| i-TTM Model for Ab Initio-Based Ion–Water Interaction Potentials. 1. Halide–Water Potential Energy Functions DJ Arismendi-Arrieta, M Riera, P Bajaj, R Prosmiti, F Paesani The Journal of Physical Chemistry B 120 (8), 1822–1832, 2016 | 84 | 2016 |
| Thermodynamics of Water Dimer Dissociation in the Primary Hydration Shell of the Iodide Ion with Temperature-Dependent Vibrational Predissociation Spectroscopy CT Wolke, FS Menges, N Tötsch, O Gorlova, JA Fournier, GH Weddle, ... The Journal of Physical Chemistry A 119 (10), 1859-1866, 2015 | 50 | 2015 |
| Quantum Dynamics of Carbon Dioxide Encapsulated in the Cages of the sI Clathrate Hydrate: Structural Guest Distributions and Cage Occupation A Valdes, DJ Arismendi-Arrieta, R Prosmiti The Journal of Physical Chemistry C 119 (8), 3945–3956, 2015 | 36 | 2015 |
| Data Management Plans: the Importance of Data Management in the BIG‐MAP Project IE Castelli, DJ Arismendi‐Arrieta, A Bhowmik, I Cekic‐Laskovic, S Clark, ... Batteries & Supercaps 4 (12), 1803-1812, 2021 | 31 | 2021 |
| A Systematic Protocol for Benchmarking Guest‐Host Interactions by First‐Principles Computations: Capturing CO2 in Clathrate Hydrates DJ Arismendi-Arrieta, A Valdés de Luxán, R Prosmiti Chemistry–A European Journal 24 (37), 9353-9363, 2018 | 26 | 2018 |
| Computational investigations of the thermodynamic properties of size-selected water and Ar–water clusters: high-pressure transitions A Vítek, DJ Arismendi-Arrieta, R Rodríguez-Cantano, R Prosmiti, ... Physical Chemistry Chemical Physics 17 (14), 8792-8801, 2015 | 24 | 2015 |
| Assessing intermolecular interactions in guest-free clathrate hydrate systems I León-Merino, R Rodriguez-Segundo, DJ Arismendi-Arrieta, R Prosmiti The Journal of Physical Chemistry A 122 (5), 1479-1487, 2018 | 19 | 2018 |
| He Inclusion in Ice-like and Clathrate-like Frameworks: A Benchmark Quantum Chemistry Study of Guest–Host Interactions R Yanes-Rodriguez, DJ Arismendi-Arrieta, R Prosmiti Journal of Chemical Information and Modeling 60 (6), 3043-3056, 2020 | 15 | 2020 |
| Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches A Cabrera‐Ramírez, DJ Arismendi‐Arrieta, Á Valdés, R Prosmiti ChemPhysChem 22 (4), 359-369, 2021 | 14 | 2021 |
| High Pressure Structural Transitions in Kr Clathrate-Like Clusters DJ Arismendi-Arrieta, A Vítek, R Prosmiti The Journal of Physical Chemistry C, 2016 | 14 | 2016 |
| Structural Stability of the CO2@sI Hydrate: a Bottom‐Up Quantum Chemistry Approach on the Guest‐Cage and Inter‐Cage Interactions A Cabrera‐Ramírez, DJ Arismendi‐Arrieta, Á Valdés, R Prosmiti ChemPhysChem 21 (23), 2618-2628, 2020 | 12 | 2020 |
| Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent IB Magdău, DJ Arismendi-Arrieta, HE Smith, CP Grey, K Hermansson, ... npj Computational Materials 9 (1), 146, 2023 | 9 | 2023 |
| Origin of the Hydrophobic Behaviour of Hydrophilic CeO2 L Agosta, D Arismendi-Arrieta, M Dzugutov, K Hermansson Angewandte Chemie International Edition, e202303910, 2023 | 9 | 2023 |
| Deformability and solvent penetration in soft nanoparticles at liquid-liquid interfaces DJ Arismendi-Arrieta, AJ Moreno Journal of colloid and interface science 570, 212-222, 2020 | 9 | 2020 |
| Simulating liquid water for determining its structural and transport properties D Arismendi-Arrieta, JS Medina, GS Fanourgakis, R Prosmiti, ... Applied Radiation and Isotopes 83, 115-121, 2014 | 7 | 2014 |
| A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters R Rodríguez-Segundo, DJ Arismendi-Arrieta, R Prosmiti Molecules 27 (5), 1654, 2022 | 6 | 2022 |
| Finite Systems under Pressure: Assessing Volume Definition Models from Parallel-Tempering Monte Carlo Simulations A Vitek, DJ Arismendi-Arrieta, M Sarmanova, R Kalus, R Prosmiti The Journal of Physical Chemistry A 124 (20), 4036-4047, 2020 | 5 | 2020 |
| Coarsening Kinetics of Complex Macromolecular Architectures in Bad Solvent M Paciolla, DJ Arismendi-Arrieta, AJ Moreno Polymers 12 (3), 531, 2020 | 5 | 2020 |
| Reducing training data needs with minimal multilevel machine learning (M3L) S Heinen, D Khan, GF von Rudorff, K Karandashev, DJ Arismendi Arrieta, ... Machine Learning: Science and Technology, 2024 | 2 | 2024 |
| H2O2 (s) and H2O2· 2H2O (s) crystals compared with ices: DFT functional assessment and D3 analysis DJ Arismendi-Arrieta, A Sen, A Eriksson, P Broqvist, J Kullgren, ... The Journal of Chemical Physics 159 (19), 2023 | 2 | 2023 |
