Publications: ERA-Chemistry


These papers are ordered by article influence.

A modified Ehrenfest formalism for efficient large scale ab-initio molecular dynamics
X. Andrade, A. Castro, D. Zueco, J.L. Alonso, P. Echenique, F. Falceto, A. Rubio
Journal Of Chemical Theory And Computation 5, 728 - 742 (2009)
Potassium intercalated single-wall carbon nanotube bundles: Archetypes for semiconductor/metal hybrid systems
C. Kramberger, H. Rauf, M. Knupfer, H. Shiozawa, D. Batchelor, A. Rubio, H. Kataura, T. Pichler
Physical Review B 75, 195442 - 5 (2009)
Towards a gauge invariant method for molecular chiroptical properties in TDDFT
D. Varsano, L.A. Espinosa Leal, X. Andrade, M.A.L. Marques, R. di Felice, A. Rubio
Physical Chemistry Chemical Physics 11, 4481 - 4489 (2009)
Absorption spectra of p-Nitrophenolate Anions in Vacuo and in Solution
M-B.S. Kirketerp, M.A. Petersen, M. Wanko, L.A. Espinosa Leal, H. Zettergren, F.M. Raymo, A. Rubio, M. Brøndsted Nielsen, S. Brøndsted Nielsen
Chemphyschem 10, 1207 - 1209 (2009)