C. Crespos

Recent advances in catalytic hydrogenation of carbon dioxide

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyond

Density functional theory for transition metals and transition metal chemistry

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

Quantum‐mechanical condensed matter simulations with CRYSTAL

Mechanism of Methanol Synthesis on Cu through CO₂and CO Hydrogenation

Using neural networks to represent potential surfaces as sums of products

Bifunctional Mechanism of CO₂ Methanation on Pd-MgO/SiO₂ Catalyst: Independent Roles of MgO and Pd on CO₂ Methanation

Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes

Challenges for Density Functional Theory

Density functional theory in surface chemistry and catalysis

Hydrogen catalysis and scavenging action of Pd-POSS nanoparticles

Recent advances and applications of machine learning in solid-state materials science

Local reactivity of thin Pd overlayers on Au single crystals

A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Recent Developments in the Chemistry of Cubic Polyhedral Oligosilsesquioxanes

Recent Advances in Electrocatalytic Hydrogen Evolution Using Nanoparticles

Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks

On representing chemical environments

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule–surface reaction: H2+ Pt(1 1 1)

Classical dynamics of dissociative adsorption for a nonactivated system: The role of zero point energy

Role of orientational forces in nonactivated molecular dissociation on a metal surface

Analysis of H2 dissociation dynamics on the Pd(111) surface

Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule–surface reaction: H2+Pt(111)

Multiconfiguration time-dependent Hartree method applied to molecular dissociation on surfaces: H2+Pt(111)