“pySiRC”: Machine Learning Combined with Molecular Fingerprints to Predict the Reaction Rate Constant of the Radical-Based Oxidation Processes of Aqueous Organic Contaminants

Aqueous picloram degradation by hydroxyl radicals: Unveiling mechanism, kinetics, and ecotoxicity through experimental and theoretical approaches

(2021) Flávio O. Sanches-Neto et al.   CHEMOSPHERE

Mechanism and kinetics of diuron oxidation by hydroxyl radical addition reaction

(2020) Gunasekaran Manonmani et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

From the Kinetic Theory of Gases to the Kinetics of Rate Processes: On the Verge of the Thermodynamic and Kinetic Limits

(2020) Valter H. Carvalho-Silva et al.   MOLECULES

Unveiling the predictive power of static structure in glassy systems

(2020) V. Bapst et al.   Nature Physics

Shedding Light On “Black Box” Machine Learning Models for Predicting the Reactivity of HO• Radicals toward Organic Compounds

(2020) Shifa Zhong et al.   CHEMICAL ENGINEERING JOURNAL

Indirect photodegradation of fludioxonil by hydroxyl radical and singlet oxygen in aquatic environment: Mechanism, photoproducts formation and eco-toxicity assessment

(2020) Jiaoxue Yang et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Advanced oxidation process of coumarins by hydroxyl radical: Towards the new mechanism leading to less toxic products

(2020) Dejan A. Milenković et al.   CHEMICAL ENGINEERING JOURNAL

Temperature Dependence of Rate Processes Beyond Arrhenius and Eyring: Activation and Transitivity

(2019) Valter H. Carvalho-Silva et al.   Frontiers in Chemistry

Machine learning for potential energy surfaces: An extensive database and assessment of methods

(2019) Gunnar Schmitz et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of amicarbazone toxicity removal through degradation processes based on hydroxyl and sulfate radicals

(2019) Cátia A. L. Graça et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART A-TOXIC/HAZARDOUS SUBSTANCES & ENVIRONMENTAL ENGINEERING

A Deep Neural Network Combined with Molecular Fingerprints (DNN-MF) to Develop Predictive Models for Hydroxyl Radical Rate Constants of Water Contaminants

(2019) Shifa Zhong et al.   JOURNAL OF HAZARDOUS MATERIALS

A Machine Learning Approach for Prediction of Rate Constants

(2019) Paul L. Houston et al.   Journal of Physical Chemistry Letters

“Transitivity”: A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena

(2019) Hugo G. Machado et al.   MOLECULES

Sulfate and hydroxyl radicals-initiated degradation reaction on phenolic contaminants in the aqueous phase: Mechanisms, kinetics and toxicity assessment

(2019) Qiong Mei et al.   CHEMICAL ENGINEERING JOURNAL

AntiBac-Pred: A Web Application for Predicting Antibacterial Activity of Chemical Compounds

(2019) Pavel V. Pogodin et al.   Journal of Chemical Information and Modeling

Machine-Learning-Based Predictive Modeling of Glass Transition Temperatures: A Case of Polyhydroxyalkanoate Homopolymers and Copolymers

(2019) Ghanshyam Pilania et al.   Journal of Chemical Information and Modeling

Mechanism and Kinetics of Diuron Oxidation Initiated by Hydroxyl Radical: Hydrogen and Chlorine Atom Abstraction Reactions

(2019) G. Manonmani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Temperature dependence of rate constants for the H(D) + CH4 reaction in gas and aqueous phase: deformed Transition-State Theory study including quantum tunneling and diffusion effects

(2019) Flávio O. Sanches-Neto et al.   STRUCTURAL CHEMISTRY

Kinetic and mechanistic aspects of hydroxyl radical‒mediated degradation of naproxen and reaction intermediates

(2018) Shuang Luo et al.   WATER RESEARCH

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

In silico prediction of chemical genotoxicity using machine learning methods and structural alerts

(2018) Defang Fan et al.   Toxicology Research

Wastewater chemical contaminants: remediation by Advanced Oxidation Processes

(2018) Maria Bartolomeu et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

As(III) and Cr(VI) oxyanion removal from water by advanced oxidation/reduction processes—a review

(2018) Belisa A. Marinho et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Impact of dataset uncertainties on machine learning model predictions: the example of polymer glass transition temperatures

(2018) Anurag Jha et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Rate constants of sulfate radical anion reactions with organic molecules: A review

(2018) László Wojnárovits et al.   CHEMOSPHERE

The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants

(2017) Erlinda V. Ortiz et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Enantioselective degradation of Myclobutanil and Famoxadone in grape

(2017) Chunmian Lin et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics’ Metabolites

