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The Journal of Chemical Physics|September 1, 2022
Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction modelYuri Alexandre Aoto
The Journal of Chemical Physics|February 22, 2016
Internally contracted multireference coupled-cluster theory in a multistate frameworkYuri Alexandre Aoto, Andreas Köhn
Physical Chemistry Chemical Physics : PCCP|October 11, 2016
Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster methodYuri Alexandre Aoto, Andreas Köhn
The Journal of Physical Chemistry. A|January 19, 2007
Predicting new molecular species of potential interest to atmospheric chemistry: the isomers HSBr and HBrSYuri Alexandre Aoto, Fernando R Ornellas
The Journal of Physical Chemistry. A|November 20, 2023
Multi-d-Occupancy as an Alternative Definition for the Double d-Shell EffectMatheus Morato F de Moraes, Yuri Alexandre Aoto
The Journal of Physical Chemistry. A|January 17, 2009
New molecular species of potential interest to atmospheric chemistry: isomers on the [H, S2, Br] potential energy surfaceAntonio Gustavo S de Oliveira-Filho, Yuri Alexandre Aoto, Fernando R Ornellas
Journal of Chemical Theory and Computation|February 23, 2019
Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third OrderYuri Alexandre Aoto, Arne Bargholz, Daniel Kats, et al.
The Journal of Chemical Physics|March 17, 2011
Metastable BrO2+ and NBr2+ molecules in the gas phaseYuri Alexandre Aoto, Antonio Gustavo S de Oliveira-Filho, Klaus Franzreb, et al.
Physical Chemistry Chemical Physics : PCCP|October 19, 2020
Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrinJhonathan Rosa de Souza, Matheus Morato F de Moraes, Yuri Alexandre Aoto, et al.
Journal of Molecular Modeling|April 28, 2023
Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmarkRaissa Lohanna Gomes Quintino Corrêa, Matheus Morato Ferreira de Moraes, Kléber Thiago de Oliveira, et al.
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