Emilio Artacho

发表

Electronic and magnetic properties of superconducting LnO1−xFxBiS2 (Ln = La, Ce, Pr, and Nd) from first principles

Corentin Morice, Emilio Artacho, Siân E Dutton, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Model Hessian for accelerating first-principles structure optimizations

Emilio Artacho, M. V. Fernandez-Serra, Jose. M. Soler, 2003 .

eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces

Peter Murray-Rust, Martin T. Dove, Emilio Artacho, 2005 .

e-Science usability: the e-Minerals Experience

Kerstin Kleese van Dam, Peter Murray-Rust, William Smith, 2005 .

Workflow issues in atomistic simulations

Wolfgang Emmerich, Martin T. Dove, C Chapman, 2005 .

Information Delivery in Computational Mineral Science: The eMinerals Data Handling System

Peter Murray-Rust, Andrew M. Walker, Martin T. Dove, 2006, 2006 Second IEEE International Conference on e-Science and Grid Computing (e-Science'06).

Computational Grids for Mid-Sized Collaborative Projects: The eMinerals Experience

Kerstin Kleese van Dam, Peter Murray-Rust, Clovis Chapman, 2006, 2006 Second IEEE International Conference on e-Science and Grid Computing (e-Science'06).

International Conference on Strongly Correlated Electron Systems (SCES 2016)

Emilio Artacho, Peter B. Littlewood, Gilbert George Lonzarich, 2012 .

The CECAM electronic structure library and the modular software development paradigm.

David A. Strubbe, Micael J. T. Oliveira, Miguel A. L. Marques, 2020, The Journal of chemical physics.

The XML-based eMinerals dataflow

Peter Murray-Rust, Ilian T. Todorov, T. O. H. White, 2007 .

Identification/Selection of E-CAM Electronic Structure Codes for Development

Stefano de Gironcoli, Emilio Artacho, Mike C. Payne, 2018 .

The eMinerals project: developing the concept of the virtual organisation to support collaborative work on molecular-scale environmental simulations

Kerstin Kleese van Dam, Peter Murray-Rust, Geoffrey D. Price, 2005 .

Siesta: Recent developments and applications.

Victor Wen-zhe Yu, Volker Blum, Roberto Robles, 2020, The Journal of chemical physics.

eMinerals: Science outcomes enabled by new grid tools

William Smith, Geoffrey D. Price, C. R. A. Catlow, 2005 .

Special issue in honour of the 60th birthday of Professor Ekhard Salje FRS

James F. Scott, Martin T. Dove, Emilio Artacho, 2007 .

eScience usability: the eMinerals experience

Kerstin Kleese van Dam, Peter Murray-Rust, William Smith, 2005 .

A virtual research organization enabled by eMinerals minigrid: an integrated study of the transport and immobilisation of arsenic species in the environment

Kerstin Kleese van Dam, Vassil Alexandrov, R. P. Bruin, 2006 .

Ab initio calculation of the shock Hugoniot of bulk silicon

Emilio Artacho, Oliver Strickson, E. Artacho, 2015, 1507.01751.

Periodic Linear Combination of Atomic Orbitals and Order‐N Methods

Emilio Artacho, 2009 .

Electronic stopping power in gold: the role of d electrons and the H/He anomaly.

Emilio Artacho, J. I. Juaristi, D. Sánchez-Portal, 2012, Physical review letters.

Quantum mechanics in an evolving Hilbert space

David D. O'Regan, Emilio Artacho, E. Artacho, 2016, 1608.05300.

Structural and configurational properties of nanoconfined monolayer ice from first principles

Fabiano Corsetti, Emilio Artacho, E. Artacho, 2015, Scientific Reports.

Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations.

Chris-Kriton Skylaris, Emilio Artacho, Mike C Payne, 2006, Journal of medicinal chemistry.

Density‐functional method for very large systems with LCAO basis sets

Daniel Sánchez-Portal, Emilio Artacho, Pablo Ordejón, 1997 .

