli CLC chloride/proton antiporter. Poster at the 60th Annual Meeting of Biophysical Society, Los Angeles, CA, Feb. 27-Mar. 2, 2016.

47. Chon, N. L.Henderson, J.; Osterberg, J. R.; Khan, H.; Reuter, N.; Knight, J.; Lin, H. Ca2+-induced membrane associations of synaptotagmin 1 and 7: Insights from molecular dynamics simulations. Poster at the 2015 Butcher Symposium, Westminster, CO, Nov. 6, 2015.

46. Pezeshki, S.; Duster, A.; Lin, H. Molecular dynamics simulations of proton hopping by adaptive-partitioning QM/MM. Poster at the 15th International Congress of Quantum Chemistry (ICQC), Beijing, China, Jun. 8-13, 2015.

45Duster, A.; Lin, H. Parameterization of semiempirical methods to reproduce proton transfer to and from glutamic and aspartic amino acids. Poster at the 18th Research and Creative Activities Symposium, University of Colorado Denver, Apr. 17, 2015.

44Chon, N. L.Henderson, J.; Osterberg, J. R.; Khan, H.; Reuter, N.; Knight, J.; Lin, H. Ca2+-induced membrane associations of synaptotagmin 1 and 7 C2A domains: Molecular dynamics simulations. Poster at the 18th Research and Creative Activities Symposium, University of Colorado Denver, Apr. 17, 2015.

43Davis, C.; Pezeshki, S.; Garza, C.; Lin, H. Combined QM/MM study of the translocation of chloride ions through Escherichia coli chloride ion transporters. Poster at the 2014 Research and Creative Activities Symposium, University of Colorado Denver, Apr. 17, 2015

42Chon, N. L.Henderson, J.; Knight, J.; Lin, H. Comparisons of synaptotagmin 1 and synaptotagmin 7 C2A domains in membrane associations by molecular dynamic simulations. Poster at the 249th American Chemical Society National Meeting, Denver, CO, Mar. 22-25, 2015.

41Davis, C.; Pezeshki, S.; Garza, C.; Lin, H. Study of the translocation of chloride ions through Escherichia coli transporters using the combined QM/MM method. Poster at the 249th American Chemical Society National Meeting, Denver, CO, Mar. 22-25, 2015.

40Boo, A.Osterberg, J. R.; Maynard, F.; Chon, N. L.; Lin, H.; Knight, J. Docking model of synaptotagmin 7 C2A via electron paramagnetic response. Poster & Talk at the 249th American Chemical Society National Meeting, Denver, CO, Mar. 22-25, 2015

39. Davis, C.; Pezeshki, S.; Garza, C.; Lin, H. Combined QM/MM study of the translocation of chloride ions through Escherichia coli chloride ion transporters. Poster at the 2015 Annual Meeting of Biophysical Society, Baltimore, MD, Feb. 7-11, 2015

38Chon, N. L.; Henderson, J.; Osterberg, J. R.; Khan, H.; Reuter, N.; Knight, J.; Lin, H. Membrane association of synaptotagmin 7 C2A domain by molecular dynamics simulations. Poster at the 2015 Annual Meeting of Biophysical Society, Baltimore, MD, Feb. 7-11, 2015

37. Davis, C.; Pezeshki, S.; Lin, H. Will charge delocalization of chloride ions offset the need for large-scale conformational changes of the ClC protein in ion translocation? Poster at the 2014 Research and Creative Activities Symposium, UC-Denver, Apr. 25, 2014

36. Henderson, J.Chon, N. L.; Knight, J.; Lin, H. Associations of the C2A domains of synaptotagmins 1 and 7 with membranes by molecular dynamics simulations. Poster at the 2014 Research and Creative Activities Symposium, UC-Denver, Apr. 25, 2014.

35. Chon, N. L.; Lee, S.; Lin, H. A theoretical study of temperature dependence of cluster formation from sulfuric acid and ammonia. Poster at the 2014 Research and Creative Activities Symposium, UC- Denver, Apr. 25, 2014.

