Journal Article (636)
2016
Journal Article
Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory
Journal of Chemical Theory and Computation 12 (6), 2668–2678 (2016)
Journal Article
Confined linear carbon chains as a route to bulk carbyne
A. Rubio, , , ,
, , , , , , , , , Nature Materials 15 (6), 634–639 (2016)
Journal Article
On the Exciton Coupling between Two Chlorophyll Pigments in the Absence of a Protein Environment: Intrinsic Effects Revealed by Theory and Experiment , , , , ,
Angewandte Chemie International Edition 55 (21), 6248–6251 (2016)
Journal Article
The mechanical bond on carbon nanotubes: diameter-selective functionalization and effects on physical properties
A. Rubio, , ,
, , , , , , Nanoscale 8 (17), 9254–9264 (2016)
Journal Article
Tailored pump-probe transient spectroscopy with time-dependent density-functional theory: controlling absorption spectra , , ,
European Physical Journal B 89 (5), 128 (2016)
Journal Article
Theory of light-enhanced phonon-mediated superconductivity
M. A. Sentef, , ,
Physical Review B 93 (14), 144506 (2016)
Journal Article
Bilayer SnS2: Tunable stacking sequence by charging and loading pressure
A. Rubio, , ,
, , Physical Review B 93 (12), 125403 (2016)
Journal Article
Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory
F. G. Eich, ,
, Physical Review A 93 (3), 032503 (2016)
Journal Article
Anisotropic electronic, mechanical, and optical properties of monolayer WTe2 , , ,
Journal of Applied Physics 119 (7), 074307 (2016)
Journal Article
Determination of scattering time and of valley occupation in transition-metal dichalcogenides doped by field effect
T. Brumme, ,
Physical Review B 93 (8), 081407(R) (2016)
Journal Article
Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization
Physical Review B 93 (7), 075153 (2016)
Journal Article
Photoinduced Absorption within Single-Walled Carbon Nanotube Systems , , , , ,
The Journal of Physical Chemistry C 120 (3), 1926–1935 (2016)
2015
Journal Article
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems , , , , , , , , , , , , , , ,
Physical Chemistry Chemical Physics 17 (47), 31371–31396 (2015)
Journal Article
Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space
Proceedings of the National Academy of Sciences of the United States of America 112 (50), 15285–15290 (2015)
Journal Article
Optical field terahertz amplitude modulation by graphene nanoribbons , , ,
Nanoscale 7 (45), 19012–19017 (2015)
Journal Article
Effect of a Single Water Molecule on the Electronic Absorption by o- and p-Nitrophenolate: A Shift to the Red or to the Blue? , ,
The Journal of Physical Chemistry A 119 (47), 11498–11503 (2015)
Journal Article
Engineering Photophenomena in Large, 3D Structures Composed of Self-Assembled van der Waals Heterostructure Flakes
A. Rubio, , ,
, , , , , , , , , , Advanced Optical Materials 3 (11), 1551–1556 (2015)
Journal Article
Insights into colour-tuning of chlorophyll optical response in green plants , , , , , , , ,
Physical Chemistry Chemical Physics 17 (40), 26599–26606 (2015)
Journal Article
The Soret absorption band of isolated chlorophyll a and b tagged with quaternary ammonium ions
A. Rubio, ,
, , , , , Physical Chemistry Chemical Physics 17 (39), 25793–25798 (2015)