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Atomic-Level Understanding for the Enhanced Generation of Hydrogen Peroxide by the Introduction of an Aryl Amino Group in Polymeric Carbon Nitrides

ACS catalysis, 2021-11, Vol.11 (22), p.14087-14101

2021

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Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model

Journal of chemical theory and computation, 2009-07, Vol.5 (7), p.1838-1848

2009

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Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field

Physical chemistry chemical physics : PCCP, 2013-09, Vol.15 (36), p.15062-15077

2013

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Characterization of the adsorption dynamics of trisodium citrate on gold in water solution

RSC advances, 2017, Vol.7 (78), p.49655-49663

2017

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Interaction of β-sheet folds with a gold surface

PloS one, 2011, Vol.6 (6), p.e20925-e20925

2011

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Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate

Journal of physical chemistry. C, 2016-02, Vol.120 (5), p.2787-2796

2016

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Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution

Journal of physical chemistry. C, 2012-03, Vol.116 (8), p.5141-5150

2012

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Journey toward the Surface: How Glycine Adsorbs on Titania in Water Solution

Journal of physical chemistry. C, 2012-08, Vol.116 (34), p.18318-18326

2012

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Lignin-Supported Heterogeneous Photocatalyst for the Direct Generation of H2O2 from Seawater

Journal of the American Chemical Society, 2022-02, Vol.144 (6), p.2603-2613

2022

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Experimental and theoretical elucidation of catalytic pathways in TiO2-initiated prebiotic polymerization

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (10), p.5435-5447

2019

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Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

Physical chemistry chemical physics : PCCP, 2011-02, Vol.13 (6), p.2160-2166

2011

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Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (4), p.1000-1006

2010

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Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (37), p.16689-16697

2011

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Molecularly Imprinted Nanoparticles towards MMP9 for Controlling Cardiac ECM after Myocardial Infarction: A Predictive Experimental-Computational Chemistry Investigation

Biomedicines, 2022-08, Vol.10 (9), p.2070

2022

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Computational Study of the One- and Two-Photon Absorption and Circular Dichroism of (l)-Tryptophan

The journal of physical chemistry. B, 2010-05, Vol.114 (19), p.6500-6512

2010

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An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets

Journal of chemical theory and computation, 2011-03, Vol.7 (3), p.699-706

2011

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Structure–Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.300-307

2013

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Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics

Nanoscale, 2020-02, Vol.12 (5), p.3103-3111

2020

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Atomistic Modelling of Si Nanoparticles Synthesis

Crystals (Basel), 2017-02, Vol.7 (2), p.54-54

2017

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Reactive force field simulations of silicon clusters

Advances in physics: X, 2019-01, Vol.4 (1), p.1634487

2019

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Effects Due to Interadsorbate Interactions on the Dipeptide/TiO2 Surface Binding Mechanism Investigated by Molecular Dynamics Simulations

Journal of physical chemistry. C, 2007-05, Vol.111 (21), p.7765-7771

2007

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Disclosing gate-opening/closing events inside a flexible metal–organic framework loaded with CO2 by reactive and essential dynamics

Nanoscale, 2023-09, Vol.15 (35), p.14505-14513

2023

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Disclosing gate-opening/closing events inside a flexible metal-organic framework loaded with CO by reactive and essential dynamics

Nanoscale, 2023-09, Vol.15 (35), p.1455-14513

2023

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Disclosing gate-opening/closing events inside a flexible metal–organic framework loaded with CO 2 by reactive and essential dynamics

Nanoscale, 2023-09, Vol.15 (35), p.14505-14513

2023

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Exploring the mechanisms of drug-delivery by decorated ZnO nanoparticles through predictive ReaxFF molecular dynamics simulations

Nanoscale, 2022-09, Vol.14 (36), p.13123-13131

2022

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Atomic-Level Understanding for the Enhanced Generation of Hydrogen Peroxide by the Introduction of an Aryl Amino Group in Polymeric Carbon Nitrides

Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model

Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field

Characterization of the adsorption dynamics of trisodium citrate on gold in water solution

Interaction of β-sheet folds with a gold surface

Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate

Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution

Journey toward the Surface: How Glycine Adsorbs on Titania in Water Solution

Lignin-Supported Heterogeneous Photocatalyst for the Direct Generation of H2O2 from Seawater

Experimental and theoretical elucidation of catalytic pathways in TiO2-initiated prebiotic polymerization

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study

Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations

Molecularly Imprinted Nanoparticles towards MMP9 for Controlling Cardiac ECM after Myocardial Infarction: A Predictive Experimental-Computational Chemistry Investigation

Computational Study of the One- and Two-Photon Absorption and Circular Dichroism of (l)-Tryptophan

An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets

Structure–Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study

Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics

Atomistic Modelling of Si Nanoparticles Synthesis

Reactive force field simulations of silicon clusters

Effects Due to Interadsorbate Interactions on the Dipeptide/TiO2 Surface Binding Mechanism Investigated by Molecular Dynamics Simulations

Disclosing gate-opening/closing events inside a flexible metal–organic framework loaded with CO2 by reactive and essential dynamics

Disclosing gate-opening/closing events inside a flexible metal-organic framework loaded with CO by reactive and essential dynamics

Disclosing gate-opening/closing events inside a flexible metal–organic framework loaded with CO 2 by reactive and essential dynamics

Exploring the mechanisms of drug-delivery by decorated ZnO nanoparticles through predictive ReaxFF molecular dynamics simulations

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