Data-Driven Discovery of Linear Molecular Probes with Optimal Selective Affinity for PFAS in Water

Arrays of Functionalized Graphene Chemiresistors for Selective Sensing of Volatile Organic Compounds

(2023) Natalia Alzate-Carvajal et al.   ACS Applied Electronic Materials

Evaluating the Performance of Novel Cyclodextrin Polymer Granules to Remove Perfluoroalkyl Acids (PFAAs) from Water

(2023) Casey Ching et al.   ACS ES&T Engineering

Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices

(2022) Siva Dasetty et al.   Molecular Systems Design & Engineering

Computational discovery of high charge mobility self-assembling π-conjugated peptides

(2022) Kirill Shmilovich et al.   Molecular Systems Design & Engineering

Outside the Safe Operating Space of a New Planetary Boundary for Per- and Polyfluoroalkyl Substances (PFAS)

(2022) Ian T. Cousins et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Per- and Polyfluoroalkyl Substances in North American School Uniforms

(2022) Chunjie Xia et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Constant pH molecular dynamics simulations: Current status and recent applications

(2022) Vinicius Martins de Oliveira et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Organophosphate Flame Retardants and Perfluoroalkyl Substances in Drinking Water Treatment Plants from Korea: Occurrence and Human Exposure

(2021) Wonjin Sim et al.   International Journal of Environmental Research and Public Health

Gaussian Process Regression for Materials and Molecules

(2021) Volker L. Deringer et al.   CHEMICAL REVIEWS

Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

(2021) Sebastian Ehlert et al.   Journal of Chemical Theory and Computation

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

(2021) Chenghan Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Selectivity of Per- and Polyfluoroalkyl Substance Sensors and Sorbents in Water

(2021) Yuqin Wang et al.   ACS Applied Materials & Interfaces

Per- and polyfluoroalkyl substances (PFAS)—contaminants of emerging concern

(2021) Erin S. Baker et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Trends in the Regulation of Per- and Polyfluoroalkyl Substances (PFAS): A Scoping Review

(2021) Nicole Marie Brennan et al.   International Journal of Environmental Research and Public Health

Metal–Organic Framework-Based Microfluidic Impedance Sensor Platform for Ultrasensitive Detection of Perfluorooctanesulfonate

(2020) Yu H. Cheng et al.   ACS Applied Materials & Interfaces

Magnitude of attraction in CF4-CH4 interactions: Are CF4-CH4 interactions weaker than average of CF4-CF4 and CH4-CH4 interactions?

(2020) Seiji Tsuzuki et al.   JOURNAL OF FLUORINE CHEMISTRY

Discovery of Self-Assembling π-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation

(2020) Kirill Shmilovich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Scientific Basis for Managing PFAS as a Chemical Class

(2020) Carol F. Kwiatkowski et al.   Environmental Science & Technology Letters

β-Cyclodextrin Polymers with Different Cross-Linkers and Ion-Exchange Resins Exhibit Variable Adsorption of Anionic, Zwitterionic, and Nonionic PFASs

(2020) Casey Ching et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Per‐ and Polyfluoroalkyl Substance Toxicity and Human Health Review: Current State of Knowledge and Strategies for Informing Future Research

(2020) Suzanne E. Fenton et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Thermochemical Data Fusion Using Graph Representation Learning

(2020) Himaghna Bhattacharjee et al.   Journal of Chemical Information and Modeling

Ligand binding free-energy calculations with funnel metadynamics

(2020) Stefano Raniolo et al.   Nature Protocols

PFAS Exposure Pathways for Humans and Wildlife: A Synthesis of Current Knowledge and Key Gaps in Understanding

(2020) Amila O. De Silva et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Hydrophobic but Water-Friendly: Favorable Water–Perfluoromethyl Interactions Promote Hydration Shell Defects

(2019) João R. Robalo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Guanidinocalix[5]arene for sensitive fluorescence detection and magnetic removal of perfluorinated pollutants

(2019) Zhe Zheng et al.   Nature Communications

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Accumulation of perfluorinated alkyl substances (PFAS) in agricultural plants: A review

(2018) Rossella Ghisi et al.   ENVIRONMENTAL RESEARCH

Detailed NMR investigation of cyclodextrin-perfluorinated surfactant interactions in aqueous media

(2017) Mary Jo Weiss-Errico et al.   JOURNAL OF HAZARDOUS MATERIALS

β-Cyclodextrin Polymer Network Sequesters Perfluorooctanoic Acid at Environmentally Relevant Concentrations

(2017) Leilei Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Principal component analysis: a review and recent developments

(2016) Ian T. Jolliffe et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Taking the Human Out of the Loop: A Review of Bayesian Optimization

(2016) Bobak Shahriari et al.   PROCEEDINGS OF THE IEEE

Europe-wide estuarine export and surface water concentrations of PFOS and PFOA

(2016) C. Lindim et al.   WATER RESEARCH

Efficient Sampling of High-Dimensional Free-Energy Landscapes with Parallel Bias Metadynamics

(2015) Jim Pfaendtner et al.   Journal of Chemical Theory and Computation

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Generalized Born Solvation Model SM12

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Perfluoroalkyl and polyfluoroalkyl substances in the environment: Terminology, classification, and origins

(2011) Robert C Buck et al.   Integrated Environmental Assessment and Management

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Acid Dissociation versus Molecular Association of Perfluoroalkyl Oxoacids: Environmental Implications

(2009) Jie Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B