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Physical Review Letters, ISSN 0031-9007, 04/2004, Volume 92, Issue 17, pp. 1 - 175503
We report a detailed ab initio study of the stability and migration of self-interstitial atoms (SIAs) and di-interstitials (di-SIAs) in alpha-Fe. The dumbbell... 
MIGRATION | IRRADIATION | METALS | CLUSTERS | PHYSICS, MULTIDISCIPLINARY | SIESTA | AB-INITIO | SELF-INTERSTITIALS | IRON | LOOPS | SIMULATION
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 07/2014, Volume 118, Issue 30, pp. 16447 - 16457
In this work we target on accurately predicting energy conversion efficiency of dye-sensitized solar cells (DSC) using parameter-free first principles... 
RECOMBINATION | PHOTOINDUCED ELECTRON-TRANSFER | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | SIESTA METHOD | CHEMISTRY, PHYSICAL | RELAXATION | NANOSCIENCE & NANOTECHNOLOGY | INJECTION | DYNAMICS | SYSTEMS | ABSORPTION | TITANIA
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 02/2008, Volume 20, Issue 6, pp. 064208 - 064208 (6)
Recent developments in and around the SIESTA method of first-principles simulation of condensed matter are described and reviewed, with emphasis on (i) the... 
AB-INITIO CALCULATIONS | PHYSICS, CONDENSED MATTER | SYSTEMS | MOLECULAR-DYNAMICS | ENERGY | SIMULATIONS
Journal Article
EPL (Europhysics Letters), ISSN 0295-5075, 08/2009, Volume 87, Issue 4, p. 47001
The structural and magnetic properties of hydrogen-doped Ge1-xMnx diluted magnetic semiconductors are investigated using a first-principles pseudopotential... 
PHYSICS, MULTIDISCIPLINARY | SIESTA
Journal Article
Applied Physics Letters, ISSN 0003-6951, 09/2010, Volume 97, Issue 12, pp. 123103 - 123103-3
First-principle calculations are performed on the formation of graphene Möbius strips and their shape evolution as a function of the strip width. Results show... 
TOPOLOGY | SHAPE | PHYSICS, APPLIED | SIESTA | deformation | graphene | nanostructured materials
Journal Article
Current Biology, ISSN 0960-9822, 05/2018, Volume 28, Issue 10, pp. 1595 - 1605.e3
Circadian clocks organize biological processes to occur at optimized times of day and thereby contribute to overall fitness. While the regular daily changes of... 
sleep | sensory integration | siesta | entrainment | PERIOD | chordotonal organs | TIMELESS | synchronization | Sleep | Gene expression | Neurons | Developmental biology | Drosophila
Journal Article
Scientific Reports, ISSN 2045-2322, 04/2017, Volume 7, Issue 1, pp. 46215 - 46215
We report on a giant Rashba type splitting of metallic bands observed in one-dimensional structures prepared on a vicinal silicon substrate. A single layer of... 
SIESTA METHOD | SYSTEMS | SPINTRONICS | MULTIDISCIPLINARY SCIENCES | Lead | Splitting | Silicon | Temperature effects
Journal Article
New Journal of Physics, ISSN 1367-2630, 05/2010, Volume 12, Issue 5, p. 053012
We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal... 
PSEUDOPOTENTIALS | ATOMS | PHYSICS, MULTIDISCIPLINARY | MASSLESS DIRAC FERMIONS | SIESTA | CARBON NANOTUBES
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 12/2014, Volume 53, Issue 23, pp. 12402 - 12406
The electronic structure of covellite (CuS) is analyzed on the basis of density functional theory calculations. The nature of holes in the valence band, as... 
CORE | TRANSITION | PSEUDOPOTENTIALS | CONDUCTIVITY | SIESTA | AB-INITIO CALCULATIONS | ATTRACTION | SYSTEMS | BONDING QUANDARY | ELECTRONIC-STRUCTURE | CHEMISTRY, INORGANIC & NUCLEAR | Chemical properties | Research | Covellite | Electric properties
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2016, Volume 661, pp. 157 - 160
[Display omitted] •The computational programme SIESTA is used.•Simulation of β-AgI and β-New Host is performed.•The structural, DOS properties are... 
