| Optical properties of porous silicon: A first-principles study F Buda, J Kohanoff, M Parrinello Physical review letters 69 (8), 1272, 1992 | 467 | 1992 |
| Theory of ab initio molecular-dynamics calculations G Pastore, E Smargiassi, F Buda Physical Review A 44 (10), 6334, 1991 | 373 | 1991 |
| Alternating syn-anti bacteriochlorophylls form concentric helical nanotubes in chlorosomes S Ganapathy, GT Oostergetel, PK Wawrzyniak, M Reus, ... Proceedings of the National Academy of Sciences 106 (21), 8525-8530, 2009 | 347 | 2009 |
| Pathways to electrochemical solar-hydrogen technologies S Ardo, DF Rivas, MA Modestino, VS Greiving, FF Abdi, EA Llado, ... Energy & environmental science 11 (10), 2768-2783, 2018 | 287 | 2018 |
| Fenton-like Chemistry in Water: Oxidation Catalysis by Fe(III) and H2O2 B Ensing, F Buda, EJ Baerends The Journal of Physical Chemistry A 107 (30), 5722-5731, 2003 | 259 | 2003 |
| Proton diffusion in crystalline silicon F Buda, GL Chiarotti, R Car, M Parrinello Physical review letters 63 (3), 294, 1989 | 192 | 1989 |
| DFT study of the active intermediate in the Fenton reaction F Buda, B Ensing, MCM Gribnau, EJ Baerends Chemistry–A European Journal 7 (13), 2775-2783, 2001 | 164 | 2001 |
| Ruthenium-catalyzed olefin metathesis: a quantum molecular dynamics study OM Aagaard, RJ Meier, F Buda Journal of the American Chemical Society 120 (29), 7174-7182, 1998 | 164 | 1998 |
| Absorption spectrum of the green fluorescent protein chromophore: A difficult case for ab initio methods? C Filippi, M Zaccheddu, F Buda Journal of Chemical Theory and Computation 5 (8), 2074-2087, 2009 | 161 | 2009 |
| Power generation by reverse electrodialysis in a single-layer nanoporous membrane made from core–rim polycyclic aromatic hydrocarbons X Liu, M He, D Calvani, H Qi, KBSS Gupta, HJM de Groot, GJA Sevink, ... Nature nanotechnology 15 (4), 307-312, 2020 | 150 | 2020 |
| Ab initio molecular dynamics study of metallocene-catalyzed ethylene polymerization RJ Meier, GHJ van Doremaele, S Iarlori, F Buda Journal of the American Chemical Society 116 (16), 7274-7281, 1994 | 149 | 1994 |
| Methane-to-methanol oxidation by the hydrated iron (IV) oxo species in aqueous solution: a combined DFT and Car− Parrinello molecular dynamics study B Ensing, F Buda, MCM Gribnau, EJ Baerends Journal of the American Chemical Society 126 (13), 4355-4365, 2004 | 122 | 2004 |
| Bathochromic shift in green fluorescent protein: a puzzle for QM/MM approaches C Filippi, F Buda, L Guidoni, A Sinicropi Journal of chemical theory and computation 8 (1), 112-124, 2012 | 111 | 2012 |
| A Car–Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution B Ensing, F Buda, PE Blöchl, EJ Baerends Physical Chemistry Chemical Physics 4 (15), 3619-3627, 2002 | 107 | 2002 |
| O2 Evolution in the Fenton Reaction F Buda, B Ensing, MCM Gribnau, EJ Baerends Chemistry–A European Journal 9 (14), 3436-3444, 2003 | 104 | 2003 |
| Chemical involvement of solvent water molecules in elementary steps of the Fenton oxidation reaction B Ensing, F Buda, P Blöchl, EJ Baerends Angewandte Chemie International Edition 40 (15), 2893-2895, 2001 | 95 | 2001 |
| Structure of hydrogenated amorphous silicon from ab initio molecular dynamics F Buda, GL Chiarotti, R Car, M Parrinello Physical Review B 44 (11), 5908, 1991 | 90 | 1991 |
| Excitations in photoactive molecules from quantum Monte Carlo F Schautz, F Buda, C Filippi The Journal of chemical physics 121 (12), 5836-5844, 2004 | 87 | 2004 |
| Calculating energy derivatives for quantum chemistry on a quantum computer TE O’Brien, B Senjean, R Sagastizabal, X Bonet-Monroig, A Dutkiewicz, ... npj Quantum Information 5 (1), 113, 2019 | 82 | 2019 |
| Density functional study of the photoactive yellow protein's chromophore A Sergi, M Grüning, M Ferrario, F Buda The Journal of Physical Chemistry B 105 (19), 4386-4391, 2001 | 81 | 2001 |
