| Multireference approaches for excited states of molecules H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ... Chemical reviews 118 (15), 7293-7361, 2018 | 382 | 2018 |
| The transition metal-carbonyl bond ER Davidson, KL Kunze, FBC Machado, SJ Chakravorty Accounts of chemical research 26 (12), 628-635, 1993 | 142 | 1993 |
| π–π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions NJ Silva, FBC Machado, H Lischka, AJA Aquino Physical Chemistry Chemical Physics 18 (32), 22300-22310, 2016 | 66 | 2016 |
| Synthesis, characterization, and computational study of a new dimethoxy-chalcone RR Ternavisk, AJ Camargo, FBC Machado, JAFF Rocco, GLB Aquino, ... Journal of molecular modeling 20, 1-11, 2014 | 61 | 2014 |
| A theoretical investigation of the low‐lying electronic states of the molecule BeH+ FBC Machado, FR Ornellas The Journal of chemical physics 94 (11), 7237-7244, 1991 | 60 | 1991 |
| DFT and CCSD (T) electronic properties and structures of aluminum clusters: Alnx (n= 1–9, x= 0,±1) VO Kiohara, EFV Carvalho, CWA Paschoal, FBC Machado, ... Chemical Physics Letters 568, 42-48, 2013 | 59 | 2013 |
| A theoretical study of the molecules BeF and BeF+ in their lowest-lying electronic states FR Ornellas, FBC Machado, O Roberto-Neto Molecular Physics 77 (6), 1169-1185, 1992 | 58 | 1992 |
| Radiative transition probabilities and lifetimes for the band systems A²pi-X²sigma+ of the isovalent molecules BeF, MgF and CaF M Pelegrini, CS Vivacqua, O Roberto-Neto, FR Ornellas, FBC Machado Brazilian journal of physics 35, 950-956, 2005 | 54 | 2005 |
| The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry H Lischka, R Shepard, T Müller, PG Szalay, RM Pitzer, AJA Aquino, ... The Journal of Chemical Physics 152 (13), 2020 | 52 | 2020 |
| On the assignment of transitions involving some 2Π Rydberg states of the BeH molecule FBC Machado, O Roberto-Neto, FR Ornellas Chemical physics letters 284 (3-4), 293-299, 1998 | 46 | 1998 |
| Theoretical and experimental study for the biomimetic recognition of levothyroxine hormone on magnetic molecularly imprinted polymer SL Moura, LM Fajardo, L dos Anjos Cunha, MDPT Sotomayor, ... Biosensors and Bioelectronics 107, 203-210, 2018 | 43 | 2018 |
| Theoretical studies of zinc phthalocyanine monomer, dimer and trimer forms LT Ueno, AEH Machado, FBC Machado Journal of Molecular Structure: THEOCHEM 899 (1-3), 71-78, 2009 | 43 | 2009 |
| Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7 K Duanmu, O Roberto-Neto, FBC Machado, JA Hansen, J Shen, ... The Journal of Physical Chemistry C 120 (24), 13275-13286, 2016 | 42 | 2016 |
| Theoretical calculations of energetics, structures, and rate constants for the H+ CH3OH hydrogen abstraction reactions EFV Carvalho, AN Barauna, FBC Machado, O Roberto-Neto Chemical Physics Letters 463 (1-3), 33-37, 2008 | 42 | 2008 |
| Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots B Shi, D Nachtigallová, AJA Aquino, FBC Machado, H Lischka Physical Chemistry Chemical Physics 21 (18), 9077-9088, 2019 | 41 | 2019 |
| High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots B Shi, D Nachtigallová, AJA Aquino, FBC Machado, H Lischka The Journal of Chemical Physics 150 (12), 2019 | 38 | 2019 |
| A theoretical investigation of some low‐lying electronic states of imidazole FBC Machado, ER Davidson The Journal of chemical physics 97 (3), 1881-1891, 1992 | 38 | 1992 |
| What is so mysterious about the electronic states of SCI? FBC Machado, SM Resende, FR Ornellas Molecular Physics 100 (6), 699-704, 2002 | 36 | 2002 |
| An ab initio study of the equilibrium geometry and vibrational frequencies of hydrazine FBC Machado, O Roberto-Neto Chemical physics letters 352 (1-2), 120-126, 2002 | 36 | 2002 |
| Singlet La and Lb Bands for N-Acenes (N = 2–7): A CASSCF/CASPT2 Study F Bettanin, LFA Ferrao, M Pinheiro Jr, AJA Aquino, H Lischka, ... Journal of Chemical Theory and Computation 13 (9), 4297-4306, 2017 | 35 | 2017 |
