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 103 (2-3), S. 359 - 378 (2005)

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 122 (10), 104317 (2005)

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 123 (13), 134308 (2005)

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 108 (28), S. 10083 - 10088 (2004)

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 126 (12), S. 4017 - 4034 (2004)

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 117 (24), S. 11265 - 11276 (2002)

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 116 (1), S. 105 - 111 (2002)

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 124, S. 8142 - 8151 (2002)

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 349 (1-2), S. 131 - 136 (2001)

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 115 (3), S. 1378 - 1391 (2001)

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 105 (25), S. 6065 - 6072 (2001)

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 3 (17), S. 3506 - 3517 (2001)

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, S. 171 - 183 (Hg. Perrin, A.). Springer, Dordrecht (2006)

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, S. 209 - 238. ELSEVIER ACADEMIC PRESS INC, SAN DIEGO (2005)