Search filters

List of works by Emilio Artacho

<i>Ab initio</i> electronic stopping power for protons in Ga<sub>0.5</sub>In<sub>0.5</sub>P/GaAs/Ge triple-junction solar cells for space applications

scientific article published on 11 November 2020

Absence of dc-conductivity in lambda-DNA.

scientific article published in December 2000

Bulk properties and near-critical behaviour of SiO 2 fluid

scholarly article by Eleanor C.R. Green et al published June 2018 in Earth and Planetary Science Letters

Comment on “Identifying Molecular Orientation of Individual C60 on a Si(111)−(7×7)Surface”

scientific article published in Physical Review Letters

Comment on “Quantum Mechanics in Metric Space: Wave Functions and their Densities”

scientific article published in Physical Review Letters

Comparison of dispersion-corrected exchange-correlation functionals using atomic orbitals

scientific article

Continuous melting through a hexatic phase in confined bilayer water ⬇️

scientific article published on 24 June 2016

Core Electrons in the Electronic Stopping of Heavy Ions

scientific article published in Physical Review Letters

Density, structure, and dynamics of water: The effect of van der Waals interactions

article

Density-functional study of charge doping inWO3

scholarly article in Physical Review B, vol. 70 no. 16, October 2004

Dispersion interactions in room-temperature ionic liquids: results from a non-empirical density functional

scientific article published in October 2011

Do Thiols Merely Passivate Gold Nanoclusters?

scientific article published in Physical Review Letters

Effects of stoichiometric doping in superconducting Bi-O-S compounds

scientific article published on 13 March 2015

Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water

scientific article published on 01 July 2020

Electronic States in a Finite Carbon Nanotube: A One-Dimensional Quantum Box

scientific article published in Physical Review Letters

Electronic Stopping Power in Gold: The Role ofdElectrons and theH/HeAnomaly

scientific article published in Physical Review Letters

Electronic Stopping Power in LiF from First Principles

scientific article published in Physical Review Letters

Electronic and magnetic properties of superconductingLnO1−xFxBiS2(Ln  =  La, Ce, Pr, and Nd) from first principles

scientific article published on 30 June 2016

Electronic stopping power of H and He in Al and LiF from first principles

article published in 2013

Electrons and Hydrogen-Bond Connectivity in Liquid Water

scientific article published in Physical Review Letters

Electrostatics and domains in ferroelectric superlattices

scientific article published on 11 November 2020

Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice. ⬇️

scientific article published on 25 February 2016

Entropic bonding of the type 1 pilus from experiment and simulation

scientific article published on 15 April 2020

Erratum: Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage [Phys. Rev. Lett.108, 213201 (2012)]

scientific article published in Physical Review Letters

Ferrielectric Twin Walls inCaTiO3

scientific article published in Physical Review Letters

Ferrodistortive Instability at the (001) Surface of Half-Metallic Manganites

scientific article published in Physical Review Letters

Fixing hiring practices means asking the right question

scientific article published in Nature

Gap variability upon packing in organic photovoltaics

scientific article published on 16 June 2020

Geometry and quantum delocalization of interstitial oxygen in silicon

scientific article published on 15 March 1995

Ices of CO2/H2O Mixtures. Reflection−Absorption IR Spectroscopy and Theoretical Calculations

article

Low-energy quantum dynamics of atoms at defects; interstitial oxygen in silicon

article

Lowest Energy Structures of Gold Nanoclusters

scientific article published in Physical Review Letters

Mechanical architecture and folding of E. coli type 1 pilus domains.

