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 |
0.305 |
|
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 |
0.591 |
|
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 |
0.458 |
|
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 |
0.335 |
|
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 |
0.414 |
|
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 |
0.519 |
|
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 |
0.375 |
|
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 |
0.594 |
|
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 |
0.514 |
|
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 |
0.386 |
|
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 |
0.346 |
|
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 |
0.322 |
|
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 |
0.341 |
|
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 |
0.306 |
|
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 |
0.316 |
|
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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