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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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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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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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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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Theoretical study of the mechanism of thermal decomposition of carbonate esters in the gas phase

Journal of physical organic chemistry, 2005-02, Vol.18 (2), p.134-141

2005

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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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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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Computational study of the mechanism of thermal decomposition of xanthates in the gas phase (the Chugaev reaction)

Journal of physical organic chemistry, 2008-09, Vol.21 (9), p.797-807

2008

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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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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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A density functional theory study of the gas-phase elimination reactions of 4-arylideneimino-1,2,4-triazol-3(2H?)-ones and their 3(2H?)-thione analogues

Theoretical chemistry accounts, 2003-12, Vol.110 (6), p.387-394

2003

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Theoretical study on the thermolysis of methyl-3-hydroxypropanoate in m-xylene solution

Journal of molecular structure. Theochem, 2009-05, Vol.902 (1), p.41-48

2009

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

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

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

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

Theoretical study of the mechanism of thermal decomposition of carbonate esters in the gas phase

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

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

Computational study of the mechanism of thermal decomposition of xanthates in the gas phase (the Chugaev reaction)

Experimental and computational thermochemical study of 3-hydroxypropanenitrile

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

A density functional theory study of the gas-phase elimination reactions of 4-arylideneimino-1,2,4-triazol-3(2H?)-ones and their 3(2H?)-thione analogues

Theoretical study on the thermolysis of methyl-3-hydroxypropanoate in m-xylene solution

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