| Operando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon C Genovese, ME Schuster, EK Gibson, D Gianolio, V Posligua, ... Nature communications 9 (1), 935, 2018 | 232 | 2018 |
| Charting the Lattice Thermal Conductivities of I–III–VI2 Chalcopyrite Semiconductors JJ Plata, V Posligua, AM Márquez, J Fernandez Sanz, R Grau-Crespo Chemistry of Materials 34 (6), 2833-2841, 2022 | 45 | 2022 |
| Into the unknown: how computation can help explore uncharted material space AM Mroz, V Posligua, A Tarzia, EH Wolpert, KE Jelfs Journal of the American Chemical Society 144 (41), 18730-18743, 2022 | 30 | 2022 |
| Band structures of periodic porphyrin nanostructures V Posligua, A Aziz, R Haver, MD Peeks, HL Anderson, R Grau-Crespo The Journal of Physical Chemistry C 122 (41), 23790-23798, 2018 | 30 | 2018 |
| Orientational self-sorting in cuboctahedral Pd cages RJ Li, A Tarzia, V Posligua, KE Jelfs, N Sanchez, A Marcus, A Baksi, ... Chemical Science 13 (40), 11912-11917, 2022 | 24 | 2022 |
| Engineering the electronic and optical properties of 2D porphyrin-paddlewheel metal-organic frameworks V Posligua, D Pandya, A Aziz, M Rivera, R Crespo-Otero, S Hamad, ... Journal of Physics: Energy 3 (3), 034005, 2021 | 17 | 2021 |
| The closed-edge structure of graphite and the effect of electrostatic charging V Posligua, J Bustamante, CH Zambrano, PJF Harris, R Grau-Crespo RSC advances 10 (13), 7994-8001, 2020 | 16 | 2020 |
| Non‐born–oppenheimer nuclear and electronic densities for a hooke‐coulomb model for a four‐particle system M Becerra, V Posligua, EV Ludena International Journal of Quantum Chemistry 113 (10), 1584-1590, 2013 | 16 | 2013 |
| Harnessing the unusually strong improvement of thermoelectric performance of AgInTe 2 with nanostructuring JJ Plata, EJ Blancas, AM Márquez, V Posligua, JF Sanz, R Grau-Crespo Journal of Materials Chemistry A 11 (31), 16734-16742, 2023 | 13 | 2023 |
| Emerging properties from mechanical tethering within a post-synthetically functionalised catenane scaffold NH Pérez, PS Sherin, V Posligua, JL Greenfield, MJ Fuchter, KE Jelfs, ... Chemical Science 13 (38), 11368-11375, 2022 | 10 | 2022 |
| Theoretical Investigation of the Lattice Thermal Conductivities of II–IV–V2 Pnictide Semiconductors V Posligua, JJ Plata, AM Márquez, JF Sanz, R Grau-Crespo ACS Applied Electronic Materials 6 (5), 2951-2959, 2023 | 4 | 2023 |
| Design Principles Guided by DFT Calculations and High-Throughput Frameworks for the Discovery of New Diamond-like Chalcogenide Thermoelectric Materials AE Rosado-Miranda, V Posligua, JF Sanz, AM Márquez, P Nath, JJ Plata ACS Applied Materials & Interfaces, 2024 | 3 | 2024 |
| Theoretical evaluation of metal-functionalized rccc R-pyrogallol [4] arenes as media for molecular hydrogen storage V Posligua, AS Urbina, L Rincon, JC Soetens, MA Mendez, CH Zambrano, ... Computational and Theoretical Chemistry 1073, 75-83, 2015 | 3 | 2015 |
| Photoinduced Local Symmetry Breakage in SrTiO3 and Potential Pathways to Ferroelectricity ER Remesal, V Posligua, JJ Plata, AM Márquez The Journal of Physical Chemistry C, 2025 | | 2025 |
| A Combined Experimental and Computational Exploration of Heteroleptic cis‐Pd2L2L’2 Coordination Cages through Geometric Complementarity A Tarzia, W Shan, V Posligua, CJT Cox, L Male, BD Egleston, ... Chemistry–A European Journal 31 (1), e202403336, 2025 | | 2025 |
| Enhancing the thermoelectric figure of merit of BiN via polymorphism, pressure, and nanostructuring ER Remesal, V Posligua, M Mahillo-Paniagua, K Glazyrin, JF Sanz, ... Journal of Materials Chemistry A 13 (1), 220-229, 2025 | | 2025 |
| Exploring Different Search Approaches to Discover Donor Molecules for Organic Solar Cells M Azzouzi, S Bennett, V Posligua, R Bondesan, MA Zwijnenburg, KE Jelfs arXiv preprint arXiv:2411.01900, 2024 | | 2024 |
| On-the-fly design principles based on high-throughput simulations and machine learning for the discovery of new thermoelectric materials AE Rosado-Miranda, V Posligua (No Title), 2024 | | 2024 |
| High-throughput and accurate prediction of the thermal and electron transport properties of large chemical spaces accelerated by machine learning JJ Plata, AM Márquez, EJ Blancas, V Posligua, R Grau-Crespo, JF Sanz Thermoelectrics, 2023 | | 2023 |
| Modelling the lattice thermal conductivity of skutterudites: ab-initio calculations, machine learning and more ER Remesal, AM Márquez, EJ Blancas, V Posligua, JJ Plata, JF Sanz Thermoelectrics, 2023 | | 2023 |
Ricardo Grau-CrespoAssociate Professor of Materials Theory, Department of Chemistry, University of Reading, UK.Verified email at reading.ac.uk
