Hai Lin
Hai Lin
Professor of Chemistry, University of Colorado Denver
確認したメール アドレス: ucdenver.edu - ホームページ
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引用先
QM/MM: what have we learned, where are we, and where do we go from here?
H Lin, DG Truhlar
Theoretical Chemistry Accounts 117 (2), 185, 2007
10382007
The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations
JC Schöneboom, H Lin, N Reuter, W Thiel, S Cohen, F Ogliaro, S Shaik
Journal of the American Chemical Society 124 (27), 8142-8151, 2002
2862002
Quantum Mechanical/Molecular Mechanical Investigation of the Mechanism of C−H Hydroxylation of Camphor by Cytochrome P450cam:  Theory Supports a Two …
JC Schöneboom, S Cohen, H Lin, S Shaik, W Thiel
Journal of the American Chemical Society 126 (12), 4017-4034, 2004
2642004
Identifying Molecular Orientation of Individual C 60 on a Si (111)−(7× 7) Surface
JG Hou, J Yang, H Wang, Q Li, C Zeng, H Lin, W Bing, DM Chen, Q Zhu
Physical review letters 83 (15), 3001, 1999
1701999
Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations
A Heyden, H Lin, DG Truhlar
The Journal of Physical Chemistry B 111 (9), 2231-2241, 2007
1532007
Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations
H Lin, DG Truhlar
The Journal of Physical Chemistry A 109 (17), 3991-4004, 2005
1252005
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
N Reuter, H Lin, W Thiel
The Journal of Physical Chemistry B 106 (24), 6310-6321, 2002
1082002
Vibrational energies for based on high level ab initio potential energy surfaces
H Lin, W Thiel, SN Yurchenko, M Carvajal, P Jensen
The Journal of chemical physics 117 (24), 11265-11276, 2002
792002
Self-consistent polarization of the boundary in the redistributed charge and dipole scheme for combined quantum-mechanical and molecular-mechanical calculations
Y Zhang, H Lin, DG Truhlar
Journal of chemical theory and computation 3 (4), 1378-1398, 2007
702007
Potential-energy surface for the electronic ground state of up to above equilibrium
SN Yurchenko, J Zheng, H Lin, P Jensen, W Thiel
The Journal of chemical physics 123 (13), 134308, 2005
702005
High-resolution study of strongly interacting vibrational bands of HDO in the region 7600–8100 cm− 1
SM Hu, ON Ulenikov, GA Onopenko, ES Bekhtereva, SG He, XH Wang, ...
Journal of molecular spectroscopy 203 (2), 228-234, 2000
692000
Rotation–vibration motion of pyramidal XY3 molecules described in the Eckart frame: Theory and application to NH3
SN Yurchenko‖, M Carvajal, P Jensen*, H Lin⊥, J Zheng, W Thiel*
Molecular Physics 103 (2-3), 359-378, 2005
672005
High-resolution study of the (v1+ 12v2+ v3= 3) polyad of strongly interacting vibrational bands of D2O
ON Ulenikov, SG He, GA Onopenko, ES Bekhtereva, XH Wang, SM Hu, ...
Journal of molecular spectroscopy 204 (2), 216-225, 2000
652000
High-resolution Fourier transform spectrum of the D2O molecule in the region of the second triad of interacting vibrational states
S He, ON Ulenikov, GA Onopenko, ES Bekhtereva, X Wang, S Hu, H Lin, ...
Journal of molecular spectroscopy 200 (1), 34-39, 2000
602000
High-resolution study of the first hexad of D2O
X Wang, ON Ulenikov, GA Onopenko, ES Bekhtereva, S He, S Hu, H Lin, ...
Journal of Molecular Spectroscopy 200 (1), 25-33, 2000
552000
High resolution vibration-rotation spectrum of the D2O molecule in the region near the 2ν1+ ν2+ ν3 absorption band
JJ Zheng, ON Ulenikov, GA Onopenko, ES Bekhtereva, SG He, XH Wang, ...
Molecular Physics 99 (11), 931-937, 2001
542001
High-resolution Fourier-transform intracavity laser absorption spectroscopy of D2O in the region of the 4ν1+ ν3 band
SM Hu, ON Ulenikov, ES Bekhtereva, GA Onopenko, SG He, H Lin, ...
Journal of Molecular Spectroscopy 212 (1), 89-95, 2002
532002
Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+ C 2 H 6 reaction
A Chakraborty, Y Zhao, H Lin, DG Truhlar
The Journal of chemical physics 124 (4), 044315, 2006
492006
Fourier-transform intra-cavity laser absorption spectroscopy of HOD νOD= 5 overtone
S Hu, H Lin, S He, J Cheng, Q Zhu
Physical Chemistry Chemical Physics 1 (16), 3727-3730, 1999
481999
Dipole moment and rovibrational intensities in the electronic ground state of : Bridging the gap between ab initio theory and spectroscopic experiment
SN Yurchenko, M Carvajal, H Lin, J Zheng, W Thiel, P Jensen
The Journal of chemical physics 122 (10), 104317, 2005
472005
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