Y. A. Aoto

发表

Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order.

Daniel Kats, Hans-Joachim Werner, Andreas Köhn, 2019, Journal of chemical theory and computation.

Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin.

Y. A. Aoto, P. Homem-de-Mello, J. D. de Souza, 2020, Physical chemistry chemical physics : PCCP.

Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule

Y. A. Aoto, M. M. F. de Moraes, 2020, Theoretical Chemistry Accounts.

Isomers on the [H, S2, Cl] potential energy surface: A high level investigation

Y. A. Aoto, F. R. Ornellas, A. G. Oliveira-Filho, 2009 .

Predicting new molecular species of potential interest to atmospheric chemistry: the isomers HSBr and HBrS.

Y. A. Aoto, F. R. Ornellas, 2008, The journal of physical chemistry. A.

Metastable BrO2+ and NBr2+ molecules in the gas phase.

Y. A. Aoto, K. Franzreb, F. R. Ornellas, 2011, The Journal of chemical physics.

Multi-reference and multi-occupancy character of the cobalt monofluoride

Y. A. Aoto, M. M. F. de Moraes, 2022, Journal of Molecular Spectroscopy.

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

Andreas Köhn, A. Köhn, Y. A. Aoto, 2017, Journal of chemical theory and computation.

Calculating the distance from an electronic wave function to the manifold of Slater determinants through the geometry of Grassmannians

Y. A. Aoto, M. F. D. da Silva, 2020, 2012.05283.

Internally contracted multireference coupled-cluster theory in a multistate framework.

Andreas Köhn, A. Köhn, Y. A. Aoto, 2016, The Journal of chemical physics.

Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method

Andreas Köhn, Joshua A. Black, Yuri A. Aoto, 2020 .

Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark

Y. A. Aoto, M. Coutinho-Neto, K. D. de Oliveira, 2023, Journal of Molecular Modeling.

Benchmarking DFT functionals for photophysics of pyranoflavylium cations.

C. Curutchet, Y. A. Aoto, P. Homem-de-Mello, 2023, Journal of molecular graphics & modelling.

Full-dimensional analytical ab initio potential energy surface of the ground state of HOI.

Y. A. Aoto, F. R. Ornellas, Antonio G. S. de Oliveira-Filho, 2011, The Journal of chemical physics.

Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method.

Andreas Köhn, A. Köhn, Y. A. Aoto, 2016, Physical chemistry chemical physics : PCCP.

New Molecular Species of Potential Interest to Atmospheric Chemistry: Isomers on the [H, S2, Br] Potential Energy Surface

Y. A. Aoto, F. R. Ornellas, A. G. Oliveira-Filho, 2009 .

Revisiting the F + HCl - HF + Cl reaction using a multireference coupled-cluster method

Y. A. Aoto, Andreas Ko¨hn, 2016 .