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Hai Lin - Publications

Affiliations: 
University of Colorado at Denver, Denver, CO, United States 
Area:
Computational Chemistry, Molecular Dynamics
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52 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Duster AW, Wang CH, Lin H. Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes. Molecules (Basel, Switzerland). 23. PMID 30154373 DOI: 10.3390/Molecules23092170  0.304
2018 Wang CH, Duster AW, Aydintug BO, Zarecki MG, Lin H. Chloride Ion Transport by theCLC Cl/HAntiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study. Frontiers in Chemistry. 6: 62. PMID 29594103 DOI: 10.3389/Fchem.2018.00062  0.354
2017 Duster AW, Lin H. On the Restrained Proton Indicator in Combined Quantum-Mechanics/Molecular-Mechanics Dynamics Simulations of Proton Transfer through a Carbon Nanotube. The Journal of Physical Chemistry. B. PMID 28820594 DOI: 10.1021/Acs.Jpcb.7B06657  0.305
2017 Duster AW, Wang C, Garza CM, Miller DE, Lin H. Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here? Wiley Interdisciplinary Reviews: Computational Molecular Science. 7. DOI: 10.1002/Wcms.1310  0.327
2015 Zhang Y, Lin H. Flexible-Boundary Quantum-Mechanical/Molecular-Mechanical Calculations:  Partial Charge Transfer between the Quantum-Mechanical and Molecular-Mechanical Subsystems. Journal of Chemical Theory and Computation. 4: 414-25. PMID 26620782 DOI: 10.1021/Ct700296X  0.323
2015 Pezeshki S, Lin H. Adaptive-Partitioning QM/MM for Molecular Dynamics Simulations: 4. Proton Hopping in Bulk Water. Journal of Chemical Theory and Computation. 11: 2398-2411. PMID 26575540 DOI: 10.1021/Ct501019Y  0.316
2015 Chon NL, Osterberg JR, Henderson J, Khan HM, Reuter N, Knight JD, Lin H. Membrane Docking of the Synaptotagmin 7 C2A Domain: Computation Reveals Interplay between Electrostatic and Hydrophobic Contributions. Biochemistry. 54: 5696-711. PMID 26333120 DOI: 10.1021/Acs.Biochem.5B00422  0.573
2015 Davis CR, Pezeshki S, Garza C, Lin H. Combined QM/MM Study of the Translocation of Chloride Ions through Escherichia Coli Chloride Ion Transporters Biophysical Journal. 108. DOI: 10.1016/J.Bpj.2014.11.2548  0.31
2015 Chon NL, Henderson J, Ryan Osterberg J, Khan H, Reuter N, Knight J, Lin H. Membrane Association of Synaptotagmin 7 C2A Domain by Molecular Dynamics Simulations Biophysical Journal. 108: 248a. DOI: 10.1016/J.Bpj.2014.11.1373  0.59
2014 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. Journal of Computational Chemistry. 35: 1778-88. PMID 25056247 DOI: 10.1002/Jcc.23685  0.343
2013 Wu X, Thiel W, Pezeshki S, Lin H. Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models. Journal of Chemical Theory and Computation. 9: 2672-86. PMID 26583861 DOI: 10.1021/Ct400224N  0.457
2010 Zhang Y, Lin H. Quantum tunneling in testosterone 6beta-hydroxylation by cytochrome P450: reaction dynamics calculations employing multiconfiguration molecular-mechanical potential energy surfaces. The Journal of Physical Chemistry. A. 113: 11501-8. PMID 19480428 DOI: 10.1021/Jp901850C  0.334
2007 Zhang Y, Lin H, Truhlar DG. Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations. Journal of Chemical Theory and Computation. 3: 1378-98. PMID 26633210 DOI: 10.1021/Ct7000107  0.413
2007 Ellingson BA, Pu J, Lin H, Zhao Y, Truhlar DG. 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. The Journal of Physical Chemistry. A. 111: 11706-17. PMID 17949061 DOI: 10.1021/Jp072843J  0.747
2007 Heyden A, Lin H, Truhlar DG. Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations. The Journal of Physical Chemistry. B. 111: 2231-41. PMID 17288477 DOI: 10.1021/Jp0673617  0.44
2007 Lin H, Truhlar DG. QM/MM: What Have We Learned, Where Are We, and Where Do We Go from Here? Cheminform. 38. DOI: 10.1007/S00214-006-0143-Z  0.408
2006 Lin H, Zhao Y, Tishchenko O, Truhlar DG. Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations. Journal of Chemical Theory and Computation. 2: 1237-54. PMID 26626833 DOI: 10.1021/Ct600171U  0.526
