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

Advanced theory and simulations, 2024-06

2024

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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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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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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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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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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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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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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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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

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

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

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

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

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

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

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

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

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

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