Nonadiabatic Ensemble Simulations of cis-Stilbene and cis-Azobenzene Photoisomerization
Neukirch, Amanda J, Shamberger, Logan C, Abad, Enrique, Haycock, Barry J, Wang, Hong, Ortega, José, Prezhdo, Oleg V, Lewis, James P
Published in Journal of chemical theory and computation (14.01.2014)
Published in Journal of chemical theory and computation (14.01.2014)
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Journal Article
High-throughput calculations of alloyed delafossite materials: Application to CuGa1−xFexO2
Haycock, Barry J., Kylee Rice, M., Lewis, James P.
Published in Computational materials science (15.04.2014)
Published in Computational materials science (15.04.2014)
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Journal Article
Metallization of the potassium overlayer on the β-SiC(100) c(4 × 2) surface
Haycock, Barry J, Trabada, Daniel G, Ortega, José, O'Mahony, J D, Lewis, J P
Published in Journal of physics. Condensed matter (05.12.2012)
Published in Journal of physics. Condensed matter (05.12.2012)
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Journal Article
Advances and applications in the FIREBALLab initio tight-binding molecular-dynamics formalism
Lewis, James P, Jelinek, Pavel, Ortega, Jose, Demkov, Alexander A, Trabada, Daniel G, Haycock, Barry, Wang, Hao, Adams, Gary, Tomfohr, John K, Abad, Enrique, Wang, Hong, Drabold, David A
Published in Physica Status Solidi (b) (01.09.2011)
Published in Physica Status Solidi (b) (01.09.2011)
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Journal Article
Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism
Lewis, James P., Jelínek, Pavel, Ortega, José, Demkov, Alexander A., Trabada, Daniel G., Haycock, Barry, Wang, Hao, Adams, Gary, Tomfohr, John K., Abad, Enrique, Wang, Hong, Drabold, David A.
Published in physica status solidi (b) (01.09.2011)
Published in physica status solidi (b) (01.09.2011)
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Journal Article
The effect of electronic structure changes in NaInO sub(2) and NaIn sub(0.9)Fe sub(0.1)O sub(2) on the photoreduction of methylene blue
Lekse, Jonathan W, Haycock, Barry J, Lewis, James P, Kauffman, Douglas R, Matranga, Christopher
Published in Journal of materials chemistry. A, Materials for energy and sustainability (01.05.2014)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (01.05.2014)
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Journal Article
The effect of electronic structure changes in NaInO 2 and NaIn 0.9 Fe 0.1 O 2 on the photoreduction of methylene blue
Lekse, Jonathan W., Haycock, Barry J., Lewis, James P., Kauffman, Douglas R., Matranga, Christopher
Published in Journal of materials chemistry. A, Materials for energy and sustainability (2014)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (2014)
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Journal Article
High-throughput evaluation in nitrogen doping of amorphous titanium dioxide: High-throughput evaluation in nitrogen doping of a TiO 2
Haycock, Barry J., Lander, Gary, Rice, M. Kylee, Prasai, Kiran, Prasai, Binay, Drabold, David A., Lewis, James P.
Published in physica status solidi (b) (01.06.2014)
Published in physica status solidi (b) (01.06.2014)
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Journal Article
Advances and applications in the F IREBALL ab initio tight‐binding molecular‐dynamics formalism
Lewis, James P., Jelínek, Pavel, Ortega, José, Demkov, Alexander A., Trabada, Daniel G., Haycock, Barry, Wang, Hao, Adams, Gary, Tomfohr, John K., Abad, Enrique, Wang, Hong, Drabold, David A.
Published in physica status solidi (b) (01.09.2011)
Published in physica status solidi (b) (01.09.2011)
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Journal Article
Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism : Large-scale simulations in materials science
LEWIS, James P, JELINEK, Pavel, HONG WANG, DRABOLD, David A, ORTEGA, Jose, DEMKOV, Alexander A, TRABADA, Daniel G, HAYCOCK, Barry, HAO WANG, ADAMS, Gary, TOMFOHR, John K, ABAD, Enrique
Published in Physica status solidi. B. Basic research (2011)
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Published in Physica status solidi. B. Basic research (2011)
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