Key roles of electron cloud density and configuration in the adsorption of sulfonamide antibiotics on carbonaceous materials: Molecular dynamics and quantum chemical investigations

A review of the application of adsorbents for landfill leachate treatment: Focus on magnetic adsorption

(2020) Mir Amir Mohammad Reshadi et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Antibiotics in animal manure and manure-based fertilizers: Occurrence and ecological risk assessment

(2020) Xian Zhou et al.   CHEMOSPHERE

Coupling adsorption and degradation in p-nitrophenol removal by biochars

(2020) Quan Chen et al.   JOURNAL OF CLEANER PRODUCTION

Mechanochemical Synthesis of γ-Graphyne with Enhanced Lithium Storage Performance

(2019) Chaofan Yang et al.   Small

Insights into the Glyphosate Adsorption Behavior and Mechanism by a MnFe2O4@Cellulose-Activated Carbon Magnetic Hybrid

(2019) Quan Chen et al.   ACS Applied Materials & Interfaces

Effect of carbon chain structure on the phthalic acid esters (PAEs) adsorption mechanism by mesoporous cellulose biochar

(2019) Quan Chen et al.   CHEMICAL ENGINEERING JOURNAL

pH-dependent sorption of sulfonamide antibiotics onto biochars: Sorption mechanisms and modeling

(2019) Zaiming Chen et al.   ENVIRONMENTAL POLLUTION

Effect of Degree of Silicification on Silica/Silicic Acid Binding Cd(II) and Its Mechanism

(2019) Jiewei Zheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Graphene-based adsorbents for the separation of f-metals from waste solutions: A review

(2019) Nishesh Kumar Gupta et al.   JOURNAL OF MOLECULAR LIQUIDS

Adsorption of C5Pe molecules on silica surfaces with different hydrophobicity studied by molecular dynamics simulation

(2019) Deluo Ji et al.   APPLIED SURFACE SCIENCE

Sorption mechanism and dynamic behavior of graphene oxide as an effective adsorbent for the removal of chlorophenol based environmental-hormones: A DFT and MD simulation study

(2019) Dongli Wei et al.   CHEMICAL ENGINEERING JOURNAL

Mechanisms of 1,4-Dioxane Biodegradation and Adsorption by Bio-Zeolite in the Presence of Chlorinated Solvents: Experimental and Molecular Dynamics Simulation Studies

(2019) Yun Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Electronic and geometric factors affecting oxygen vacancy formation on CeO2(111) surfaces: A first-principles study from trivalent metal doping cases

(2019) Qian Gao et al.   APPLIED SURFACE SCIENCE

DFT investigations into surface stability and morphology of δ-MoC catalyst

(2019) Lihong Cheng et al.   APPLIED SURFACE SCIENCE

Technology and principle of removing triclosan from aqueous media: A review

(2019) Bangyu Quan et al.   CHEMICAL ENGINEERING JOURNAL

An electron-scale comparative study on the adsorption of six divalent heavy metal cations on MnFe2O4@CAC hybrid: Experimental and DFT investigations

(2019) Quan Chen et al.   CHEMICAL ENGINEERING JOURNAL

Competitive Adsorption of Metal Ions at Smectite/Water Interfaces: Mechanistic Aspects, and Impacts of Co-Ions, Charge Densities, and Charge Locations

(2019) Sen Yang et al.   Journal of Physical Chemistry C

Adsorption of extracellular polymeric substances from two microbes by TiO2 nanoparticles

(2019) Xuan Gao et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Synthesis of γ-graphyne by mechanochemistry and its electronic structure

(2018) Qiaodan Li et al.   CARBON

Classical theory and electron-scale view of exceptional Cd(II) adsorption onto mesoporous cellulose biochar via experimental analysis coupled with DFT calculations

(2018) Quan Chen et al.   CHEMICAL ENGINEERING JOURNAL

Wrinkle- and Edge-Adsorption of Aromatic Compounds on Graphene Oxide as Revealed by Atomic Force Microscopy, Molecular Dynamics Simulation, and Density Functional Theory

(2018) Huan Tang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Antibiotic resistance genes in China: occurrence, risk, and correlation among different parameters

(2018) Wenxing Zhao et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Novel carbon polymorphs with cumulative double bonds in three-dimensional sp–sp2 hybrid framework

(2018) Lingyu Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Removal of intl1 and associated antibiotics resistant genes in water, sewage sludge and livestock manure treatments

(2018) Junqi Liao et al.   REVIEWS IN ENVIRONMENTAL SCIENCE AND BIO-TECHNOLOGY

Density functional studies on the binding of methanol and ethanol molecules to graphyne nanosheet

(2018) V. Nagarajan et al.   Computational and Theoretical Chemistry

Removal of intl1 and associated antibiotics resistant genes in water, sewage sludge and livestock manure treatments

(2018) Junqi Liao et al.   REVIEWS IN ENVIRONMENTAL SCIENCE AND BIO-TECHNOLOGY

Sulfur dioxide adsorbed on pristine and Au dimer decorated γ-graphyne: A density functional theory study

(2018) Dachang Chen et al.   APPLIED SURFACE SCIENCE

Human and veterinary antibiotics during composting of sludge or manure: Global perspectives on persistence, degradation, and resistance genes

(2018) Amine Ezzariai et al.   JOURNAL OF HAZARDOUS MATERIALS

Insights into sulfamethazine adsorption interfacial interaction mechanism on mesoporous cellulose biochar: Coupling DFT/FOT simulations with experiments

(2018) Quan Chen et al.   CHEMICAL ENGINEERING JOURNAL

Review on graphene and its derivatives: Synthesis methods and potential industrial implementation

(2018) Xin Jiat Lee et al.   Journal of the Taiwan Institute of Chemical Engineers

Adsorption of polycyclic aromatic hydrocarbons onto graphyne: Comparisons with graphene

(2017) Diego Cortés-Arriagada   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Enhanced removal of roxarsone by Fe3O4@3D graphene nanocomposites: synergistic adsorption and mechanism

(2017) Chen Tian et al.   Environmental Science-Nano

Efficient adsorption of PFOS and F53B from chrome plating wastewater and their subsequent degradation in the regeneration process

(2016) Ziwen Du et al.   CHEMICAL ENGINEERING JOURNAL

Highly Selective and Efficient Removal of Heavy Metals by Layered Double Hydroxide Intercalated with the MoS42– Ion

(2016) Lijiao Ma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene

(2016) Raffaello Papadakis et al.   Nature Communications

Dithienopicenocarbazole as the kernel module of low-energy-gap organic dyes for efficient conversion of sunlight to electricity

(2015) Zhaoyang Yao et al.   Energy & Environmental Science

Understanding the Adsorption of PFOA on MIL-101(Cr)-Based Anionic-Exchange Metal–Organic Frameworks: Comparing DFT Calculations with Aqueous Sorption Experiments

(2015) Kai Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

(2012) Holger Kruse et al.   JOURNAL OF ORGANIC CHEMISTRY

Solvent effects on Cu2O(111) surface properties and CO adsorption on Cu2O(111) surface: A DFT study

(2011) Riguang Zhang et al.   APPLIED CATALYSIS A-GENERAL

Metal Cation Complexation with Natural Organic Matter in Aqueous Solutions: Molecular Dynamics Simulations and Potentials of Mean Force

(2010) Eugenia Iskrenova-Tchoukova et al.   LANGMUIR