| Understanding the Molecular Structure of the Elastic and Thermoreversible AlCl3 : Urea/Polyethylene Oxide Gel Electrolyte Á Miguel, RP Fornari, N García, A Bhowmik, D Carrasco‐Busturia, ... ChemSusChem 13 (20), 5523-5530, 2020 | 20 | 2020 |
| Polymers for aluminium secondary batteries: Solubility, ionogel formation and chloroaluminate speciation Á Miguel, P Jankowski, JL Pablos, T Corrales, A López-Cudero, ... Polymer 224, 123707, 2021 | 11 | 2021 |
| Influence of ionic coordination on the cathode reaction mechanisms of Al/S batteries A Bhowmik, D Carrasco-Busturia, P Jankowski, R Raccichini, ... The Journal of Physical Chemistry C 126 (1), 40-47, 2022 | 6 | 2022 |
| Ab initio molecular dynamics investigations of the speciation and reactivity of deep eutectic electrolytes in aluminum batteries D Carrasco‐Busturia, S Lysgaard, P Jankowski, T Vegge, A Bhowmik, ... ChemSusChem 14 (9), 2034-2041, 2021 | 6 | 2021 |
| Pressure Effects on 3dn (n=4, 9) Insulating Compounds: Long Axis Switch in Na3MnF6 not Due to the Jahn‐Teller Effect I Sánchez‐Movellán, D Carrasco‐Busturia, JM García‐Lastra, ... Chemistry–A European Journal 28 (43), e202200948, 2022 | 5 | 2022 |
| Red shift in optical excitations on layered copper perovskites under pressure: role of the orthorhombic instability D Carrasco‐Busturia, I Sánchez‐Movellán, AS Tygesen, A Bhowmik, ... Chemistry–A European Journal 29 (5), e202202933, 2023 | 4 | 2023 |
| The temperature-pressure phase diagram of the calcite I-calcite II phase transition: A first-principles investigation D Carrasco-Busturia Journal of Physics and Chemistry of Solids 154, 110045, 2021 | 2 | 2021 |
| Multiscale biomolecular simulations in the exascale era D Carrasco-Busturia, E Ippoliti, S Meloni, U Rothlisberger, JMH Olsen Current opinion in structural biology 86, 102821, 2024 | 1 | 2024 |
| MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations A Antalík, A Levy, S Kvedaravičiūtė, SK Johnson, D Carrasco-Busturia, ... arXiv preprint arXiv:2403.19035, 2024 | 1 | 2024 |
| Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps Including Hydrogen Bonds D Carrasco-Busturia, JMH Olsen Journal of Chemical Theory and Computation 19 (18), 6510-6520, 2023 | 1 | 2023 |
| Polarizable Embedding without Artificial Boundary Polarization S Kvedaravičiūtė, D Carrasco-Busturia, KB Møller, JMH Olsen Journal of Chemical Theory and Computation 19 (15), 5122-5141, 2023 | 1 | 2023 |
| Element-specific investigations of ultrafast dynamics in photoexcited Cu2ZnSnS4 nanoparticles in solution C Rein, J Uhlig, D Carrasco-Busturia, K Khalili, AS Gertsen, A Moltke, ... Structural Dynamics 8 (2), 2021 | 1 | 2021 |
| Benchmarks and Workflow for Harmonic IR and Raman Spectra J Vester, D Carrasco-Busturia, K Ruud, M Ringholm, JMH Olsen | | 2024 |
| Electron-vibrational renormalization in fullerenes through ab initio and machine learning methods P García-Risueño, E Armengol, À García-Cerdaña, JM Garcia-Lastra, ... Physical Chemistry Chemical Physics, 2024 | | 2024 |
| Outstanding Reviewers for Digital Discovery in 2022 R Alessandri, JM Bowman, D Carrasco-Busturia, CW Coley, A Dasgupta, ... | | 2023 |
| Front Cover: Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries (ChemSusChem 9/2021) D Carrasco‐Busturia, S Lysgaard, P Jankowski, T Vegge, A Bhowmik, ... ChemSusChem 14 (9), 1970-1970, 2021 | | 2021 |
| Polymer gel electrolytes for secondary aluminium batteries, prepared with the deep eutectic solvent uralumina (urea: AlCl3) and poly (ethylene oxide) of different molecular … Á Miguel, P Jankowski, JL Pablos, T Corrales, A López-Cudero, ... DIGITAL. CSIC, 2021 | | 2021 |
| A quantum mechanical study of the phase stability and phase transition mechanisms in CaCO₃ at finite temperature and pressure D Carrasco de Busturia Imperial College London, 2019 | | 2019 |
Juan María García LastraTechnical University of Denmark在 dtu.dk 的电子邮件经过验证
