Miquel García‐Ratés

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

Miquel García‐Ratés, Frank Neese · Journal of Computational Chemistry · 2019 · 399 citations · Full text

Natural Sciences, Chemistry, Physics +17

Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model

Miquel García‐Ratés, Frank Neese · Journal of Computational Chemistry · 2019 · 123 citations

Natural Sciences, Chemistry, Physics +15

Shape control in concave metal nanoparticles by etching

Qiang Li, Marcos Rellán‐Piñeiro, Neyvis Almora‐Barrios et al. · Nanoscale · 2017 · 92 citations · Full text

Natural Sciences, Materials Engineering, Materials Science +17

Catalysis in a Porous Molecular Capsule: Activation by Regulated Access to Sixty Metal Centers Spanning a Truncated Icosahedron

Sivil Kopilevich, Adrià Gil, Miquel García‐Ratés et al. · Journal of the American Chemical Society · 2012 · 85 citations

Natural Sciences, Chemical Engineering, Chemistry +17

Multigrid-Based Methodology for Implicit Solvation Models in Periodic DFT

Miquel García‐Ratés, Núria López · Journal of Chemical Theory and Computation · 2016 · 80 citations

Natural Sciences, Chemistry, Materials Science +17