| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 171 | 2023 |
| A foundation model for atomistic materials chemistry, 2024 I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 0 | 22 | |
| Interacting Quantum Atoms and Multipolar Electrostatic Study of XH··· π Interactions L Triestram, F Falcioni, PLA Popelier ACS omega 8 (38), 34844-34851, 2023 | 9 | 2023 |
| A combined BET and IQA–REG study of the activation energy of non-polar zw-type [3+ 2] cycloaddition reactions M Ríos-Gutiérrez, F Falcioni, LR Domingo, PLA Popelier Physical Chemistry Chemical Physics 25 (15), 10853-10865, 2023 | 8 | 2023 |
| A foundation model for atomistic materials chemistry, arXiv I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096 10, 2024 | 6 | 2024 |
| REG-MULTI: Lifting the veil on electrostatic interactions F Falcioni, BCB Symons, PLA Popelier Advances in Quantum Chemistry 88, 305-328, 2023 | 6 | 2023 |
| Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters F Falcioni, J Kalayan, RH Henchman Journal of computer-aided molecular design 35, 831-840, 2021 | 6 | 2021 |
| Arginine kinase activates Arginine for phosphorylation by pyramidalization and polarization F Falcioni, RW Molt Jr, Y Jin, JP Waltho, S Hay, NGJ Richards, ... ACS catalysis 14 (9), 6650-6658, 2024 | 2 | 2024 |
| Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study F Falcioni, S Bennett, P Stroer-Jarvis, PLA Popelier Molecules 29 (5), 1043, 2024 | 2 | 2024 |
| How to compute atomistic insight in DFT clusters: the REG-IQA approach F Falcioni, PLA Popelier Journal of Chemical Information and Modeling 63 (14), 4312-4327, 2023 | 2 | 2023 |
| A combined BET and IQA-REG study of the activation energy of non-polar zw-type [3+ 2] cycloaddition reactions MMR Gutiérrez, F Falcioni, LRD Asensi, PLA Popelier | | 2023 |
Paul PopelierProfessor of Chemical Theory and ComputationVerifierad e-postadress på manchester.ac.uk