Proton Transfer in Guanine-Cytosine Base Pairs in B‑DNA
Soler-Polo, Diego, Mendieta-Moreno, Jesús I, Trabada, Daniel G, Mendieta, Jesús, Ortega, José
Published in Journal of chemical theory and computation (10.12.2019)
Published in Journal of chemical theory and computation (10.12.2019)
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Quantum Mechanics/Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer
Mendieta-Moreno, Jesús I, Trabada, Daniel G, Mendieta, Jesús, Lewis, James P, Gómez-Puertas, Paulino, Ortega, José
Published in The journal of physical chemistry letters (03.11.2016)
Published in The journal of physical chemistry letters (03.11.2016)
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A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules
Mendieta-Moreno, Jesús I, Marcos-Alcalde, Iñigo, Trabada, Daniel G, Gómez-Puertas, Paulino, Ortega, José, Mendieta, Jesús
Published in Advances in protein chemistry and structural biology (2015)
Published in Advances in protein chemistry and structural biology (2015)
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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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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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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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Ultrafast Atomic Diffusion Inducing a Reversible (2sqrt[3]×2sqrt[3])R30°↔(sqrt[3]×sqrt[3])R30° Transition on Sn/Si(111)∶B
Srour, W, Trabada, Daniel G, Martínez, J I, Flores, F, Ortega, J, Abuín, M, Fagot-Revurat, Y, Kierren, B, Taleb-Ibrahimi, A, Malterre, D, Tejeda, A
Published in Physical review letters (15.05.2015)
Published in Physical review letters (15.05.2015)
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Giant alkali-metal-induced lattice relaxation as the driving force of the insulating phase of alkali-metal/Si(111):B
Chaput, L, Tournier-Colletta, C, Cardenas, L, Tejeda, A, Kierren, B, Malterre, D, Fagot-Revurat, Y, Le Fèvre, P, Bertran, F, Taleb-Ibrahimi, A, Trabada, D G, Ortega, J, Flores, F
Published in Physical review letters (28.10.2011)
Published in Physical review letters (28.10.2011)
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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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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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