34. Davis, C.; Pezeshki, S.; Lin, H. Steered molecular dynamics simulations of Escherichia coli ClC chloride ion transporter.Poster at the 2013 Gamma Sigma Epsilon National Chemistry Honor Society's Biennial Convention, Frostburg, MD, Oct. 11-13, 2013.

33. Chon, N. L.; Lee, S.; Lin, H. A density functional theory study of temperature dependence of cluster formation from sulfuric acid and ammonia. Poster at the 2013 American Geophysical Union Meeting, San Francisco, CA, Dec. 9-13, 2013.

32. Tyk, L.; Johnson-Sasso, C.; Julian, L.; Lin, H. Structure-based design of small molecule inhibitors of Mcl-1 protein. Poster at the 2013 Research and Creative Activities Symposium, University of Colorado Denver, Apr. 19, 2013.

31. Chon, N. L.Kim, E.; Pezeshki, S.; Reed, S. M.; Lin, H. Interactions between the human C-Reactive Protein and lipid-coated nanoparticles. Poster at the 2013 Research and Creative Activities Symposium, University of Colorado Denver, Apr. 19, 2013.

30. Church, J.; Pezeshki, S.; Lin, H. Interactions between chloride ions and amino acids. Poster at the ACS Rocky Mountain Regional Meeting, Westminster, CO, Oct. 17-20, 2012

29Chon, N. L.; Lee, S.; Lin, H. Binding energy of ammonia-sulfuric acid clusters in atmospheric nucleation. Poster at the ACS Rocky Mountain Regional Meeting, Westminster, CO, Oct. 17-20, 2012

28. Chon, N. L.; Kim, E.; Pezeshki, S.; Reed, S.; Lin, H. Interactions between the human C-reactive protein and lipid-coated nanoparticles. Poster at the ACS Rocky Mountain Regional Meeting, Westminster, CO, Oct. 17-20, 2012

27Tyk, L.Johnson-Sasso, C.; Julian, L.; Lin, H. Structure-based design of small molecule inhibitors of Mcl-1 protein. Poster at the ACS Rocky Mountain Regional Meeting, Westminster, CO, Oct. 17-20, 2012

26Davis, C.; Pezeshki, S.; Lin, H. Molecular dynamics simulations of Escherichia coli CLC chloride ion transporters with different protonation states of critical residues. Poster at the ACS Rocky Mountain Regional Meeting, Westminster, CO, Oct. 17-20, 2012

25. Chon, N.; Kim, E. ; Lin, H.; Molecular dynamics simulations of the human C-reactive protein. Poster at the 15th Annual Research and Creative Activities Symposium, UC-Denver, April 27, 2012.

24. Pezeshki, S.; Lin, H. Steered molecular simulations by adaptive partitioning QM/MM. Poster at the 242nd ACS National Meeting, Denver, CO, Aug. 28-Sept. 1, 2011

23. Smith, M.; Lin, H. Charge delocalization upon chloride ion binding in ClC chloride ion channels/transporters.Poster at the 242nd ACS National Meeting, Denver, CO, Aug. 28-Sept. 1, 2011

22. Zhang, Y.; Lin, H. Partial charge transfer across the QM/MM boundary: Flexible-boundary QM/MM calculations.Poster at the 241st ACS National Meeting, Anaheim, CA, Mar. 26-31, 2011

21Smith, M.; Lin, H. Quantum effect can be important to chloride ion channel/transporter mechanism: A computational study.14th Annual Research and Creative Activities Symposium, UC-Denver, May 15, 2011 (Oral Presentation)

20Kim, K.; Lin, H. Computational study of gold-thiol complexes and their implication on nanotoxicity.Poster at the 14th Annual Research and Creative Activities Symposium, UC-Denver, May 15, 2011