scientific article published on 16 July 2018

Microscopic structure of the discommensurate phases in Ge(111)/Ga. I. Atomic structure within domains

scientific article published on 01 April 1995

Microscopic structure of the discommensurate phases in Ge(111)/Ga. II. Domain superstructure and discommensurations

scientific article published on 01 April 1995

Nature of the Structural Transformations inB2O3Glass under High Pressure

scientific article published in Physical Review Letters

Network equilibration and first-principles liquid water

scientific article published in December 2004

New Superhard Phases for Three-Dimensional C60-based Fullerites

scientific article published in Physical Review Letters

Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage

scientific article published in Physical Review Letters

Nonorthogonal basis sets in quantum mechanics: Representations and second quantization

scientific article published in June 1991

Nonparametrized tight-binding method for local and extended defects in homopolar semiconductors

scientific article published on 01 September 1991

Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational Method Combined with Dynamic Simulations

scientific article published on 01 August 2006

Open fermionic quantum systems.

scientific article

Optimal finite-range atomic basis sets for liquid water and ice.

scientific article

Polarons in Carbon Nanotubes

scientific article published in Physical Review Letters

Prediction of equilibrium isotopic fractionation of the gypsum/bassanite/water system using first-principles calculations

scholarly article

Prediction of the near-IR spectra of ices by ab initio molecular dynamics

scientific article published on 01 May 2019

Probing surface and bulk electrochemical processes on the LaAlO3-SrTiO3 interface.

scientific article published on 18 April 2012

Proposal for symmetric dimers at the Si(100)-2×1 surface

scientific article published in Physical Review Letters

Proposal of a One-Dimensional Electron Gas in the Steps at theLaAlO3−SrTiO3Interface

scientific article published in Physical Review Letters

Quantum mechanics in an evolving Hilbert space ⬇️

scientific article published on 31 March 2017

Quasi-parity-conserving octahedral model for (H,Be) and (D,Be) tunneling complexes in silicon

article

Reader-appeal should not outweigh merit of research

scientific article published in Nature

Room temperature compressibility and diffusivity of liquid water from first principles

scientific article published on 01 November 2013

Siesta: Recent developments and applications

scientific article published on 01 May 2020

Simulations and spectra of water in CO matrices.

scientific article published on 27 February 2017

Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling

Simulations of water nano-confined between corrugated planes

scientific article published in November 2017

Small Polarons in Dry DNA

scientific article published in Physical Review Letters

Species fractionation in atomic chains from mechanically stretched alloys

scientific article published on 9 October 2014

Spin polarization and dimer buckling at the Si(100)-2×1 surface

scientific article published on 01 December 1990

Stopping power beyond the adiabatic approximation

scientific article

Structural Relaxations in Electronically Excited Poly(para-phenylene)

scientific article published in Physical Review Letters

Structural and configurational properties of nanoconfined monolayer ice from first principles ⬇️

scientific article

Structure and Stability of Aluminum Hydroxides: A Theoretical Study

scholarly article by Mathieu Digne et al published May 2002 in Journal of Physical Chemistry

Surface energy and stability of stress-driven discommensurate surface structures

scientific article published on 01 December 1995

Systematic generation of finite-range atomic basis sets for linear-scaling calculations

scholarly article in Physical Review B, vol. 66 no. 20, November 2002

Tailoring Band Gap and Hardness by Intercalation: An ab initio Study of I8@Si−46 and Related Doped Clathrates

scientific article published in Physical Review Letters

The CECAM electronic structure library and the modular software development paradigm

scientific article published on 01 July 2020

The SIESTA method for ab initio order-N materials simulation

article published in 2002

The SIESTA method; developments and applicability

scientific article

The flexoelectricity of barium and strontium titanates from first principles

scientific article published on 05 March 2010

The net charge at interfaces between insulators.

scientific article published on 10 February 2011

The origin of two-dimensional electron gases at oxide interfaces: insights from theory

scientific article published on 18 March 2014

The structure and dynamics of crystalline durene by neutron scattering and numerical modelling using density functional methods

article

Transformation of spin information into large electrical signals using carbon nanotubes

scientific article

Water radiolysis by low-energy carbon projectiles from first-principles molecular dynamics ⬇️

scientific article

eScience for molecular-scale simulations and the eMinerals project.

scientific article published on March 2009

Paulina is supported by:

About Paulina

Help