Fingerprint The Fingerprint is created by mining the titles and abstracts of the person's research outputs and projects/funding awards to create an index of weighted terms from discipline-specific thesauri.

  • 16 Similar Profiles
Water Chemical Compounds
simulation Physics & Astronomy
Polarization Chemical Compounds
Free energy Chemical Compounds
polarization Physics & Astronomy
Enzymes Chemical Compounds
energy Physics & Astronomy
Molecular dynamics Chemical Compounds

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Projects 2000 2017

Research Output 1985 2018

The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study

Guo, X., Qu, Z. & Gao, J. Jan 1 2018 In : Chemical Physics Letters. 691, p. 91-97 7 p.

Research output: Research - peer-reviewArticle

density functional theory
electronics
Density functional theory
charge transfer
estimates
6 Citations

Chemical Control in the Battle against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase

Dixit, M., Weitman, M., Gao, J. & Major, D. T. Jan 6 2017 In : ACS Catalysis. 7, 1, p. 812-818 7 p.

Research output: Research - peer-reviewArticle

Biosynthesis
Terpenes
Biological Products
trichodiene synthetase
Sulfur
5 Citations
density functional theory
ground state
excitation
Excited states
Ground state

Enhanced vibrational solvatochromism and spectral diffusion by electron rich substituents on small molecule silanes

Olson, C. M., Grofe, A., Huber, C. J., Spector, I. C., Gao, J. & Massari, A. M. Sep 28 2017 In : Journal of Chemical Physics. 147, 12, 124302

Research output: Research - peer-reviewArticle

Silanes
Molecules
Electrons
silanes
molecules
2 Citations

Perturbation approach for computing infrared spectra of the local mode of probe molecules

Xue, R. J., Grofe, A., Yin, H., Qu, Z., Gao, J. & Li, H. Jan 1 2017 In : Journal of Chemical Theory and Computation. 13, 1, p. 191-201 11 p.

Research output: Research - peer-reviewArticle

infrared spectra
perturbation
probes
molecules
Vibrational spectra