19. Zhang, Y.; Lin, H.; Partial charge transfer across the QM/MM boundary: Flexible-boundary QM/MM calculations. International Symposium on Theoretical and Computational Chemistry, Muelheim an der Ruhr, Germany, February 28 - March 2, 2010. (Poster)

18. Zhang, Y.; Lin, H.; Quantum tunneling in testosterone 6β-hydroxylation by cytochrome P450. International Symposium on Theoretical and Computational Chemistry, Muelheim an der Ruhr, Germany, February 28 - March 2, 2010. (Poster)

17. Zhang, Y.; Lin, H. Flexible-boundary QM/MM: Partial charge transfer between the QM and MM subsystems. IMA Annual Program Year Workshop: Molecular Simulations: Algorithms, Analysis, and Applications, Minneapolis, MN, May 18-22, 2009 (Poster)

16Levy, J.Ader, L.; Lin, H. Theoretical modeling of binding affinity of alcohol with odorant-binding protein. 12th Annual Research Creative Activities Symposium, University of Colorado Denver, Denver, CO, April 25, 2009. (Poster)

15Zhang, Y.; Lin, H. Flexible-boundary QM/MM: Partial charge transfer between the QM and MM subsystems. IWoM3 2009 - International Workshop on Multiscale Materials Modeling, Berlin, Germany, March 10 - 13, 2009 (Poster)

14Morisetti, P.; Lin, H. Computational study of metformin binding to insulin receptor. 1st Annual STEMapalooza, Denver, Oct. 24-25, 2008. (Poster)

13Morisetti, P.; Lin, H. Anti-diabetes drug metformin binding to activated insulin receptor. 11th Annual Research Creative Activities Symposium, University of Colorado Denver, Denver, CO, April 11, 2008. (Poster)

12. Kim, J.; Morisetti, P.; Lin, H.; Docking testosterone in the active site of cytochrome P450 3A4: Simulations suggest protein conformational changes are critical to substrate binding.

Rocky Mountain Regional Meeting, Denver, CO, August 29 - September 1, 2007 (Poster)

11. Zhang, Y. Lin, H.; Hydrogen abstraction of testosterone by cytochrome P450 3A4: A computational investigation. Rocky Mountain Regional Meeting, Denver, CO, August 29-September 1, 2007 (Poster)

10. Yurchenko, S. N.; Carvajal, M.; Jensen, P.; Lin, H.; Thiel, W.; Vibrational energies of the ammonia molecule and its isotopomers calculated from high level ab initio surfaces. 17th International Conference on High Resolution Molecular Spectroscopy, Prague, Czech Republic, 2002 (Oral)

9. Carvajal, M.; Yurchenko, S. N.; Jensen, P.; Lin, H.; Thiel, W.; Analysis of the ammonia molecule in the MORBID approach based on high level ab initio surfaces. 5th Iberian Joint Meeting on Atomic and Molecular Physics, 2002 (Poster)

8. Schoeneboom, J. C.; Lin, H.; Reuter, N.; Thiel, W.; Cohen, S.; Ogliaro, F.; Shaik, S. Study of cytochrome P450 enzymes by combined quantum mechanical / molecular mechanical (QM/MM) calculations. 6th World Congress of Theoretically Oriented Chemists, Lugano, Switzerland, 2002 (Poster)

7. Hu, S. M.; Lin, H.; Cheng, J. X.; He, S. G.; Zheng, J. J.; Zhu, Q. S.; Bekhtreva, E. S.; Ulenikov, O. N.; Fourier-transform intra-cavity laser absorption spectroscopy study of the D2O molecule in the region of the 4nu1 + n3 band. 17th Colloquium on High Resolution Molecular Spectroscopy, Nijmegen, the Netherlands, 2001 (Poster)

6. Lin, H.; He, S. G.; Wang, X. G.; Yuan, L. F.; Buerger, H.; D'Eu, J.-F.; Reuter, N.; Thiel, W.; The vibrational overtones of SiH4 isotopomers. 17th Colloquium on High Resolution Molecular Spectroscopy, Nijmegen, the Netherlands, 2001 (Poster).