Density functional theory | DOS | PDOS | SIESTA | P-D HYBRIDIZATION | TRANSPORT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 03/2002, Volume 14, Issue 11, pp. 2745 - 2779
We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear... 
LOCAL-DENSITY | FOCK WAVE-FUNCTION | PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | ENERGY | HANKEL TRANSFORM | MACROSCOPIC POLARIZATION | BASIS-SETS | ELECTRONIC-STRUCTURE | BERRY-PHASE | Physics - Materials Science
Journal Article
Heart, ISSN 1355-6037, 12/2019, Volume 105, Issue 23, pp. 1793 - 1798
ObjectiveThere is controversy regarding the effect of napping on cardiovascular disease (CVD), with most studies failing to consider napping frequency. We... 
cardiovascular disease | DAYTIME SLEEPINESS | CARDIAC & CARDIOVASCULAR SYSTEMS | METAANALYSIS | RISK | PREVALENCE | BLOOD-PRESSURE | ALL-CAUSE MORTALITY | GENERAL-POPULATION | frequency of napping | COMMUNITY | SIESTA | DISEASE | nap | population-based cohort | Studies | Cardiovascular disease | Health risk assessment | Sleep deprivation
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 05/2016, Volume 28, Issue 28, p. 284004
Effects of strain, charge doping and external electric field on kinetic and magnetic properties of hydrogen atoms on a free-standing silicene layer are... 
Silicene | DFT | 2D materials | PHYSICS, CONDENSED MATTER | SILICANE | 1ST-PRINCIPLES | STABILITY | SIESTA METHOD | silicene | GERMANENE
Journal Article
Sleep, ISSN 0161-8105, 12/2015, Volume 38, Issue 12, pp. 1945 - 1953
Journal Article
American Journal of Epidemiology, ISSN 0002-9262, 5/2014, Volume 179, Issue 9, pp. 1115 - 1124
Epidemiologic studies have reported conflicting results on the relationship between daytime napping and mortality risk, and there are few data on the potential... 
sleep | survival analysis | siesta | mortality | aging | respiratory | napping | OBSTRUCTIVE SLEEP-APNEA | OLDER-ADULTS | SELF-REPORTED SLEEP | HEALTHY-ADULTS | PUBLIC, ENVIRONMENTAL & OCCUPATIONAL HEALTH | EPIC-NORFOLK | NAP HABITS | CARDIOVASCULAR-DISEASE | NIGHTTIME SLEEP | COHORT | CORONARY-HEART-DISEASE | Aging | Event history analysis | Usage | Sleep | Mortality | Analysis | Original Contributions
Journal Article
Physical Review. B, Condensed Matter and Materials Physics, ISSN 1098-0121, 2008, Volume 78, Issue 19, pp. 195420-1 - 195420-5
Magnetic properties of graphenic carbon nanostructures, which are relevant for future spintronic applications, depend crucially on doping and on the presence... 
nickel | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | AB-INITIO | doping | magnetic anisotropy | magnetic transitions | magnetic moments | CARBON NANOTUBES | nanostructured materials | PSEUDOPOTENTIALS | carbon | SIESTA | density functional theory | ATOMS | magnetoelectronics | ELECTRONIC-STRUCTURE
Journal Article
Langmuir, ISSN 0743-7463, 01/2017, Volume 33, Issue 2, pp. 451 - 458
We present a comparative study, combining density functional theory with scanning tunneling microscopy/spectroscopy, of two aromatic molecules bonded with a... 
SILICON SURFACE | SIESTA | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NETWORKS | POLYMERIZATION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Current Biology, ISSN 0960-9822, 05/2019, Volume 29, Issue 10, pp. 1728 - 1734.e4
Sleep is fundamental to animal survival but is a vulnerable state that also limits how much time can be devoted to critical wake-dependent activities [1].... 
0.9 gene | Drosophila | period clock gene | midday siesta | juvenile hormone-binding protein | sleep-wake behavior | Daywake | dmpi8 intron | pre-mRNA splicing | CIRCADIAN CLOCK | TRANSFORMATION | SLEEP | MUTANTS | RHYTHMS | TEMPERATURE | DROSOPHILA-MELANOGASTER | BIOCHEMISTRY & MOLECULAR BIOLOGY | REQUIRES | PERIOD LOCUS | EXPRESSION | CELL BIOLOGY | Biotechnology |