YIhan Shao

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Assistant Professor

University of Oklahoma

United States

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About

Dr. Yihan Shao is an Assistant Professor at the University of Oklahoma, USA. His research focuses on quantum mechanical/molecular mechanical (QM/MM) calculations, time-dependent density functional theory, and the development of imaging ligands for positron emission tomography. Recent articles highlight his work on charge projection schemes, energy density analysis, and pharmacokinetic studies in biochemistry and materials science.

Recent Grants

Grant: Close

Integrated Web User Interface for Multi-Scale Chemical Physics Simulations

Open Date: 2014-02-18

Close Date: 2018-04-05

Grant: Close

Efficient double hybrid density functional theory algorithms for conformational a

Open Date: 2011-09-15

Close Date: 2017-08-31

Articles (10)

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Collaborators (1)

Edina Rosta

University College London

UNITED KINGDOM

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YIhan Shao

Research Interests

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Contact this professor

About

Recent Grants

Articles (10)

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores

Charge reduction in ions in the ionic liquid 1-ethy-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide on the Au(111) surface

Constructing spin-adiabatic states for the modeling of spin-crossing reactions. I. A shared-orbital implementation

How accurate are approximate quantum chemical methods at modelling solute-solvent interactions in solvated clusters?

Identification and Development of a New Positron Emission Tomography Ligand 4-(2-Fluoro-4-[<sup>11</sup>C]methoxyphenyl)-5-((1-methyl-1 H-pyrazol-3-yl)methoxy)picolinamide for Imaging Metabotropic Glutamate Receptor Subtype 2 (mGlu<inf>2</inf>)

Synthesis and pharmacokinetic study of a <sup>11</sup>C-labeled cholesterol 24-hydroxylase inhibitor using ‘in-loop’ [<sup>11</sup>C]CO<inf>2</inf> fixation method

Collaborators (1)

Edina Rosta

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