LINEAR-SCALING AB-INITIO CALCULATIONS FOR LARGE AND COMPLEX SYSTEMS

Emilio Artacho, Jose M. Soler, Daniel Sanchez-Portal, 1999 .

Linear—Scaling Calculations of Linear and Nonlinear Optical Properties of [60]fullerene Derivatives

Manthos G. Papadopoulos, Oleksandr Loboda, Aggelos Avramopoulos, 2009 .

Electronic stopping power in a narrow band gap semiconductor from first principles

Fabiano Corsetti, Rafi Ullah, Emilio Artacho, 2014, 1410.6642.

Structural changes on supercooling liquid silicon

Louis Hennet, Emilio Artacho, Shankar Krishnan, 2003 .

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

Emilio Artacho, J. Soler, E. Artacho, 2010, The Journal of chemical physics.

Electrons and hydrogen-bond connectivity in liquid water.

Emilio Artacho, E. Artacho, M. Fernández-Serra, 2005, Physical review letters.

Reader-appeal should not outweigh merit of research

Emilio Artacho, 2006, Nature.

How the nature of the chemical bond governs resistance to amorphization by radiation damage

Martin T. Dove, Emilio Artacho, Kostya Trachenko, 2005 .

The SIESTA method; developments and applicability

Emilio Artacho, J M Pruneda, J. M. Pruneda, 2008, Journal of physics. Condensed matter : an Institute of Physics journal.

Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems

Javier Junquera, Daniel Sánchez-Portal, Emilio Artacho, 2000 .

Nonadiabatic forces in ion-solid interactions: the initial stages of radiation damage.

Alfredo Caro, Daniel Sánchez-Portal, Emilio Artacho, 2012, Physical review letters.

Electron density in the peptide bonds of crambin

Javier Junquera, Claude Lecomte, Emilio Artacho, 2000 .

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

Fabiano Corsetti, Emilio Artacho, J. Soler, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Special Issue Current Trends in Electronic Structure: Real-space, Embedding and Linear Scaling Techniques

Thomas L. Beck, Emilio Artacho, Eduardo Hernández, 2006 .

Electronic stopping power in LiF from first principles.

Emilio Artacho, J M Pruneda, J. M. Pruneda, 2007, Physical review letters.

Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface

Martin T. Dove, Emilio Artacho, Arnaud Marmier, 2008 .

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

Tao Liu, Emilio Artacho, E. Artacho, 2019, Geochimica et Cosmochimica Acta.

Room temperature compressibility and diffusivity of liquid water from first principles.

Fabiano Corsetti, Emilio Artacho, J. Soler, 2013, The Journal of chemical physics.

Molecular and electronic structure of the peptide subunit of Geobacter sulfurreducens conductive pili from first principles.

Emilio Artacho, Gemma Reguera, E. Artacho, 2012, The journal of physical chemistry. A.

Intrinsic point defects and volume swelling in ZrSiO4 under irradiation

Emilio Artacho, J. M. Pruneda, T. D. Archer, 2004 .

Projection of plane-wave calculations into atomic orbitals

Emilio Artacho, D. Sánchez-Portal, J. Soler, 1995 .

Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice.

Fabiano Corsetti, Emilio Artacho, E. Artacho, 2015, Physical review letters.

Neutral self-defects in a silica model: A first-principles study

Emilio Artacho, Layla Martin-Samos, Yves Limoge, 2005 .

Atomistic simulations of resistance to amorphization by radiation damage

Martin T. Dove, Emilio Artacho, Ilian T. Todorov, 2006 .

Anisotropy of electronic stopping power in graphite

Emilio Artacho, E. Artacho, J. Halliday, 2019, Physical Review B.

Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies

T. O. H. White, Martin T. Dove, R. P. Bruin, 2006 .

Radiation damage in the bulk and at the surface

Martin T. Dove, Emilio Artacho, William Smith, 2005 .