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An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (5), p.343-358

2022

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Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-08, Vol.118 (31), p.5832-5840

2014

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First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces

Physical chemistry chemical physics : PCCP, 2021-07, Vol.23 (25), p.1437-145

2021

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Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies

Scientific reports, 2017-11, Vol.7 (1), p.15534-17, Article 15534

2017

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A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents

PloS one, 2018-02, Vol.13 (2), p.e0192176-e0192176

2018

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A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods

Physical chemistry chemical physics : PCCP, 2012-04, Vol.14 (15), p.5200-5213

2012

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Molecular Dynamics Simulations of Poly(ethylene oxide) Grafted onto Silica Immersed in Melt of Homopolymers

Langmuir, 2015-09, Vol.31 (37), p.10254-10264

2015

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DFT Study of the Adsorption of d ‑(l -)Cysteine on Flat and Chiral Stepped Gold Surfaces

Langmuir, 2013-07, Vol.29 (28), p.8856-8864

2013

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Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy

Journal of chemical information and modeling, 2024-04, Vol.64 (7), p.2250-2262

2024

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Physical Properties at the Base for the Development of an All-Atom Force Field for Ethylene Glycol

The journal of physical chemistry. B, 2011-03, Vol.115 (12), p.3013-3019

2011

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Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification Models

Journal of chemical information and modeling, 2011-10, Vol.51 (10), p.2746-2759

2011

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Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts

New journal of chemistry, 2024-03, Vol.48 (12), p.597-51

2024

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Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (7), p.4683-4683

2022

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Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties

The journal of physical chemistry. B, 2016-09, Vol.120 (38), p.10124-10137

2016

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Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (21), p.14899-14918

2018

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PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms

Journal of proteome research, 2019-07, Vol.18 (7), p.2735-2746

2019

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Azithromycin electrochemical detection using a molecularly imprinted polymer prepared on a disposable screen-printed electrode

Analytical methods, 2020-03, Vol.12 (11), p.1486-1494

2020

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DFT Study of the CO Oxidation on the Au(321) Surface

Journal of physical chemistry. C, 2008-11, Vol.112 (44), p.17291-17302

2008

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Model for High-Throughput Screening of Multitarget Drugs in Chemical Neurosciences: Synthesis, Assay, and Theoretic Study of Rasagiline Carbamates

ACS chemical neuroscience, 2013-10, Vol.4 (10), p.1393-1403

2013

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CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.3655-3666

2019

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Computational Tool for Risk Assessment of Nanomaterials: Novel QSTR-Perturbation Model for Simultaneous Prediction of Ecotoxicity and Cytotoxicity of Uncoated and Coated Nanoparticles under Multiple Experimental Conditions

Environmental science & technology, 2014-12, Vol.48 (24), p.14686-14694

2014

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Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyl Octyl Ether

The journal of physical chemistry. B, 2008-02, Vol.112 (8), p.2415-2429

2008

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New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics

The journal of physical chemistry. B, 2017-12, Vol.121 (48), p.10906-10921

2017

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A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces. 1. Surface Site Distributions

Journal of physical chemistry. C, 2010-07, Vol.114 (25), p.11169-11179

2010

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Intrinsic Structure and Dynamics of the Water/Nitrobenzene Interface

Journal of physical chemistry. C, 2007-11, Vol.111 (47), p.17612-17626

2007

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An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces

Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies

A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents

A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods

Molecular Dynamics Simulations of Poly(ethylene oxide) Grafted onto Silica Immersed in Melt of Homopolymers

DFT Study of the Adsorption of d ‑(l -)Cysteine on Flat and Chiral Stepped Gold Surfaces

Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy

Physical Properties at the Base for the Development of an All-Atom Force Field for Ethylene Glycol

Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification Models

Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts

Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties

Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study

PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms

Azithromycin electrochemical detection using a molecularly imprinted polymer prepared on a disposable screen-printed electrode

DFT Study of the CO Oxidation on the Au(321) Surface

Model for High-Throughput Screening of Multitarget Drugs in Chemical Neurosciences: Synthesis, Assay, and Theoretic Study of Rasagiline Carbamates

CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

Computational Tool for Risk Assessment of Nanomaterials: Novel QSTR-Perturbation Model for Simultaneous Prediction of Ecotoxicity and Cytotoxicity of Uncoated and Coated Nanoparticles under Multiple Experimental Conditions

Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyl Octyl Ether

New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics

A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces. 1. Surface Site Distributions

Intrinsic Structure and Dynamics of the Water/Nitrobenzene Interface

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