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Selective Adsorption of Organic Micro-Pollutants by Smectite Clays Revealed from Atomistic Simulations

International journal of molecular sciences, 2023-09, Vol.24 (19), p.14781

2023

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Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study

Physical chemistry chemical physics : PCCP, 2012-08, Vol.14 (3), p.157-1514

2012

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Theoretical Study of the Adsorption of RNA/DNA Bases on the External Surfaces of Na+-Montmorillonite

Journal of physical chemistry. C, 2009-08, Vol.113 (31), p.13741-13749

2009

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Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (3), p.688-697

2010

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Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study

Minerals (Basel), 2021-01, Vol.11 (1), p.62

2021

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Understanding the Concept of Basicity in Zeolites. A DFT Study of the Methylation of Al−O−Si Bridging Oxygen Atoms

The journal of physical chemistry. B, 2006-12, Vol.110 (49), p.24947-24954

2006

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Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorillonite

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (2), p.945-954

2012

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A Periodic DFT Study of N2O4 Disproportionation on Alkali-Exchanged Zeolites X

Journal of physical chemistry. C, 2008-04, Vol.112 (14), p.5510-5519

2008

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Structural Behaviors of Cytosine into the Hydrated Interlayer of Na+‑Montmorillonite Clay. An ab Initio Molecular Dynamics Study

Journal of physical chemistry. C, 2013-12, Vol.117 (49), p.26179-26189

2013

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Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4 on Alkali-Cation-Exchanged Zeolite Y

Chemistry : a European journal, 2008-06, Vol.14 (17), p.5168-5177

2008

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Neural Network Approach for a Rapid Prediction of Metal-Supported Borophene Properties

Journal of the American Chemical Society, 2023-12, Vol.145 (50), p.27857-27866

2023

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Decomposition of Carbon Tetrachloride on Gold Surfaces

Journal of physical chemistry. C, 2020-09, Vol.124 (38), p.20874-20880

2020

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Influence of the pi-pi interaction on the hydrogen bonding capacity of stacked DNA/RNA bases

Nucleic acids research, 2005-01, Vol.33 (6), p.1779

2005

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Theoretical and experimental study of the fragmentation of protonated uracil

Chemical physics letters, 2014-06, Vol.605-606, p.108-114

2014

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Determination of layer charge density in expandable phyllosilicates with alkylammonium ions: A combined experimental and theoretical assessment of the method

Applied clay science, 2022-11, Vol.229, p.106665, Article 106665

2022

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Adsorption of nucleotides on clay surfaces: Effects of mineral composition, pH and solution salts

Applied clay science, 2020-06, Vol.190, p.105544, Article 105544

2020

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Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

Physical chemistry chemical physics : PCCP, 2014-08, Vol.16 (29), p.15558-15569

2014

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Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorilloniteElectronic supplementary information (ESI) available. See DOI: 10.1039/c1cp22454a

2011-12

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Fragmentation mechanisms of cytosine, adenine and guanine ionized bases

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (17), p.11813-11826

2015

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New zinc phthalocyanine derivatives for nitrogen dioxide sensors: A theoretical optoelectronic investigation

Journal of molecular graphics & modelling, 2019-05, Vol.88, p.174-182

2019

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Hydrogen-Induced Adsorption of Carbon Monoxide on the Gold Dimer Cation: A Joint Experimental and DFT Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (23), p.4404-4411

2017

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Acute aquatic toxicity of organic solvents modeled by QSARs

Journal of molecular modeling, 2016-12, Vol.22 (12), p.288-14, Article 288

2016

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Nucleobase Stacking at Clay Edges, a Favorable Interaction for RNA/DNA Oligomerization

ACS earth and space chemistry, 2019-06, Vol.3 (6), p.1023-1033

2019

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Quantitative structure–activity relationship to predict acute fish toxicity of organic solvents

Chemosphere (Oxford), 2013-10, Vol.93 (6), p.1094-1103

2013

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Theoretical study of HNCO formation from atomic nitrogen and carbon monoxide in the presence of water

Chemical physics, 2017-05, Vol.488-489, p.28-35

2017

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Selective Adsorption of Organic Micro-Pollutants by Smectite Clays Revealed from Atomistic Simulations

Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study

Theoretical Study of the Adsorption of RNA/DNA Bases on the External Surfaces of Na+-Montmorillonite

Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution

Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study

Understanding the Concept of Basicity in Zeolites. A DFT Study of the Methylation of Al−O−Si Bridging Oxygen Atoms

Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorillonite

A Periodic DFT Study of N2O4 Disproportionation on Alkali-Exchanged Zeolites X

Structural Behaviors of Cytosine into the Hydrated Interlayer of Na+‑Montmorillonite Clay. An ab Initio Molecular Dynamics Study

Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4 on Alkali-Cation-Exchanged Zeolite Y

Neural Network Approach for a Rapid Prediction of Metal-Supported Borophene Properties

Decomposition of Carbon Tetrachloride on Gold Surfaces

Influence of the pi-pi interaction on the hydrogen bonding capacity of stacked DNA/RNA bases

Theoretical and experimental study of the fragmentation of protonated uracil

Determination of layer charge density in expandable phyllosilicates with alkylammonium ions: A combined experimental and theoretical assessment of the method

Adsorption of nucleotides on clay surfaces: Effects of mineral composition, pH and solution salts

Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorilloniteElectronic supplementary information (ESI) available. See DOI: 10.1039/c1cp22454a

Fragmentation mechanisms of cytosine, adenine and guanine ionized bases

New zinc phthalocyanine derivatives for nitrogen dioxide sensors: A theoretical optoelectronic investigation

Hydrogen-Induced Adsorption of Carbon Monoxide on the Gold Dimer Cation: A Joint Experimental and DFT Investigation

Acute aquatic toxicity of organic solvents modeled by QSARs

Nucleobase Stacking at Clay Edges, a Favorable Interaction for RNA/DNA Oligomerization

Quantitative structure–activity relationship to predict acute fish toxicity of organic solvents

Theoretical study of HNCO formation from atomic nitrogen and carbon monoxide in the presence of water

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