2006 Chakraborty A, Zhao Y, Lin H, Truhlar DG. Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H + C2H6 reaction. The Journal of Chemical Physics. 124: 044315. PMID 16460170 DOI: 10.1063/1.2132276  0.653
2005 Lin H, Truhlar DG. Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations. The Journal of Physical Chemistry. A. 109: 3991-4004. PMID 16833721 DOI: 10.1021/Jp0446332  0.443
2005 Yurchenko SN, Zheng J, Lin H, Jensen P, Thiel W. Potential-energy surface for the electronic ground state of NH3 up to 20,000 cm-1 above equilibrium. The Journal of Chemical Physics. 123: 134308. PMID 16223289 DOI: 10.1063/1.2047572  0.656
2005 Yurchenko SN, Carvajal M, Lin H, Zheng J, Thiel W, Jensen P. Dipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment. The Journal of Chemical Physics. 122: 104317. PMID 15836325 DOI: 10.1063/1.1862620  0.666
2005 Lin H, Zhao Y, Ellingson BA, Pu J, Truhlar DG. Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate change. Journal of the American Chemical Society. 127: 2830-1. PMID 15740100 DOI: 10.1021/Ja0434026  0.745
2005 Yurchenko SN, 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 Advances in Quantum Chemistry. 48: 209-238. DOI: 10.1016/S0065-3276(05)48014-4  0.516
2004 Schöneboom JC, Cohen S, Lin H, Shaik S, Thiel W. Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism. Journal of the American Chemical Society. 126: 4017-34. PMID 15038756 DOI: 10.1021/Ja039847W  0.518
2004 Lin H, Pu J, Albu TV, Truhlar DG. Efficient Molecular Mechanics for Chemical Reactions:  Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians The Journal of Physical Chemistry A. 108: 4112-4124. DOI: 10.1021/Jp049972+  0.63
2004 Lin H, Schöneboom JC, Cohen S, Shaik S, Thiel W. QM/MM Study of the Product−Enzyme Complex in P450camCatalysis The Journal of Physical Chemistry B. 108: 10083-10088. DOI: 10.1021/Jp0493632  0.503
2002 Schöneboom JC, 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 Journal of the American Chemical Society. 124: 8142-8151. PMID 12095360 DOI: 10.1021/Ja026279W  0.653
2002 Lin H, Thiel W, Yurchenko SN, Carvajal M, Jensen P. Vibrational energies for NH3 based on high level ab initio potential energy surfaces The Journal of Chemical Physics. 117: 11265-11276. DOI: 10.1063/1.1521762  0.5
2002 He S, Liu A, Lin H, Hu S, Zheng J, Hao L, Zhu Q. Study of the stretching vibrational band intensities of XH4 molecules employing four-dimensionalab initio(X=C and Sn) andeffective(X=C and Si) dipole moment surfaces The Journal of Chemical Physics. 117: 10073-10080. DOI: 10.1063/1.1520130  0.392
2002 He S, Lin H, Bürger H, Thiel W, Ding Y, Zhu Q. Calculation of the Si–H stretching–bending overtones in SiHCl[sub 3] employing ab initio potential energy and dipole moment surfaces The Journal of Chemical Physics. 116: 105. DOI: 10.1063/1.1417505  0.524
2002 Hu SM, Ulenikov ON, Bekhtereva ES, Onopenko GA, He SG, Lin H, Cheng JX, Zhu QS. High-Resolution Fourier-Transform Intracavity Laser Absorption Spectroscopy of D2O in the Region of the 4ν1+ν3 Band Journal of Molecular Spectroscopy. 212: 89-95. DOI: 10.1006/Jmsp.2002.8526  0.321
2001 ZHENG J, ULENIKOV ON, ONOPENKO GA, BEKHTEREVA ES, HE S, WANG X, HU S, LIN H, ZHU Q. High resolution vibration-rotation spectrum of the D2O molecule in the region near the 2ν1+ ν2+ ν3absorption band Molecular Physics. 99: 931-937. DOI: 10.1080/00268970010028854  0.559
2001 Lin H, Bürger H, MKadmi EB, He S, Yuan L, Breidung J, Thiel W, Huet TR, Demaison J. The Si–H stretching–bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces The Journal of Chemical Physics. 115: 1378-1391. DOI: 10.1063/1.1376393  0.507
2001 Lin H, Yuan L, He S, Wang X. Band strengths for C–H stretching polyads of CHBr3 calculated by use of a two-dimensional electric dipole moment surface from density functional theory The Journal of Chemical Physics. 114: 8905-8912. DOI: 10.1063/1.1369660  0.374
2001 He S, Zheng J, Hu S, Lin H, Ding Y, Wang X, Zhu Q. The stretching vibrational overtone spectra of PH3: Local mode vibrational analysis, dipole moment surfaces from density functional theory and band intensities The Journal of Chemical Physics. 114: 7018-7026. DOI: 10.1063/1.1352038  0.593
