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Yinghua Shen, Ph.D.
124 Linden Ave., Apt#3
Malden, MA 02148

Email: yinghua.shen@dartmouth.edu
Tel: (617)372-4787

» Curriculum Vitae

» Publication List

» Primary Research Topics

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Primary Research Topics

Exploration of the properties of small IB group clusters using ab initio methods (DFT/TDDFT, CCSD(T)/EOM-CCSD, MRCI, MP2), with special focus on: (1) The interaction of small IB group clusters with a graphite surface, looking into their surface adsorption energies and electronic structures; (2) The Jahn-Teller effect of the trimers and their van der Waals molecules, calculation of their Born-Oppenheimer hypersurfaces for the explanation of the experimental spectroscopic results and prediction of their vibronic energy level and vibrational-rotational energy levels.

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Education

Ph.D, Physical Chemstry(Sept. 2000-Sept. 2005)
Department of Chemistry, Dartmouth College, Hanover, NH

B.Sc., Physical Chemistry(Sept. 1993-Jul. 1997)
School of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian, China

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Projects

The use of DFT and analytical potentials to explore the PES of Group IB trimers and look at their Jahn-Tell effect and spin-orbit coupling.
Calculation of the ground state potential curves of CuKr/Ar complexes by CCSD(T), MRCI, DFT, and excited state calculations by EOM-CCSD, and TDDFT.
Calculation of the ground and excited state potential of Cu₃ van der Waals complex and the explanation of the blue shifts by DFT/TDDFT. (Argonne National Lab)
Synthesis of carbon nanotube by way of catalytic decomposition of CH₄
Study of catalysts by ⁵¹V NMR. Investigated the possibility of using solid state NMR to follow catalysis process in situ.
Ab initio calculation of NMR parameters of Group VIII metal catalysts

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Skills

Extensive experiences in ADF, NWChem, QChem, Gaussian98
NMR, IR/UV, Fluorescence spectroscopy
Programming languages: Matlab/C/Fortran/Perl

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Non-research Interests

Teaching, jogging, ping-pong, skating, hiking, English literature, music

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Links

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