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Atrazine Desorption Mechanism from an Hydrated Calcium Montmorillonite-A DFT Molecular Dynamics Study

International journal of molecular sciences, 2024-02, Vol.25 (3), p.1604

2024

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Chemical Bonding in Phosphane and Amine Complexes of Main Group Elements and Transition Metals

Inorganic chemistry, 2006-08, Vol.45 (17), p.6956-6964

2006

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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca(2+) -montmorillonite clay surfaces

Journal of computational chemistry, 2017-01, Vol.38 (3), p.133-143

2017

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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+‐montmorillonite clay surfaces

Journal of computational chemistry, 2017-01, Vol.38 (3), p.133-143

2017

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Interaction of Metamitron and Fenhexamid with Ca 2+ -Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study

Journal of computational chemistry, 2019-05, Vol.40 (14), p.1449-1462

2019

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Desorption Mechanism of a Pesticide from a Hydrated Calcium Montmorillonite Unraveled by Molecular Dynamics Simulations

Journal of physical chemistry. C, 2023-07, Vol.127 (27), p.12953-12966

2023

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Interaction of Metamitron and Fenhexamid with Ca2+‐Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study

Journal of computational chemistry, 2019-05, Vol.40 (14), p.1449-1462

2019

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Pesticide interaction with environmentally important cations: A theoretical study of atrazine in interaction with two Ca2+ cations

Computational and theoretical chemistry, 2013-10, Vol.1022, p.6-13

2013

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Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

Critical reviews in environmental science and technology, 2015-06, Vol.45 (12), p.1277-1377

2015

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Direct selected multireference configuration interaction calculations for large systems using localized orbitals

The Journal of chemical physics, 2011-07, Vol.135 (1), p.014101-014101-14

2011

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Pesticide interaction with environmentally important cations: A theoretical study of atrazine

Computational and theoretical chemistry, 2011-06, Vol.966 (1), p.284-298

2011

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Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid

Computational and theoretical chemistry, 2017-10, Vol.1117, p.220-234

2017

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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca 2+ -montmorillonite clay surfaces

Journal of computational chemistry, 2017-01, Vol.38 (3), p.133-143

2017

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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca^sup 2+^-montmorillonite clay surfaces

Journal of computational chemistry, 2017-01, Vol.38 (3), p.133

2017

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Why Is BCl3 a Stronger Lewis Acid with Respect to Strong Bases than BF3?

Inorganic chemistry, 2003-12, Vol.42 (24), p.7990-7994

2003

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DFT modeling of reactivity in an ionic liquid: How many ion pairs

Journal of computational chemistry, 2008-04, Vol.29 (6), p.892-899

2008

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Categorizing chlordecone potential degradation products to explore their environmental fate

The Science of the total environment, 2017-01, Vol.574, p.781-795

2017

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Accuracy of Computational Chemistry Methods to Calculate Organic Contaminant Molecular Properties

ChemistrySelect (Weinheim), 2022-12, Vol.7 (48), p.n/a

2022

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TyPol – A new methodology for organic compounds clustering based on their molecular characteristics and environmental behavior

Chemosphere (Oxford), 2014-09, Vol.111, p.613-622

2014

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OFT modeling of reactivity in an ionic liquid: How many ion pairs?

Journal of computational chemistry, 2008-04, Vol.29 (6), p.892

2008

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C−H Bond Activation of Benzene by Unsaturated η2-Cyclopropene and η2-Benzyne Complexes of Niobium

Journal of the American Chemical Society, 2010-10, Vol.132 (40), p.14239-14250

2010

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Why Is BCl 3 a Stronger Lewis Acid with Respect to Strong Bases than BF 3 ?

Inorganic chemistry, 2003-12, Vol.42 (24), p.7990-7994

2003

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Large systems at ab initio multireference level: A cheap treatmentthanks to a division into fragments

The Journal of chemical physics, 2005-09, Vol.123 (10), p.104105-104105-6

2005

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C−H Bond Activation of Benzene by Unsaturated η 2 -Cyclopropene and η 2 -Benzyne Complexes of Niobium

Journal of the American Chemical Society, 2010-10, Vol.132 (40), p.14239-14250

2010

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Large systems at ab initio multireference level: a cheap treatment thanks to a division into fragments

The Journal of chemical physics, 2005-09, Vol.123 (10), p.104105-104105

2005

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Atrazine Desorption Mechanism from an Hydrated Calcium Montmorillonite-A DFT Molecular Dynamics Study

Chemical Bonding in Phosphane and Amine Complexes of Main Group Elements and Transition Metals

Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca(2+) -montmorillonite clay surfaces

Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+‐montmorillonite clay surfaces

Interaction of Metamitron and Fenhexamid with Ca 2+ -Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study

Desorption Mechanism of a Pesticide from a Hydrated Calcium Montmorillonite Unraveled by Molecular Dynamics Simulations

Interaction of Metamitron and Fenhexamid with Ca2+‐Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study

Pesticide interaction with environmentally important cations: A theoretical study of atrazine in interaction with two Ca2+ cations

Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

Direct selected multireference configuration interaction calculations for large systems using localized orbitals

Pesticide interaction with environmentally important cations: A theoretical study of atrazine

Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid

Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca 2+ -montmorillonite clay surfaces

Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca^sup 2+^-montmorillonite clay surfaces

Why Is BCl3 a Stronger Lewis Acid with Respect to Strong Bases than BF3?

DFT modeling of reactivity in an ionic liquid: How many ion pairs

Categorizing chlordecone potential degradation products to explore their environmental fate

Accuracy of Computational Chemistry Methods to Calculate Organic Contaminant Molecular Properties

TyPol – A new methodology for organic compounds clustering based on their molecular characteristics and environmental behavior

OFT modeling of reactivity in an ionic liquid: How many ion pairs?

C−H Bond Activation of Benzene by Unsaturated η2-Cyclopropene and η2-Benzyne Complexes of Niobium

Why Is BCl 3 a Stronger Lewis Acid with Respect to Strong Bases than BF 3 ?

Large systems at ab initio multireference level: A cheap treatmentthanks to a division into fragments

C−H Bond Activation of Benzene by Unsaturated η 2 -Cyclopropene and η 2 -Benzyne Complexes of Niobium

Large systems at ab initio multireference level: a cheap treatment thanks to a division into fragments

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