| How to arrive at accurate benchmark values for transition metal compounds: Computation or experiment? YA Aoto, AP de Lima Batista, A Kohn, AGS de Oliveira-Filho Journal of chemical theory and computation 13 (11), 5291-5316, 2017 | 119 | 2017 |
| Internally contracted multireference coupled-cluster theory in a multistate framework YA Aoto, A Köhn The Journal of Chemical Physics 144 (7), 2016 | 30 | 2016 |
| Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSBr and HBrS YA Aoto, FR Ornellas The Journal of Physical Chemistry A 111 (3), 521-525, 2007 | 21 | 2007 |
| Perturbation expansion of internally contracted coupled-cluster theory up to third order YA Aoto, A Bargholz, D Kats, HJ Werner, A Köhn Journal of Chemical Theory and Computation 15 (4), 2291-2305, 2019 | 17 | 2019 |
| Calculating the distance from an electronic wave function to the manifold of Slater determinants through the geometry of Grassmannians YA Aoto, MF da Silva Physical Review A 102 (5), 052803, 2020 | 15 | 2020 |
| Revisiting the F+ HCl→ HF+ Cl reaction using a multireference coupled-cluster method YA Aoto, A Köhn Physical Chemistry Chemical Physics 18 (44), 30241-30253, 2016 | 14 | 2016 |
| New Molecular Species of Potential Interest to Atmospheric Chemistry: Isomers on the [H, S2, Br] Potential Energy Surface AGS de Oliveira-Filho, YA Aoto, FR Ornellas The Journal of Physical Chemistry A 113 (7), 1397-1402, 2009 | 11 | 2009 |
| Metastable BrO2+ and NBr2+ molecules in the gas phase YA Aoto, AGS de Oliveira-Filho, K Franzreb, FR Ornellas The Journal of Chemical Physics 134 (10), 2011 | 10 | 2011 |
| Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method A Köhn, JA Black, YA Aoto, M Hanauer Molecular Physics 118 (21-22), e1743889, 2020 | 9 | 2020 |
| Isomers on the [H, S2, Cl] potential energy surface: A high level investigation YA Aoto, AGS de Oliveira-Filho, FR Ornellas Journal of Molecular Structure: THEOCHEM 902 (1-3), 90-95, 2009 | 8 | 2009 |
| Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin JR de Souza, MMF de Moraes, YA Aoto, P Homem-de-Mello Physical Chemistry Chemical Physics 22 (41), 23886-23898, 2020 | 7 | 2020 |
| Structural and spectroscopic properties of the diazocarbene radical (CNN) and its ions CNN+ and CNN−: a high-level theoretical investigation TV Alves, Y Alexandre Aoto, FR Ornellas Molecular Physics 108 (16), 2061-2071, 2010 | 7 | 2010 |
| Full-dimensional analytical ab initio potential energy surface of the ground state of HOI AGS de Oliveira-Filho, YA Aoto, FR Ornellas The Journal of chemical physics 135 (4), 2011 | 6 | 2011 |
| Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule MMF de Moraes, YA Aoto Theoretical Chemistry Accounts 139 (4), 71, 2020 | 5 | 2020 |
| Multi-reference and multi-occupancy character of the cobalt monofluoride MMF de Moraes, YA Aoto Journal of Molecular Spectroscopy 385, 111611, 2022 | 4 | 2022 |
| Diving into the optoelectronic properties of Cu (II) and Zn (II) curcumin complexes: a DFT and wavefunction benchmark RLGQ Corrêa, MMF de Moraes, KT de Oliveira, YA Aoto, ... Journal of Molecular Modeling 29 (5), 166, 2023 | 2 | 2023 |
| Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model YA Aoto The Journal of Chemical Physics 157 (8), 2022 | 2 | 2022 |
| An Optimisation on the Grassmannian with Applications toQuantum Chemistry YA Aoto, MF da Silva Proceeding Series of the Brazilian Society of Computational and Applied …, 2021 | 1 | 2021 |
| Perimetric coordinate system in potential energy surfaces, spline interpolations, and the study of triatomic reaction dynamics YA Aoto, FR Ornellas Theoretical Chemistry Accounts 133, 1547, 2014 | 1 | 2014 |
| Multi-d-Occupancy as an Alternative Definition for the Double d-Shell Effect MMF de Moraes, YA Aoto The Journal of Physical Chemistry A 127 (48), 10075-10090, 2023 | | 2023 |
