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Xiaohu LI, Ph.D.

Affiliations: 
2010 Chemistry Indiana University, Bloomington, Bloomington, IN, United States 
Area:
Physical Chemistry
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"Xiaohu LI"
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Srinivasan S. Iyengar grad student 2005-2010 Indiana University
 (I. Investigations on electronic, vibrational, temperature and isotope effects in hydrogen bonded systems. II. Diabatic extensions to quantum wavepacket ab initio molecular dynamics.)

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Publications

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Li J, Li X, Iyengar SS. (2014) Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD). Journal of Chemical Theory and Computation. 10: 2265-80
Li J, Li X, Iyengar SS. (2014) Vibrational properties of hydrogen-bonded systems using the multireference generalization to the "on-the-fly" electronic structure within quantum wavepacket ab initio molecular dynamics (QWAIMD) Journal of Chemical Theory and Computation. 10: 2265-2280
Hocker D, Li X, Iyengar SS. (2011) Shannon Entropy Based Time-Dependent Deterministic Sampling for Efficient "On-the-Fly" Quantum Dynamics and Electronic Structure. Journal of Chemical Theory and Computation. 7: 256-68
Li X, Iyengar SS. (2011) Quantum wavepacket ab initio molecular dynamics for extended systems. The Journal of Physical Chemistry. A. 115: 6269-84
Li X, Iyengar SS. (2010) Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure. The Journal of Chemical Physics. 133: 184105
Li X, Oomens J, Eyler JR, et al. (2010) Isotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded cluster. The Journal of Chemical Physics. 132: 244301
Li X, Moore DT, Iyengar SS. (2008) Insights from first principles molecular dynamics studies toward infrared multiple-photon and single-photon action spectroscopy: case study of the proton-bound dimethyl ether dimer. The Journal of Chemical Physics. 128: 184308
Iyengar SS, Li X, Sumner I. (2008) Chapter 16 The Study of Dynamically Averaged Vibrational Spectroscopy of Atmospherically Relevant Clusters Using Ab Initio Molecular Dynamics in Conjunction with Quantum Wavepackets Advances in Quantum Chemistry. 55: 333-353
Li X, Teige VE, Iyengar SS. (2007) Can the four-coordinated, penta-valent oxygen in hydroxide water clusters be detected through experimental vibrational spectroscopy? The Journal of Physical Chemistry. A. 111: 4815-20
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