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N–H Activation of Ammonia by [{M(μ-OMe)(cod)}2] (M = Ir, Rh) Complexes: A DFT Study

Organometallics, 2015-08, Vol.34 (16), p.3959-3966

2015

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Dissociation Mode of the O–H Bond in Betanidin, pKa-Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods

International journal of molecular sciences, 2023-02, Vol.24 (3), p.2923

2023

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A DFT study on natural sensitizers with donor-π-acceptor architecture based on 1,7-diazaheptametine for applications in Dye-Sensitized Solar Cells (DSSC)

Computational and theoretical chemistry, 2024-02, Vol.1232, p.114450, Article 114450

2024

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Computational Insights Into Betanin for Dsscs: Unraveling Deprotonation Variations and Identifying Optimal Anchoring Sites on TiO2

Advanced theory and simulations, 2024-08, Vol.7 (8), p.n/a

2024

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Theoretical insight into mechanism of antioxidant capacity of atorvastatin and its o-hydroxy and p-hydroxy metabolites, using DFT methods

Computational and theoretical chemistry, 2022-08, Vol.1214, p.113758, Article 113758

2022

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Mechanism of Antioxidant Activity of Betanin, Betanidin and Respective C15-Epimers via Shape Theory, Molecular Dynamics, Density Functional Theory and Infrared Spectroscopy

Molecules (Basel, Switzerland), 2022-03, Vol.27 (6), p.2003

2022

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Shape Theory Applied to Molecular Docking and Automatic Localization of Ligand Binding Pockets in Large Proteins

ACS omega, 2022-12, Vol.7 (50), p.45991-46002

2022

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Computational Insights Into Betanin for Dsscs: Unraveling Deprotonation Variations and Identifying Optimal Anchoring Sites on TiO 2

Advanced theory and simulations, 2024-08, Vol.7 (8)

2024

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Kalanchoe daigremontiana leaf extract: A green stabilizing agent in synthesis of Silver Nanoparticles

Journal of physics. Conference series, 2019-06, Vol.1247 (1), p.12019

2019

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A computational study of stereospecifity in the thermal elimination reaction of menthyl benzoate in the gas phase

Journal of physical organic chemistry, 2009-10, Vol.22 (10), p.971-977

2009

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Green synthesis of magnetic nanoparticles using leaf extracts of Aloe vera and Kalanchoe daigremontiana to remove divalent mercury from natural waters

Journal of physics. Conference series, 2019-06, Vol.1247 (1), p.12021

2019

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Dissociation Mode of the O-H Bond in Betanidin, pK a -Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods

International journal of molecular sciences, 2023-02, Vol.24 (3)

2023

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Gas-Phase Elimination Reaction of Ethyl (5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study

International journal of chemical kinetics, 2016-01, Vol.48 (1), p.23-31

2016

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A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-12, Vol.113 (50), p.14008-14013

2009

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Experimental and theoretical determination of the antioxidant properties of isoespintanol (2-isopropyl-3,6-dimethoxy-5-methylphenol)

Journal of molecular structure, 2008-04, Vol.877 (1), p.1-6

2008

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Thermal decomposition of 4-hydroxy-2-butanone in m-xylene solution: Experimental and computational study

International journal of chemical kinetics, 2012-06, Vol.44 (6), p.407-413

2012

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Testing industrial laboratory dispersion method of Multi-Walled Carbon Nanotubes (MWCNTs) in aqueous medium

Journal of physics. Conference series, 2019-06, Vol.1247 (1), p.12011

2019

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Calorimetric and Computational Study of 3-Buten-1-ol and 3-Butyn-1-ol. Estimation of the Enthalpies of Formation of 1-Alkenols and 1-Alkynols

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-09, Vol.109 (34), p.7832-7838

2005

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Gas-Phase Elimination Reaction of Ethyl (5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study: ELIMINATION REACTION OF ETHYL (5-CYANOMETHYL-1,3,4-THIADIAZOL-2-YL)CARBAMATE

International journal of chemical kinetics, 2016-01, Vol.48 (1), p.23-31

2016

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Experimental and computational thermochemical study of 3-hydroxypropanenitrile

The Journal of chemical thermodynamics, 2007-10, Vol.39 (10), p.1377-1383

2007

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The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study

Modeling and Numerical Simulation of Material Science (Irvine, CA), 2013-10, Vol.3 (4), p.149-154

