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

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5291-5316

2017

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DESIGN BIOINSPIRADO DE CORANTES

Química Nova, 2025, Vol.48 (3)

2025

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Benchmarking DFT functionals for photophysics of pyranoflavylium cations

Journal of molecular graphics & modelling, 2023-07, Vol.122, p.108460-108460, Article 108460

2023

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

Molecular physics, 2020-11, Vol.118 (21-22), p.e1743889

2020

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

The Journal of chemical physics, 2011-07, Vol.135 (4), p.044308-044308-6

2011

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Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model

The Journal of chemical physics, 2022-08, Vol.157 (8), p.084109-084109

Aoto, Yuri Alexandre

2022

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

Physical chemistry chemical physics : PCCP, 2016-11, Vol.18 (44), p.30241-30253

2016

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Internally contracted multireference coupled-cluster theory in a multistate framework

The Journal of chemical physics, 2016-02, Vol.144 (7), p.074103-074103

2016

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Multi- d -Occupancy as an Alternative Definition for the Double d -Shell Effect

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-12, Vol.127 (48), p.10075-10090

2023

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Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster methodElectronic supplementary information (ESI) available: Ab initio points, PES subroutines and extra information. See DOI: 10.1039/c6cp05782a

2016-11

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

Physical chemistry chemical physics : PCCP, 2016-11, Vol.18 (44), p.30241-30253

2016

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

Journal of molecular spectroscopy, 2022-03, Vol.385, p.111611, Article 111611

2022

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

Journal of chemical theory and computation, 2019-04, Vol.15 (4), p.2291-2305

2019

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

Theoretical chemistry accounts, 2020-04, Vol.139 (4), Article 71

2020

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

Physical chemistry chemical physics : PCCP, 2020-11, Vol.22 (41), p.23886-23898

2020

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Perimetric coordinate system in potential energy surfaces, spline interpolations, and the study of triatomic reaction dynamics

Theoretical chemistry accounts, 2014-09, Vol.133 (9), Article 1547

2014

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

Physical review. A, 2020-11, Vol.102 (5), Article 052803

2020

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Childhood dietary intake: Comparison between anorexia nervosa and healthy leanness

Pediatrics international, 2019-01, Vol.61 (1), p.73-79

2019

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

Journal of molecular modeling, 2023-05, Vol.29 (5), p.166-166, Article 166

2023

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Structural and spectroscopic properties of the diazocarbene radical (CNN) and its ions CNN+ and CNN−: a high-level theoretical investigation

Molecular physics, 2010-08, Vol.108 (16), p.2061-2071

2010

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Predicting New Molecular Species of Potential Interest to Atmospheric Chemistry: The Isomers HSBr and HBrS

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-01, Vol.111 (3), p.521-525

2007

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Metastable BrO2+ and NBr2+ molecules in the gas phase

The Journal of chemical physics, 2011-03, Vol.134 (10), p.104303-104303

2011

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Metastable BrO 2+ and NBr 2+ molecules in the gas phase

The Journal of chemical physics, 2011-03, Vol.134 (10), p.104303-104303-7

2011

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Predicting New Molecular Species of Potential Interest to Atmospheric Chemistry: The Isomers HSBr and HBrS

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-01, Vol.111 (3), p.521-525

2007

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-02, Vol.113 (7), p.1397-1402

2009

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

DESIGN BIOINSPIRADO DE CORANTES

Benchmarking DFT functionals for photophysics of pyranoflavylium cations

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

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

Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model

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

Internally contracted multireference coupled-cluster theory in a multistate framework

Multi- d -Occupancy as an Alternative Definition for the Double d -Shell Effect

Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster methodElectronic supplementary information (ESI) available: Ab initio points, PES subroutines and extra information. See DOI: 10.1039/c6cp05782a

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

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

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

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

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

Perimetric coordinate system in potential energy surfaces, spline interpolations, and the study of triatomic reaction dynamics

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

Childhood dietary intake: Comparison between anorexia nervosa and healthy leanness

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

Structural and spectroscopic properties of the diazocarbene radical (CNN) and its ions CNN+ and CNN−: a high-level theoretical investigation

Predicting New Molecular Species of Potential Interest to Atmospheric Chemistry: The Isomers HSBr and HBrS

Metastable BrO2+ and NBr2+ molecules in the gas phase

Metastable BrO 2+ and NBr 2+ molecules in the gas phase

Predicting New Molecular Species of Potential Interest to Atmospheric Chemistry: The Isomers HSBr and HBrS

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

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