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Role of Solvent on Charge Transfer in 7‑Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.4087-4096

Pedone, Alfonso

2013

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Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review

Journal of physical chemistry. C, 2009-12, Vol.113 (49), p.20773-20784

Pedone, Alfonso

2009

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Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters

The Journal of chemical physics, 2022-05, Vol.156 (19), p.194501-194501

2022

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Multiscale Molecular Dynamics Simulation of Multiple Protein Adsorption on Gold Nanoparticles

International journal of molecular sciences, 2019-07, Vol.20 (14), p.3539

2019

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Disclosing the Interaction of Gold Nanoparticles with Aβ(1-40) Monomers through Replica Exchange Molecular Dynamics Simulations

International journal of molecular sciences, 2020-12, Vol.22 (1), p.26

2020

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SERS, XPS and DFT Study of Xanthine Adsorbed on Citrate-Stabilized Gold Nanoparticles

Sensors (Basel, Switzerland), 2019-06, Vol.19 (12), p.2700

2019

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Insights into the Effect of Curcumin and (-)-Epigallocatechin-3-Gallate on the Aggregation of Aβ(1-40) Monomers by Means of Molecular Dynamics

International journal of molecular sciences, 2020-07, Vol.21 (15), p.5462

2020

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Structural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its Assessment

Scientific reports, 2020-02, Vol.10 (1), p.2906-2906, Article 2906

2020

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Development and Application of a ReaxFF Reactive Force Field for Cerium Oxide/Water Interfaces

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-07, Vol.125 (25), p.5693-5708

2021

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Unraveling the internal conversion process within the Q-bands of a chlorophyll-like-system through surface-hopping molecular dynamics simulations

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094110-094110

2021

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Computational Insight into the Effect of Natural Compounds on the Destabilization of Preformed Amyloid-β(1⁻40) Fibrils

Molecules (Basel, Switzerland), 2018-05, Vol.23 (6), p.1320

2018

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Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT‐GIPAW calculations

Journal of the American Ceramic Society, 2019-12, Vol.102 (12), p.7225-7243

2019

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Interatomic potentials for oxide glasses: Past, present, and future

Journal of non-crystalline solids. X, 2022-09, Vol.15, p.100115, Article 100115

2022

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Quantum-Chemistry Study of the Hydrolysis Reaction Profile in Borate Networks: A Benchmark

Molecules (Basel, Switzerland), 2024-03, Vol.29 (6), p.1227

2024

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Can DFT Calculations Provide Useful Information for SERS Applications?

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.573

2023

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Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses

The journal of physical chemistry. B, 2015-03, Vol.119 (10), p.4009-4019

2015

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Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses

RSC advances, 2013, Vol.3 (27), p.10550

2013

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Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory

Journal of physical chemistry. C, 2017-03, Vol.121 (10), p.5747-5752

2017

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Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations

The journal of physical chemistry. B, 2013-04, Vol.117 (15), p.4142-4150

2013

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A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses

The journal of physical chemistry. B, 2006-06, Vol.110 (24), p.11780-11795

2006

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Role of Host–Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation

Journal of physical chemistry. C, 2012-08, Vol.116 (33), p.17807-17818

2012

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Effects of Substituents on Transport Properties of Molecular Materials for Organic Solar Cells: A Theoretical Investigation

Chemistry of materials, 2017-01, Vol.29 (2), p.673-681

2017

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Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation

Chemphyschem, 2010-06, Vol.11 (9), p.1812-1832

2010

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Supercritical CO2 Confined in Palygorskite and Sepiolite Minerals: A Classical Molecular Dynamics Investigation

Journal of physical chemistry. C, 2016-12, Vol.120 (47), p.26945-26954

2016

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New Insight into Mixing Fluoride and Chloride in Bioactive Silicate Glasses

Scientific reports, 2018-01, Vol.8 (1), p.1316-10, Article 1316

2018

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Role of Solvent on Charge Transfer in 7‑Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations

Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review

Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters

Multiscale Molecular Dynamics Simulation of Multiple Protein Adsorption on Gold Nanoparticles

Disclosing the Interaction of Gold Nanoparticles with Aβ(1-40) Monomers through Replica Exchange Molecular Dynamics Simulations

SERS, XPS and DFT Study of Xanthine Adsorbed on Citrate-Stabilized Gold Nanoparticles

Insights into the Effect of Curcumin and (-)-Epigallocatechin-3-Gallate on the Aggregation of Aβ(1-40) Monomers by Means of Molecular Dynamics

Structural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its Assessment

Development and Application of a ReaxFF Reactive Force Field for Cerium Oxide/Water Interfaces

Unraveling the internal conversion process within the Q-bands of a chlorophyll-like-system through surface-hopping molecular dynamics simulations

Computational Insight into the Effect of Natural Compounds on the Destabilization of Preformed Amyloid-β(1⁻40) Fibrils

Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT‐GIPAW calculations

Interatomic potentials for oxide glasses: Past, present, and future

Quantum-Chemistry Study of the Hydrolysis Reaction Profile in Borate Networks: A Benchmark

Can DFT Calculations Provide Useful Information for SERS Applications?

Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses

Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses

Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory

Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses

Role of Host–Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation

Effects of Substituents on Transport Properties of Molecular Materials for Organic Solar Cells: A Theoretical Investigation

Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation

Supercritical CO2 Confined in Palygorskite and Sepiolite Minerals: A Classical Molecular Dynamics Investigation

New Insight into Mixing Fluoride and Chloride in Bioactive Silicate Glasses

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