Miguel A. L. Marques

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Roadmap on Machine learning in electronic structure

Ocean Integration: The Needs and Challenges of Effective Coordination Within the Ocean Observing System

The Abinitproject: Impact, environment and recent developments

Predicting the stability of ternary intermetallics with density functional theory and machine learning

Nitrogen-hydrogen-oxygen ternary phase diagram: New phases at high pressure from structural prediction

Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning

High-throughput search of ternary chalcogenides for p-type transparent electrodes

From mesoscale to nanoscale mechanics in single-wall carbon nanotubes

Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study

The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining

Precise measurement of near-barrier <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mmultiscripts><mml:mi>He</mml:mi><mml:mprescripts/><mml:none/><mml:mn>8</mml:mn></mml:mmultiscripts><mml:mo>+</mml:mo><mml:mmultiscripts><mml:mi>Pb</mml:mi><mml:mprescripts/><mml:none/><mml:mn>208</mml:mn></mml:mmultiscripts></mml:mrow></mml:math> elastic scattering: Comparison with <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mmultiscripts><mml:mi>He</mml:mi><mml:mprescri

Topological Crystalline Insulator in a New Bi Semiconducting Phase

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Prediction of Stable Nitride Perovskites

Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation

Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

Benchmark Many-Body <i>GW</i> and Bethe–Salpeter Calculations for Small Transition Metal Molecules

Sodium–gold binaries: novel structures for ionic compounds from an<i>ab initio</i>structural search

Strong Renormalization of the Electronic Band Gap due to Lattice Polarization in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:math>Formalism

Low-Energy Polymeric Phases of Alanates

Conducting Boron Sheets Formed by the Reconstruction of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>-Boron (111) Surface

Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure

Carbon structures and defect planes in diamond at high pressure

Full Color Modulation of Firefly Luciferase through Engineering with Unified Stark Effect

Fundamentals of Time-Dependent Density Functional Theory

Crystal Structure of Cold Compressed Graphite

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

Benchmarking the Starting Points of the <i>GW</i> Approximation for Molecules