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An approach based on genetic algorithms and machine learning coupled for studying alloy and molecular clusters by optimizing quantum energy surfaces

Journal of computational chemistry, 2023-09, Vol.44 (24), p.1956-1969

2023

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DFT study of cisplatin@carbon nanohorns complexes

Journal of inorganic biochemistry, 2013-12, Vol.129, p.71-83

2013

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Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4 ≤ x + y ≤ 10)

Journal of molecular modeling, 2020-10, Vol.26 (11), p.317-317, Article 317

2020

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Determination of Anticancer Zn(II)–Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1H NMR and UV–VIS Spectra

ACS omega, 2020-02, Vol.5 (6), p.3030-3042

2020

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Structure and stability of Eu3+ complexes derivatives from non-steroidal anti-inflammatory drug ibuprofen through a DFT study

Computational and theoretical chemistry, 2022-03, Vol.1209, p.113602, Article 113602

2022

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Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study

Journal of chemical information and modeling, 2020-02, Vol.60 (2), p.500-512

2020

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Donor-acceptor diethynylsilane oligomers: A second-order nonlinear optical material

Journal of polymer science. Part B, Polymer physics, 2011-10, Vol.49 (19), p.1410-1419

2011

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Inclusion complexes between cisplatin and oxidized carbon nanostructures: A theoretical approach

Journal of inorganic biochemistry, 2018-01, Vol.178, p.134-143

2018

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Chemical characteristics of a heteropolysaccharide from Tylopilus ballouii mushroom and its antioxidant and anti-inflammatory activities

Carbohydrate polymers, 2016-06, Vol.144, p.400-409

2016

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Molecular dynamics of carbon nanohorns and their complexes with cisplatin in aqueous solution

Journal of molecular graphics & modelling, 2019-06, Vol.89, p.167-177

2019

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Role of transverse diameter of the rectum in lower urinary tract symptoms and functional constipation in children and adolescents

Journal of paediatrics and child health, 2021-01, Vol.57 (1), p.121-125

2021

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Theoretical Study of the Formation of Inclusion Complex between Cisplatin and Single-Wall Carbon Nanotube

Journal of physical chemistry. C, 2015-04, Vol.119 (15), p.8394-8401

2015

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A DFT study of molecular structure and 1H NMR, IR, and UV‐Vis spectrum of Zn(II)‐kaempferol complexes: A metal‐flavonoid complex showing enhanced anticancer activity

International journal of quantum chemistry, 2018-12, Vol.118 (23), p.n/a

2018

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Crystal Structure and 1H NMR Experimental and Theoretical Study of Conformers of 5-Methyl-1-(4’-methylphenylsulfonylamino)-1H-[1,2,3]-triazole-4-carboxylic Acid Ethyl Ester and 5-Methyl-1-(phenylsulfonylamino)-1H-[1,2,3]-triazole-4-carboxylic Acid Ethyl Ester

Journal of the Brazilian Chemical Society, 2020-05, Vol.31 (5), p.867-885

2020

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Modeling of a Resistive Voltage Divider by Rational Functions: Uncertainty Evaluation

IEEE transactions on instrumentation and measurement, 2021, Vol.70, p.1-8

2021

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Structure, Stability, and Infrared Spectrum of Capped Carbon Cones: A DFTB Study

Journal of physical chemistry. C, 2014-10, Vol.118 (42), p.24761-24768

2014

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Water Solvent Effect on Theoretical Evaluation of 1H NMR Chemical Shifts: o‑Methyl-Inositol Isomer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-04, Vol.121 (14), p.2839-2846

2017

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Water Solvent Effect on Theoretical Evaluation of 1 H NMR Chemical Shifts: o-Methyl-Inositol Isomer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-04, Vol.121 (14), p.2839-2846

2017

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Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of 1 H NMR Chemical Shifts

ChemistryOpen (Weinheim), 2018-11, Vol.7 (11), p.902-913

2018

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Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of 1H NMR Chemical Shifts

ChemistryOpen (Weinheim), 2018-11, Vol.7 (11), p.902-913

2018

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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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Determination of Anticancer Zn(II)-Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1 H NMR and UV-VIS Spectra

ACS omega, 2020-02, Vol.5 (6), p.3030-3042

2020

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Structural analysis of flavonoids in solution through DFT 1H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

Chemical physics letters, 2017-05, Vol.676, p.46-52

2017

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Exploring the Intense Lanthanide Luminescence and High Thermal Stability in a New Mixed Eu 3+ /Tb 3+ Organic Framework Series for Marking in Gunshot Residues

Journal of physical chemistry. C, 2022-09, Vol.126 (38), p.16568-16577

2022

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Cisplatin release from inclusion complex formed by oxidized carbon nanotube: A DFT study

Chemical physics letters, 2021-07, Vol.774, p.138619, Article 138619

2021

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An approach based on genetic algorithms and machine learning coupled for studying alloy and molecular clusters by optimizing quantum energy surfaces

DFT study of cisplatin@carbon nanohorns complexes

Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4 ≤ x + y ≤ 10)

Determination of Anticancer Zn(II)–Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1H NMR and UV–VIS Spectra

Structure and stability of Eu3+ complexes derivatives from non-steroidal anti-inflammatory drug ibuprofen through a DFT study

Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study

Donor-acceptor diethynylsilane oligomers: A second-order nonlinear optical material

Inclusion complexes between cisplatin and oxidized carbon nanostructures: A theoretical approach

Chemical characteristics of a heteropolysaccharide from Tylopilus ballouii mushroom and its antioxidant and anti-inflammatory activities

Molecular dynamics of carbon nanohorns and their complexes with cisplatin in aqueous solution

Role of transverse diameter of the rectum in lower urinary tract symptoms and functional constipation in children and adolescents

Theoretical Study of the Formation of Inclusion Complex between Cisplatin and Single-Wall Carbon Nanotube

A DFT study of molecular structure and 1H NMR, IR, and UV‐Vis spectrum of Zn(II)‐kaempferol complexes: A metal‐flavonoid complex showing enhanced anticancer activity

Crystal Structure and 1H NMR Experimental and Theoretical Study of Conformers of 5-Methyl-1-(4’-methylphenylsulfonylamino)-1H-[1,2,3]-triazole-4-carboxylic Acid Ethyl Ester and 5-Methyl-1-(phenylsulfonylamino)-1H-[1,2,3]-triazole-4-carboxylic Acid Ethyl Ester

Modeling of a Resistive Voltage Divider by Rational Functions: Uncertainty Evaluation

Structure, Stability, and Infrared Spectrum of Capped Carbon Cones: A DFTB Study

Water Solvent Effect on Theoretical Evaluation of 1H NMR Chemical Shifts: o‑Methyl-Inositol Isomer

Water Solvent Effect on Theoretical Evaluation of 1 H NMR Chemical Shifts: o-Methyl-Inositol Isomer

Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of 1 H NMR Chemical Shifts

Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of 1H NMR Chemical Shifts

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

Determination of Anticancer Zn(II)-Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1 H NMR and UV-VIS Spectra

Structural analysis of flavonoids in solution through DFT 1H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

Exploring the Intense Lanthanide Luminescence and High Thermal Stability in a New Mixed Eu 3+ /Tb 3+ Organic Framework Series for Marking in Gunshot Residues

Cisplatin release from inclusion complex formed by oxidized carbon nanotube: A DFT study

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