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S-Se oxidative addition to auranofin derivatives: a DFT study

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (6), p.5517-5528

2024

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Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift

Magnetochemistry, 2023-07, Vol.9 (7), p.172

2023

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An investigation of the predominant structure of antibiotic azithromycin in chloroform solution through NMR and thermodynamic analysis

Physical chemistry chemical physics : PCCP, 2022-09, Vol.24 (37), p.22845-22858

2022

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Predicting Pt-195 NMR Chemical Shift and 1J(195Pt-31P) Coupling Constant for Pt(0) Complexes Using the NMR-DKH Basis Sets

Magnetochemistry, 2021-11, Vol.7 (11), p.148

2021

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Predicting the structure and NMR coupling constant 1 J( 129 Xe- 19 F) of XeF 6 using quantum mechanics methods

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (12), p.7240-7246

2021

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Predicting the structure and NMR coupling constant 1J(129Xe–19F) of XeF6 using quantum mechanics methods

Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (12), p.7240-7246

2021

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Computational Prediction of Tc-99 NMR Chemical Shifts in Technetium Complexes with Radiopharmaceutical Applications

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-08, Vol.126 (32), p.5434-5448

2022

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Molecular modeling of multi-target analogs of huperzine A and applications in Alzheimer’s disease

Journal of molecular modeling, 2024-07, Vol.30 (7), p.200, Article 200

2024

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The role of tridentate ligands on the redox stability of anticancer gold(III) complexes

Journal of inorganic biochemistry, 2022-11, Vol.236, p.111970-111970, Article 111970

2022

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Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects

Journal of molecular modeling, 2021-11, Vol.27 (11), p.322-322, Article 322

2021

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Role of the Enzymatic Environment in the Reactivity of the AuIII-C^N^C Anticancer Complexes

Inorganic chemistry, 2021-03, Vol.60 (5), p.3181-3195

2021

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Role of the Enzymatic Environment in the Reactivity of the Au III -C^N^C Anticancer Complexes

Inorganic chemistry, 2021-03, Vol.60 (5), p.3181-3195

2021

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Antivirals virtual screening to SARS-CoV-2 non-structural proteins

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (19), p.8989-9003

2022

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1H and 195Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

RSC advances, 2021-01, Vol.11 (1), p.599-611

2021

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Predicting the structure and NMR coupling constant (Xe-F) of XeF using quantum mechanics methods

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (12), p.724-7246

2021

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Intramolecular force field for carboxylate Pt(II)-complexes

Theoretical chemistry accounts, 2022-08, Vol.141 (8), Article 42

2022

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Assessment of the computational protocol to predict standard reduction potential of Pt(IV) complexes

Computational and theoretical chemistry, 2023-07, Vol.1225, p.114132, Article 114132

2023

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Theoretical study of the influence of electron push or pull bipyridine ligands on the electronic structure of Eu3+ ibuprofenate complexes

Computational and theoretical chemistry, 2024-02, Vol.1232, p.114459, Article 114459

2024

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1 H and 195 Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

RSC advances, 2021, Vol.11 (1), p.599-611

2021

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H and Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

RSC advances, 2020-12, Vol.11 (1), p.599-611

2020

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1 H and 195 Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

RSC advances, 2020-12, Vol.11 (1), p.599

2020

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Melatonin acts through MT1/MT2 receptors to activate hypothalamic Akt and suppress hepatic gluconeogenesis in rats

American journal of physiology: endocrinology and metabolism, 2013-07, Vol.305 (2), p.E230-E242

2013

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Computational protocol to predict hyperpolarizabilities of large π-conjugated organic push–pull molecules

Organic electronics, 2016-01, Vol.28, p.111-117

2016

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Adsorption study of antibiotics on silver nanoparticle surfaces by surface-enhanced Raman scattering spectroscopy

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015-02, Vol.136, p.979-985

2015

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Infection by Moniliophthora perniciosa reprograms tomato Micro-Tom physiology, establishes a sink, and increases secondary cell wall synthesis

Journal of experimental botany, 2022-06, Vol.73 (11), p.3651-3670

2022

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S-Se oxidative addition to auranofin derivatives: a DFT study

Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift

An investigation of the predominant structure of antibiotic azithromycin in chloroform solution through NMR and thermodynamic analysis

Predicting Pt-195 NMR Chemical Shift and 1J(195Pt-31P) Coupling Constant for Pt(0) Complexes Using the NMR-DKH Basis Sets

Predicting the structure and NMR coupling constant 1 J( 129 Xe- 19 F) of XeF 6 using quantum mechanics methods

Predicting the structure and NMR coupling constant 1J(129Xe–19F) of XeF6 using quantum mechanics methods

Computational Prediction of Tc-99 NMR Chemical Shifts in Technetium Complexes with Radiopharmaceutical Applications

Molecular modeling of multi-target analogs of huperzine A and applications in Alzheimer’s disease

The role of tridentate ligands on the redox stability of anticancer gold(III) complexes

Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects

Role of the Enzymatic Environment in the Reactivity of the AuIII-C^N^C Anticancer Complexes

Role of the Enzymatic Environment in the Reactivity of the Au III -C^N^C Anticancer Complexes

Antivirals virtual screening to SARS-CoV-2 non-structural proteins

1H and 195Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

Predicting the structure and NMR coupling constant (Xe-F) of XeF using quantum mechanics methods

Intramolecular force field for carboxylate Pt(II)-complexes

Assessment of the computational protocol to predict standard reduction potential of Pt(IV) complexes

Theoretical study of the influence of electron push or pull bipyridine ligands on the electronic structure of Eu3+ ibuprofenate complexes

1 H and 195 Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

H and Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

1 H and 195 Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

Melatonin acts through MT1/MT2 receptors to activate hypothalamic Akt and suppress hepatic gluconeogenesis in rats

Computational protocol to predict hyperpolarizabilities of large π-conjugated organic push–pull molecules

Adsorption study of antibiotics on silver nanoparticle surfaces by surface-enhanced Raman scattering spectroscopy

Infection by Moniliophthora perniciosa reprograms tomato Micro-Tom physiology, establishes a sink, and increases secondary cell wall synthesis

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