2013

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Sulfur-based redox reactions in Mo3S7(4+) and Mo3S4(4+) clusters bearing halide and 1,2-dithiolene ligands: a mass spectrometric and density functional theory study

Inorganic chemistry, 2010-09, Vol.49 (17), p.8045-8055

2010

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Sulfur-Based Redox Reactions in Mo 3 S 7 4+ and Mo 3 S 4 4+ Clusters Bearing Halide and 1,2-Dithiolene Ligands: a Mass Spectrometric and Density Functional Theory Study

Inorganic chemistry, 2010-09, Vol.49 (17), p.8045-8055

2010

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Theoretical study of the gas-phase thermolysis reaction of alkyl (ethyl, isopropyl, and tert-butyl) N,N-dimethylcarbamates and N,N-diethylcarbamates

Theoretical chemistry accounts, 2003-12, Vol.110 (6), p.377-386

2003

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Termólisis de ß-hidroxicetonas-ß-aril sustituidas. un estudio computacional

Dyna (Medellín, Colombia), 2006, Vol.73 (150), p.89-96

2006

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N–H Activation of Ammonia by [{M(μ-OMe)(cod)}2] (M = Ir, Rh) Complexes: A DFT Study

Dissociation Mode of the O–H Bond in Betanidin, pKa-Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods

A DFT study on natural sensitizers with donor-π-acceptor architecture based on 1,7-diazaheptametine for applications in Dye-Sensitized Solar Cells (DSSC)

Computational Insights Into Betanin for Dsscs: Unraveling Deprotonation Variations and Identifying Optimal Anchoring Sites on TiO2

Theoretical insight into mechanism of antioxidant capacity of atorvastatin and its o-hydroxy and p-hydroxy metabolites, using DFT methods

Mechanism of Antioxidant Activity of Betanin, Betanidin and Respective C15-Epimers via Shape Theory, Molecular Dynamics, Density Functional Theory and Infrared Spectroscopy

Shape Theory Applied to Molecular Docking and Automatic Localization of Ligand Binding Pockets in Large Proteins

Computational Insights Into Betanin for Dsscs: Unraveling Deprotonation Variations and Identifying Optimal Anchoring Sites on TiO 2

Kalanchoe daigremontiana leaf extract: A green stabilizing agent in synthesis of Silver Nanoparticles

A computational study of stereospecifity in the thermal elimination reaction of menthyl benzoate in the gas phase

Green synthesis of magnetic nanoparticles using leaf extracts of Aloe vera and Kalanchoe daigremontiana to remove divalent mercury from natural waters

Dissociation Mode of the O-H Bond in Betanidin, pK a -Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods

Gas-Phase Elimination Reaction of Ethyl (5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study

A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures

Experimental and theoretical determination of the antioxidant properties of isoespintanol (2-isopropyl-3,6-dimethoxy-5-methylphenol)

Thermal decomposition of 4-hydroxy-2-butanone in m-xylene solution: Experimental and computational study

Testing industrial laboratory dispersion method of Multi-Walled Carbon Nanotubes (MWCNTs) in aqueous medium

Calorimetric and Computational Study of 3-Buten-1-ol and 3-Butyn-1-ol. Estimation of the Enthalpies of Formation of 1-Alkenols and 1-Alkynols

Gas-Phase Elimination Reaction of Ethyl (5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study: ELIMINATION REACTION OF ETHYL (5-CYANOMETHYL-1,3,4-THIADIAZOL-2-YL)CARBAMATE

Experimental and computational thermochemical study of 3-hydroxypropanenitrile

The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study

Sulfur-based redox reactions in Mo3S7(4+) and Mo3S4(4+) clusters bearing halide and 1,2-dithiolene ligands: a mass spectrometric and density functional theory study

Sulfur-Based Redox Reactions in Mo 3 S 7 4+ and Mo 3 S 4 4+ Clusters Bearing Halide and 1,2-Dithiolene Ligands: a Mass Spectrometric and Density Functional Theory Study

Theoretical study of the gas-phase thermolysis reaction of alkyl (ethyl, isopropyl, and tert-butyl) N,N-dimethylcarbamates and N,N-diethylcarbamates

Termólisis de ß-hidroxicetonas-ß-aril sustituidas. un estudio computacional

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