| 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 | 23 | 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 | 17 | 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 | 13 | 2024 |
| Polarizable Embedding without Artificial Boundary Polarization S Kvedaraviciute, D Carrasco-Busturia, KB Møller, JMH Olsen Journal of Chemical Theory and Computation 19 (15), 5122-5141, 2023 | 10 | 2023 |
| MiMiC: A high-performance framework for multiscale molecular dynamics simulations A Antalík, A Levy, S Kvedaravičiūtė, SK Johnson, D Carrasco-Busturia, ... The Journal of Chemical Physics 161 (2), 2024 | 9 | 2024 |
| 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 | 9 | 2023 |
| 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 | 8 | 2022 |
| 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 | 7 | 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 | 7 | 2021 |
| 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 | 6 | 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 | 5 | 2021 |
| Electron–vibrational renormalization in fullerenes through ab initio and machine learning methods P García-Risueño, E Armengol, À García-Cerdaña, JM García-Lastra, ... Physical Chemistry Chemical Physics 26 (30), 20310-20324, 2024 | 3 | 2024 |
| 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 |
| VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems JA de Gracia Triviño, IE Brumboiu, D Carrasco-Busturia, X Li, C Li, ... The Journal of Physical Chemistry A 129 (32), 7575-7587, 2025 | 1 | 2025 |
| In silico docking yields small molecule negative allosteric modulators targeting the core of Frizzled 7 MM Scharf, J Kinsolving, L Grätz, JH Voss, D Carrasco-Busturia, ... Nature Communications 16 (1), 11138, 2025 | | 2025 |
| Specific chemical determinants are central for achieving ligands for selective detection of amyloid-β deposits in Alzheimer’s disease M Mousavi, T Klingstedt, D Carrasco-Busturia, R Vidal, B Ghetti, ... Australian Journal of Chemistry 78 (11), CH25095, 2025 | | 2025 |
| Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods D Carrasco-Busturia, M Linares, P Norman, JM Haugaard Olsen Journal of Chemical Theory and Computation, 2025 | | 2025 |
| Workflow for Harmonic IR and Raman Spectra of Embedded Systems: The PE-QM Approach J Vester, D Carrasco-Busturia, K Ruud, M Ringholm, JMH Olsen The Journal of Physical Chemistry A 129 (30), 6896-6910, 2025 | | 2025 |
| Large scale simulations of a detailed molecular model of seawater: ionic conductivity and diffusion coefficients of CO2 MA Gonzalez, D Carrasco-Busturia, C Vega, JLF Abascal | | 2025 |
| Outstanding Reviewers for Digital Discovery in 2023 JV Alegre-Requena, D Carrasco-Busturia, A Dasgupta, FH Zadeh, ... Digital discovery, 2024 | | 2024 |
Juan María García LastraTechnical University of DenmarkVerified email at dtu.dk
