Publications of H. Lin

Yurchenko, S. N.; Carvajal, M.; Jensen, P.; Lin, H.; Zheng, J. J.; Thiel, W. Rotation-Vibration Motion of Pyramidal XY₃ Molecules Described in the Eckart Frame: Theory and Application to NH₃. Molecular Physics 2005, 103, 359–378.

Yurchenko, S. N.; 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. Journal of Chemical Physics 2005, 122, 104317.

Yurchenko, S. N.; Zheng, J. G.; Lin, H.; Jensen, P.; Thiel, W. Potential-Energy Surface for the Electronic Ground State of NH₃ up to 20,000 Cm⁻¹ above Equilibrium. Journal of Chemical Physics 2005, 123, 134308.

Lin, H.; Schoneboom, J. C.; Cohen, S.; Shaik, S.; Thiel, W. QM/MM Study of the Product-Enzyme Complex in P450_Cam Catalysis. Journal of Physical Chemistry B 2004, 108, 10083–10088.

Schöneboom, J. C.; Cohen, S.; Lin, H.; Shaik, S.; Thiel, W. Quantum Mechanical/Molecular Mechanical Investigation of the Mechanism of C-H Hydroxylation of Camphor by Cytochrome P450_Cam: Theory Supports a Two-State Rebound Mechanism. Journal of the American Chemical Society 2004, 126, 4017–4034.

Lin, H.; Thiel, W.; Yurchenko, S. N.; Carvajal, M.; Jensen, P. Vibrational Energies for NH₃ Based on High Level Ab Initio Potential Energy Surfaces. Journal of Chemical Physics 2002, 117, 11265–11276.

He, S. G.; Lin, H.; Bürger, 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. Journal of Chemical Physics 2002, 116, 105–111.

Schöneboom, 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. Journal of the American Chemical Society 2002, 124, 8142–8151.

He, S.-G.; Lin, H.; Thiel, W.; Zhu, Q.-S. Four-Dimensional Dipole Moment Surfaces and Local Mode Vibrational Band Intensities of GeH₄. Chemical Physics Letters 2001, 349, 131–136.

Lin, H.; Bürger, 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. The Journal of Chemical Physics 2001, 115, 1378–1391.

Lin, H.; Bürger, 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. The Journal of Physical Chemistry A 2001, 105, 6065–6072.

Lin, H.; He, S.-G.; Wang, X.-G.; Yuan, L.-F.; Bürger, 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. Physical Chemistry Chemical Physics 2001, 3, 3506–3517.

Yurchenko, S. N.; Zheng, J.; Thiel, W.; Carvajal, M.; Lin, H.; Jensen, P. Theoretical Quantitative Spectroscopy: Computer Simulation of Molecular Spectra. In Remote Sensing of the Atmosphere for Environmental Security; Perrin, A., Ed.; Perrin, A., Series ed.; Springer: Dordrecht, 2006; pp 171–183.

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. In ADVANCES IN QUANTUM CHEMISTRY; Advances in Quantum Chemistry; ELSEVIER ACADEMIC PRESS INC: SAN DIEGO, 2005; pp 209–238.