| Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme M Garcia‐Ratés, F Neese Journal of Computational Chemistry 41 (9), 922-939, 2020 | 158 | 2020 |
| Catalysis in a porous molecular capsule: Activation by regulated access to sixty metal centers spanning a truncated icosahedron S Kopilevich, A Gil, M Garcia-Ratés, J Bonet-Ávalos, C Bo, A Müller, ... Journal of the American Chemical Society 134 (31), 13082-13088, 2012 | 92 | 2012 |
| Shape control in concave metal nanoparticles by etching Q Li, M Rellán-Piñeiro, N Almora-Barrios, M Garcia-Ratés, IN Remediakis, ... Nanoscale 9 (35), 13089-13094, 2017 | 87 | 2017 |
| Multigrid-based methodology for implicit solvation models in periodic DFT M Garcia-Ratés, N López Journal of Chemical Theory and Computation 12 (3), 1331-1341, 2016 | 85 | 2016 |
| Structural Origin of Unusual CO2 Adsorption Behavior of a Small-Pore Aluminum Bisphosphonate MOF PL Llewellyn, M Garcia-Rates, L Gaberová, SR Miller, T Devic, ... The Journal of Physical Chemistry C 119 (8), 4208-4216, 2015 | 79 | 2015 |
| Solvation effects on methanol decomposition on Pd (111), Pt (111), and Ru (0001) M Garcia-Ratés, R García-Muelas, N López The Journal of Physical Chemistry C 121 (25), 13803-13809, 2017 | 65 | 2017 |
| Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model M Garcia‐Ratés, F Neese Journal of Computational Chemistry 40 (20), 1816-1828, 2019 | 52 | 2019 |
| The interplay between homogeneous and heterogeneous phases of PdAu catalysts for the oxidation of alcohols J Jover, M García-Ratés, N López ACS Catalysis 6 (7), 4135-4143, 2016 | 37 | 2016 |
| Dynamics of Encapsulated Water inside Mo132 Cavities M Garcia-Ratés, P Miro, JM Poblet, C Bo, JB Avalos The Journal of Physical Chemistry B 115 (19), 5980-5992, 2011 | 37 | 2011 |
| Structure, activity, and deactivation mechanisms in double metal cyanide catalysts for the production of polyols N Almora‐Barrios, S Pogodin, L Bellarosa, M García‐Melchor, ... ChemCatChem 7 (6), 928-935, 2015 | 36 | 2015 |
| Molecular Modeling of Diffusion Coefficient and Ionic Conductivity of CO2 in Aqueous Ionic Solutions M Garcia-Rates, JC de Hemptinne, JB Avalos, C Nieto-Draghi The Journal of Physical Chemistry B 116 (9), 2787-2800, 2012 | 34 | 2012 |
| A mechanism for the selective epimerization of the glucose mannose pair by Mo-based compounds: towards catalyst optimization M Rellán-Piñeiro, M Garcia-Ratés, N López Green Chemistry 19 (24), 5932-5939, 2017 | 32 | 2017 |
| Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD) theory M Garcia‐Ratés, U Becker, F Neese Journal of Computational Chemistry 42 (27), 1959-1973, 2021 | 27 | 2021 |
| Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex A Altun, M Garcia-Ratés, F Neese, G Bistoni Chemical Science 12 (38), 12785-12793, 2021 | 19 | 2021 |
| Electrochemical effects at surfactant–platinum nanoparticle interfaces boost catalytic performance N Almora‐Barrios, G Vilé, M Garcia‐Ratés, J Pérez‐Ramírez, N López ChemCatChem 9 (4), 604-609, 2017 | 18 | 2017 |
| Ionization energies and redox potentials of hydrated transition metal ions: evaluation of domain-based local pair natural orbital coupled cluster approaches S Bhattacharjee, M Isegawa, M Garcia-Ratés, F Neese, DA Pantazis Journal of Chemical Theory and Computation 18 (3), 1619-1632, 2022 | 17 | 2022 |
| Encapsulated Water Inside Mo132 Capsules: The Role of Long-Range Correlations of about 1 nm M Garcia-Ratés, P Miro, A Müller, C Bo, JB Avalos The Journal of Physical Chemistry C 118 (10), 5545-5555, 2014 | 14 | 2014 |
| Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS S Müller, T Nevolianis, M Garcia-Ratés, C Riplinger, K Leonhard, ... Fluid Phase Equilibria 589, 114250, 2025 | 1 | 2025 |
