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(Q)SARs to predict environmental toxicities: current status and future needs

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Reduction of 1,2,3-trichloropropane (TCP): pathways and mechanisms from computational chemistry calculations

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Green chemistry: current status and challenges in Zimbabwe

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The Role of Simulation Science in Public Health at the Agency for Toxic Substances and Disease Registry: An Overview and Analysis of the Last Decade

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Assessment of abiotic reduction rates of organic compounds by interpretable structural factors and experimental conditions in anoxic water environments

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Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges

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Aqueous-Phase Single-Electron Transfer Calculations for Carbonate Radicals Using the Validated Marcus Theory

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Sustainable Remediation Using Hydrocarbonoclastic Bacteria for Diesel-Range Hydrocarbon Contamination in Soil: Experimental and In Silico Evaluation

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Prediction on the mutagenicity of nitroaromatic compounds using quantum chemistry descriptors based QSAR and machine learning derived classification methods

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Cysteine dioxygenase catalyzed C F bond cleavage: An in silico approach

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Understanding and targeting resistance mechanisms in cancer

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QSAR and Classification Study on Prediction of Acute Oral Toxicity of N-Nitroso Compounds

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Role of Mineral–Organic Interactions in PFAS Retention by AFFF-Impacted Soil

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Ichor: A Python library for computational chemistry data management and machine learning force field development

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Predicting aqueous sorption of organic pollutants on microplastics with machine learning

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Water, Water Everywhere, but Every Drop Unique: Challenges in the Science to Understand the Role of Contaminants of Emerging Concern in the Management of Drinking Water Supplies

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Brain physiome: A concept bridging in vitro 3D brain models and in silico models for predicting drug toxicity in the brain

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Tiered approaches for screening and prioritizing chemicals through integration of pharmacokinetics and exposure information with in vitro dose-response data

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In silico prediction of toxicity and its applications for chemicals at work

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In Silico Screening of Synthetic and Natural Compounds to Inhibit the Binding Capacity of Heavy Metal Compounds against EGFR Protein of Lung Cancer

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Automatic Approach to Explore the Multireaction Mechanism for Medium-Sized Bimolecular Reactions via Collision Dynamics Simulations and Transition State Searches

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Abiotic Reduction of Organic and Inorganic Compounds by Fe(II)-Associated Reductants: Comprehensive Data Sets and Machine Learning Modeling

Yidan Gao, Shifa Zhong, Kai Zhang and Huichun Zhang

Environ. Sci. Technol., 2023, 57, 18026
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