Publikationen von 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., Hrsg.; Perrin, A., Hrsg.; Springer: Dordrecht, 2006; S 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; S 209–238.