5. Lin, H.; Yuan, L. F.; Zhu, Q. S. Calculation of the local mode overtone intensities of silane and germane using four-dimensional dipole moment surfaces obtained from ab initio calculations. 16th International Conference on High Resolution Molecular Spectroscopy, Prague, Czech Republic, 2000 (Poster)

4. Hu, S. M.; Lin, H.; He, S. G.; Wang, X. H.; Zheng, J. J.; Zhu, Q. S.; Kachanov, A. A. Measurement of integrated line intensities by Fourier transform intra-cavity laser absorption spectroscopy (FT-ICLAS). 16th International Conference on High Resolution Molecular Spectroscopy, Prague, Czech Republic, 2000 (Poster)

3. Bekhtereva, E. S.; Ulenikov, O. N.; Onopenko, G. A.; Hu, S. M.; He, S. G.; Wang, X. H.; Lin, H.; Zhu, Q. S. High resolution analysis of the = 3 and = 3.5 (= nu1 + n2 / 2 + n3) polyads of the D2O molecule. 16th International Conference on High Resolution Molecular Spectroscopy, Prague, Czech Republic, 2000 (Poster)

2. Ulenikov, O. N.; Onopenko, G. A.; Bekhtereva, E. S.; Hu, S. M.; He, S. G.; Wang, X. H.; Lin, H.; Zhu, Q. S. High resolution study of strongly interacted vibrational bands of HDO in the region of 7600 - 8100 cm-1. 16th International Conference on High Resolution Molecular Spectroscopy, Prague, Czech Republic, 2000 (Poster)

1. Hu, S. M.; Lin, H.; Cheng, J. X.; He, S. G.; Zhu, Q. S.; Kachanov, A. A. High sensitivity and high resolution Fourier-transform intra-cavity laser absorption spectroscopy (FT-ICLAS). XIII International Symposium and School on High Resolution Molecular Spectroscopy (HighRus-99), Tomosk, Russia, 1999 (Poster)

 

 

Dissertations

 

Dissertation for Ph. D. Degree:

The intensities of the local mode overtones of the XH4type molecules and Fourier transform intra-cavity laser absorption spectroscopy. (University of Science and Technology of China, Hefei, May, 1998)

 

Dissertation for M. S. Degree:

A multi-task 100 MHz sampling-rate logic analyzer. (University of Science and Technology of China, Hefei, July, 1995)

 

 

Computational Programs

4. QMMM

Hai Lin, Yang Zhang, Soroosh Pezeshki

Department of Chemistry, 
University of Colorado Denver, Denver, CO 80217, USA

Bo Wang, and Donald G. Truhlar 
Department of Chemistry and Supercomputing Institute, 
University of Minnesota, Minneapolis, MN 55455-0431, USA

3. MBPAC

Hannah Leverentz, Erin Dahlke, Hai Lin, Bo Wang, Jeremy Tempkin, Helena Qi, and Donald G. Truhlar

Department of Chemistry and Supercomputing Institute, 
University of Minnesota, Minneapolis, MN 55455-0431, USA

2. MCSI (MC-TINKER)

Oksana Tishchenko, Masahiro Higashi, Titus V. Albu, Jose C. Corchado, Yongho Kim, Jordi Villa, Jinhua Xing, Hai Lin, and Donald G. Truhlar

Department of Chemistry and Supercomputing Institute, 
University of Minnesota, Minneapolis, MN 55455-0431, USA

1. MC-TINKERATE

Titus V. Albu, Oksana Tishchenko, Jose C. Corchado, Yongho Kim, Jordi Villa, Jinhua Xing, Hai Lin, Masahiro Higashi, and Donald G. Truhlar

Department of Chemistry and Supercomputing Institute, 
University of Minnesota, Minneapolis, MN 55455-0431, USA

 

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