| A simple, exact density-functional-theory embedding scheme FR Manby, M Stella, JD Goodpaster, TF Miller III Journal of chemical theory and computation 8 (8), 2564-2568, 2012 | 471 | 2012 |
| Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations LE Ratcliff, W Dawson, G Fisicaro, D Caliste, S Mohr, A Degomme, ... The Journal of chemical physics 152 (19), 2020 | 115 | 2020 |
| Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set SJ Bennie, M Stella, TF Miller, FR Manby The Journal of Chemical Physics 143 (2), 2015 | 83 | 2015 |
| A projector-embedding approach for multiscale coupled-cluster calculations applied to citrate synthase SJ Bennie, MW van der Kamp, RCR Pennifold, M Stella, FR Manby, ... Journal of chemical theory and computation 12 (6), 2689-2697, 2016 | 79 | 2016 |
| Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity LG W. Dawson, A. Degomme, M. Stella, T. Nakajima, L. E. Ratcliff WIREs Computational Molecular Science, 2021 | 60* | 2021 |
| The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter GD Mirón, JA Semelak, L Grisanti, A Rodriguez, I Conti, M Stella, ... Nature Communications 14 (1), 7325, 2023 | 35 | 2023 |
| Fast molecular compression by a hyperthermal collision gives bond-selective mechanochemistry L Krumbein, K Anggara, M Stella, T Michnowicz, H Ochner, S Abb, ... Physical Review Letters 126 (5), 056001, 2021 | 31 | 2021 |
| Effects of intercalated water on the lubricity of sliding layers under load: a theoretical investigation on MoS2 M Stella, CD Lorenz, MC Righi 2D Materials 8 (3), 035052, 2021 | 19 | 2021 |
| Predicting core level photoelectron spectra of amino acids using density functional theory JM Pi, M Stella, NK Fernando, AY Lam, A Regoutz, LE Ratcliff The Journal of Physical Chemistry Letters 11 (6), 2256-2262, 2020 | 19 | 2020 |
| Computational study of adsorption of cobalt on benzene and coronene M Stella, SJ Bennie, FR Manby Molecular Physics 113 (13-14), 1858-1864, 2015 | 18 | 2015 |
| Transition-based constrained DFT for the robust and reliable treatment of excitations in supramolecular systems M Stella, K Thapa, L Genovese, LE Ratcliff Journal of Chemical Theory and Computation 18 (5), 3027-3038, 2022 | 9 | 2022 |
| Aqueous solution chemistry in silico and the role of data-driven approaches D Banerjee, K Azizi, CK Egan, ED Donkor, C Malosso, SD Pino, GD Mirón, ... Chem. Phys. Rev. 5, 021308, 2024 | 4 | 2024 |
| Exploratory data science on supercomputers for quantum mechanical calculations W Dawson, L Beal, LE Ratcliff, M Stella, T Nakajima, L Genovese Electronic Structure 6 (2), 027003, 2024 | 3 | 2024 |
| Probing disorder in 2CzPN using core and valence states NK Fernando, M Stella, W Dawson, T Nakajima, L Genovese, A Regoutz, ... Physical Chemistry Chemical Physics 24 (38), 23329-23339, 2022 | 3 | 2022 |
| Quantum Computing for Photosensitizer Design in Photodynamic Therapy H Zehr, A Baiardi, F Tacchino, A Gandon, LE Fischer, Y Xu, FP DiFilippo, ... Annual Review of Biomedical Data Science 8, 2025 | 1 | 2025 |
| Investigating the Role of pH and Counterions in the Intrinsic Fluorescence of Solid-State l-Lysine M Monti, L Cimmino, G Díaz Mirón, C Diaferia, D Banerjee, M Stella, ... The Journal of Physical Chemistry B, 2025 | | 2025 |
| AEGISS--Atomic orbital and Entropy-based Guided Inference for Space Selection--A novel semi-automated active space selection workflow for quantum chemistry and quantum … F Tarocco, PAB Haase, F Pavošević, V Krishna, L Guidoni, S Knecht, ... arXiv preprint arXiv:2508.10671, 2025 | | 2025 |
| pH-Driven Fluorescence in Solid-State Lysine M Monti, L Cimmino, G Díaz Mirón, C Diaferia, D Banerjee, M Stella, ... https://doi.org/10.48550/arXiv.2507.19241, 2025 | | 2025 |
| Polyhydroxy Fullerene, Fullerol, Fullerenol or Polyoxy Fullerene? A Combined Experimental and Theoretical Interrogation Y Xu, M Stella, S Knecht, F Pavosevic, V Krishna | | 2024 |
| Towards accurate excitation energies in supramolecular systems: combining T-CDFT and fragments in the BigDFT code M Stella, L Genovese, W Dawson, L Ratcliff Bulletin of the American Physical Society 68, 2023 | | 2023 |
Fred ManbyIambic TherapeuticsVerified email at iambic.ai
