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19922026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2010 · cond-mat.mes-hallShow all

7 papers · 2 filters

cond-mat.mes-hall2010★ 97 cited

Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores

Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio +1

Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-c…

cond-mat.mes-hall2010★ 645 cited

Giant Faraday rotation in single- and multilayer graphene

Iris Crassee, Julien Levallois, Andrew L. Walter +6

Optical Faraday rotation is one of the most direct and practically important manifestations of magnetically broken time-reversal symmetry. The rotation angle is proportional to the…

cond-mat.mes-hall2010★ 39 cited

Plasmon excitations on a single-wall carbon nanotube by external charges: two-dimensional, two-fluid hydrodynamic model

D. J. Mowbray, S. Segui, J. Gervasoni +2

We present a quantization of the hydrodynamic model to describe the excitation of plasmons in a single-walled carbon nanotube by a fast point charge moving near its surface at an a…

cond-mat.mes-hall2010★ 9 cited

Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

D. J. Mowbray, J. M. Garcia-Lastra, K. S. Thygesen +2

We demonstrate a "bottom up" approach to the computational design of a multifunctional chemical sensor. General techniques are employed for describing the adsorption coverage and r…

cond-mat.mes-hall2010★ 43 cited

Structural Metastability of Endohedral Silicon Fullerenes

Alex Willand, Matthias Gramzow, S. Alireza Ghasemi +4

Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geo…

cond-mat.mes-hall2010★ 11 cited

Enhanced electron correlations, local moments, and Curie temperature in strained MnAs nanocrystals embedded in GaAs

M. Moreno, J. I. Cerdá, K. H. Ploog +1

We have studied the electronic structure of hexagonal MnAs, as epitaxial continuous film on GaAs(001) and as nanocrystals embedded in GaAs, by Mn 2p core-level photoemission spectr…

cond-mat.mes-hall2010★ 39 cited

Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes

J. M. García-Lastra, D. J. Mowbray, K. S. Thygesen +2

We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO…