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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
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.
Physical Chemistry Chemical Physics : PCCP|July 10, 2024
Towards reliable and efficient modeling of [Cu2O2]2+-based compound electronic structures with the partially fixed reference space protocolsMatheus Morato F de Moraes, Paweł Tecmer
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
Physical Chemistry Chemical Physics : PCCP|July 2, 2024
Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster studyMarta Gałyńska, Matheus Morato F de Moraes, Paweł Tecmer, et al.
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
Journal of Chemical Theory and Computation|May 14, 2025
Frozen-Pair-Type pCCD-Based Methods and Their Double Ionization Variants to Predict Properties of Prototypical BN-Doped Light EmittersRam Dhari Pandey, Matheus Morato F de Moraes, Katharina Boguslawski, et al.
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
Journal of Chemical Theory and Computation|May 29, 2024
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical CorrelationRahul Chakraborty, Matheus Morato F de Moraes, Katharina Boguslawski, et al.
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