(2017) Anastasia V. Rudik et al.   Journal of Chemical Information and Modeling

Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals

(2017) Rodolpho C. Braga et al.   Journal of Chemical Information and Modeling

Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions

(2017) Vincenzo Aquilanti et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

A novel assessment of the role of the methyl radical and water formation channel in the CH3OH + H reaction

(2017) Flávio O. Sanches-Neto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparison of the reactivity of ibuprofen with sulfate and hydroxyl radicals: An experimental and theoretical study

(2017) Zhihui Yang et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Chemical structure-based predictive model for the oxidation of trace organic contaminants by sulfate radical

(2017) Tiantian Ye et al.   WATER RESEARCH

Rate constants of hydroxyl radical oxidation of polychlorinated biphenyls in the gas phase: A single−descriptor based QSAR and DFT study

(2016) Zhihui Yang et al.   ENVIRONMENTAL POLLUTION

Simultaneous removal and degradation characteristics of sulfonamide, tetracycline, and quinolone antibiotics by laccase-mediated oxidation coupled with soil adsorption

(2016) Huijun Ding et al.   JOURNAL OF HAZARDOUS MATERIALS

QSPR prediction of the hydroxyl radical rate constant of water contaminants

(2016) Tohid Nejad Ghaffar Borhani et al.   WATER RESEARCH

Modeling the reactivity of ozone and sulphate radicals towards organic chemicals in water using machine learning approaches

(2016) Shikha Gupta et al.   RSC Advances

Quantitative Structure–Activity Relationship (QSAR) for the Oxidation of Trace Organic Contaminants by Sulfate Radical

(2015) Ruiyang Xiao et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

Experimental and theoretical studies on aqueous-phase reactivity of hydroxyl radicals with multiple carboxylated and hydroxylated benzene compounds

(2015) Daisuke Minakata et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

External Evaluation of QSAR Models, in Addition to Cross-Validation: Verification of Predictive Capability on Totally New Chemicals

(2014) Paola Gramatica   Molecular Informatics

Kinetics and Mechanism of •OH Mediated Degradation of Dimethyl Phthalate in Aqueous Solution: Experimental and Theoretical Studies

(2013) Taicheng An et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Machine learning of molecular electronic properties in chemical compound space

(2013) Grégoire Montavon et al.   NEW JOURNAL OF PHYSICS

Mechanism, kinetics and toxicity assessment of OH-initiated transformation of triclosan in aquatic environments

(2013) Yanpeng Gao et al.   WATER RESEARCH

Methods for reactive oxygen species (ROS) detection in aqueous environments

(2012) Justina M. Burns et al.   AQUATIC SCIENCES

Destruction of cyanobacterial toxin cylindrospermopsin by hydroxyl radicals and sulfate radicals using UV-254nm activation of hydrogen peroxide, persulfate and peroxymonosulfate

(2012) Xuexiang He et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

Mechanism and kinetics study on the OH-initiated oxidation of organophosphorus pesticide trichlorfon in atmosphere

(2012) Yuan Bao et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Quantitative structure–activity relationships (QSARs) for the transformation of organic micropollutants during oxidative water treatment

(2012) Yunho Lee et al.   WATER RESEARCH

QSAR models for oxidation of organic micropollutants in water based on ozone and hydroxyl radical rate constants and their chemical classification

(2012) Sairam Sudhakaran et al.   WATER RESEARCH

QSAR Models for CXCR2 Receptor Antagonists Based on the Genetic Algorithm for Data Preprocessing Prior to Application of the PLS Linear Regression Method and Design of the New Compounds Using In Silico Virtual Screening

(2011) Tahereh Asadollahi et al.   MOLECULES

Determination of Ozonization Reaction Rate Constants of Aromatic Pollutants and QSAR Study

(2010) Jian Lin Jiang et al.   BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY

Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: A QSAR study

(2009) Hrvoje Kušić et al.   CHEMOSPHERE

Development of a Group Contribution Method To Predict Aqueous Phase Hydroxyl Radical (HO•) Reaction Rate Constants

(2009) Daisuke Minakata et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data

(2009) Andreas Steffen et al.   Journal of Chemical Information and Modeling

Basic validation procedures for regression models in QSAR and QSPR studies: theory and application

(2009) Rudolf Kiralj et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Drinking water treatment of priority pesticides using low pressure UV photolysis and advanced oxidation processes

(2009) Sandra Sanches et al.   WATER RESEARCH

Predicting rate constants of hydroxyl radical reactions with organic pollutants: Algorithm, validation, applicability domain, and mechanistic interpretation

(2008) Ya-nan Wang et al.   ATMOSPHERIC ENVIRONMENT

Using Molecular Fingerprint as Descriptors in the QSPR Study of Lipophilicity

(2008) Ruifeng Liu et al.   Journal of Chemical Information and Modeling