2001 Lin H, He S, Wang X, Yuan L, Bürger H, D'Eu J, Reuter N, Thiel W. The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities Physical Chemistry Chemical Physics. 3: 3506-3517. DOI: 10.1039/B104487G  0.688
2001 Lin H, Bürger H, He S, Yuan L, 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 The Journal of Physical Chemistry A. 105: 6065-6072. DOI: 10.1021/Jp010404T  0.513
2001 He S, Yuan L, Lin H, Zhu Q, Wang X. Study of the Perpendicular Band Intensities of the CH Chromophore in CHCl3, CHBr3, and CHI3with Three-Dimensional Dipole Moment Surface from Density Functional Calculations Journal of Physical Chemistry A. 105: 8428-8433. DOI: 10.1021/Jp0040906  0.385
2001 He S, Lin H, Thiel W, Zhu Q. Four-dimensional dipole moment surfaces and local mode vibrational band intensities of GeH4 Chemical Physics Letters. 349: 131-136. DOI: 10.1016/S0009-2614(01)01179-4  0.504
2000 Ulenikov ON, He S, Onopenko GA, Bekhtereva ES, Wang X, Hu S, Lin H, Zhu Q. High-Resolution Study of the (v1 + 12v2 + v3 = 3) Polyad of Strongly Interacting Vibrational Bands of D2O Journal of Molecular Spectroscopy. 204: 216-225. PMID 11148091 DOI: 10.1006/Jmsp.2000.8221  0.329
2000 Hu S, Ulenikov ON, Onopenko GA, Bekhtereva ES, He S, Wang X, Lin H, Zhu Q. High-Resolution Study of Strongly Interacting Vibrational Bands of HDO in the Region 7600-8100 cm(-1). Journal of Molecular Spectroscopy. 203: 228-234. PMID 10986133 DOI: 10.1006/Jmsp.2000.8173  0.322
2000 He S, Ulenikov ON, Onopenko GA, Bekhtereva ES, Wang X, Hu S, Lin H, Zhu Q. High-Resolution Fourier Transform Spectrum of the D2O Molecule in the Region of the Second Triad of Interacting Vibrational States Journal of Molecular Spectroscopy. 200: 34-39. PMID 10662574 DOI: 10.1006/Jmsp.1999.8017  0.345
2000 Wang X, Ulenikov ON, Onopenko GA, Bekhtereva ES, He S, Hu S, Lin H, Zhu Q. High-Resolution Study of the First Hexad of D2O Journal of Molecular Spectroscopy. 200: 25-33. PMID 10662573 DOI: 10.1006/Jmsp.1999.8016  0.321
2000 Lin H, Yuan L, Wang D, Zhu Q. Nonlinearity of the Dipole Moment Surface and Intensities Anomaly of CHCl 3 Chinese Physics Letters. 17: 13-15. DOI: 10.1088/0256-307X/17/1/005  0.34
2000 Wang X, Lin H, Chen X, Wang X, Wang D, Deng K, Zhu Q. Coriolis interaction in the local mode (n100;F2) combination states of GeH4 Molecular Physics. 98: 1409-1413. DOI: 10.1080/002689700417529  0.312
2000 Lin H, Yuan L, He S, Wang X, Zhu Q. The ab initio calculated dipole moment surface and overtone relative intensities of CH chromophore in CHCl3 The Journal of Chemical Physics. 112: 7484-7489. DOI: 10.1063/1.481346  0.391
2000 Lin H, Yuan L, He S, Wang X. Calculating relative intensities for CH stretching polyads of CHI3 with ab initio dipole moment surface Chemical Physics Letters. 332: 569-575. DOI: 10.1016/S0009-2614(00)01303-8  0.389
1999 Deng K, Wang X, Lin H, Wang D, Zhu Q. High resolution spectroscopic study of CH3D in the region 5900–6100 cm−1 Molecular Physics. 97: 787-795. DOI: 10.1080/00268979909482879  0.32
1999 Lin H, Yuan L, Zhu Q. Local mode overtone intensities of SiH4 and GeH4 from a bond dipole model with an ab initio calculated dipole moment surface Chemical Physics Letters. 308: 137-141. DOI: 10.1016/S0009-2614(99)00567-9  0.368
1998 Lin H, Ulenikov ON, Yurchinko S, Wang X, Zhu Q. High-Resolution Spectroscopic Study of the (310) Local Mode Combination Band System of AsH3 Journal of Molecular Spectroscopy. 187: 89-96. PMID 9473425 DOI: 10.1006/Jmsp.1997.7463  0.305
1998 Wang D, Lin H, Wang X, Zhu Q. High resolution spectroscopic study of arsine in the region 6000–6500 cm−1 Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 109-119. DOI: 10.1016/S1386-1425(98)00172-3  0.315
1998 Cheng J, Wang X, Lin H, Zhu Q. The High Resolution Spectrum Of Ash3 (4 0 0) Local Mode State : Symmetry Reduction And Rotational Re-Quantization Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 54: 1947-1960. DOI: 10.1016/S1386-1425(98)00157-7  0.335
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