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Research Output 2003 2019

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Review article
2019
1 Citation (Scopus)

Recent progress on first-principles simulations of voltammograms

Li, Y. & Janik, M. J., Apr 2019, In : Current Opinion in Electrochemistry. 14, p. 124-132 9 p.

Research output: Contribution to journalReview article

Adsorption
Hydroxyl Radical
Anions
Hydrogen
Negative ions
2018
139 Citations (Scopus)

Beyond fossil fuel–driven nitrogen transformations

Chen, J. G., Crooks, R. M., Seefeldt, L. C., Bren, K. L., Morris Bullock, R., Darensbourg, M. Y., Holland, P. L., Hoffman, B., Janik, M. J., Jones, A. K., Kanatzidis, M. G., King, P., Lancaster, K. M., Lymar, S. V., Pfromm, P., Schneider, W. F. & Schrock, R. R., May 25 2018, In : Science. 360, 6391, eaar6611.

Research output: Contribution to journalReview article

Fossil Fuels
Nitrogen
Nitrogen Cycle
Nitric Acid
Ammonia
2016
365 Citations (Scopus)

The ReaxFF reactive force-field: Development, applications and future directions

Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., Verstraelen, T., Grama, A. & Van Duin, A. C. T., Mar 4 2016, In : npj Computational Materials. 2, 15011.

Research output: Contribution to journalReview article

Quantum theory
Force Field
Interatomic Potential
Quantum Mechanics
Materials properties
2014
14 Citations (Scopus)

Challenges in the use of density functional theory to examine catalysis by M-doped ceria surfaces

Krcha, M. D. & Janik, M. J., Jan 5 2014, In : International Journal of Quantum Chemistry. 114, 1, p. 8-13 6 p.

Research output: Contribution to journalReview article

Cerium compounds
Catalysis
catalysis
Density functional theory
density functional theory