Screening for the adsorption-activated H2O2 and peroxymonosulfate for high-performance heteroatom-doped graphene: Molecular dynamics simulation and DFT

Computational insights into the adsorption mechanisms of anionic dyes on the rutile TiO2 (1 1 0) surface: Combining SCC-DFT tight binding with quantum chemical and molecular dynamics simulations

(2023) Otheman Amrhar et al.   JOURNAL OF MOLECULAR LIQUIDS

Carbon materials in electrocatalytic oxidation systems for the treatment of organic pollutants in wastewater: a review

(2023) Xintong Duan et al.   Carbon Resources Conversion

Graphene oxide bulk material reinforced by heterophase platelets with multiscale interface crosslinking

(2022) Ke Chen et al.   NATURE MATERIALS

Theoretical studies of metal-organic frameworks: Calculation methods and applications in catalysis, gas separation, and energy storage

(2022) Guangtong Hai et al.   COORDINATION CHEMISTRY REVIEWS

Benzothiazolylhydrazine azomethine derivatives for efficient corrosion inhibition of mild steel in acidic environment: Integrated experimental and density functional theory cum molecular dynamics simulation approach

(2022) Sourav Kr. Saha et al.   JOURNAL OF MOLECULAR LIQUIDS

Spectroscopic investigation (IR and NMR) and HOMO-LUMO analysis of aromatic imines using theoretical approach

(2022) Merangmenla Aier et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

New insights into enhanced electrochemical advanced oxidation mechanism of B-doped graphene aerogel: Experiments, molecular dynamics simulations and DFT

(2022) Wenwen Gu et al.   JOURNAL OF HAZARDOUS MATERIALS

Degradation of surrogate and real naphthenic acids from simulated and real oil sands process water using electrochemically activated peroxymonosulfate (EO-PMS) process

(2022) Ali Abdelrahman et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Investigating the electrochemical advanced oxidation mechanism of N-doped graphene aerogel: Molecular dynamics simulation combined with DFT method

(2022) Zhuang Chen et al.   ENVIRONMENTAL RESEARCH

Molecular modeling investigation on mechanism of cationic dyes removal from aqueous solutions by mesoporous materials

(2021) Zahra Heidari et al.   JOURNAL OF MOLECULAR LIQUIDS

Highly efficient metal-free electro-Fenton degradation of organic contaminants on a bifunctional catalyst

(2021) Xin Qin et al.   JOURNAL OF HAZARDOUS MATERIALS

Functional modification of HHCB: Strategy for obtaining environmentally friendly derivatives

(2021) Xixi Li et al.   JOURNAL OF HAZARDOUS MATERIALS

Integer quantum Hall effect with an anisotropic Coulomb interaction potential

(2021) Orion Ciftja   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

(2021) Sauradeep Majumdar et al.   ACS Applied Materials & Interfaces

The influence of F− ion on the electrochemical behavior and coordination properties of uranium in LiCl-KCl molten salt

(2021) Ya-Lan Liu et al.   ELECTROCHIMICA ACTA

Electrochemical catalytic mechanism of N-doped electrode for in-situ generation of OH in metal-free EAOPs to degrade organic pollutants

(2021) Fangke Yu et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties

(2021) Shashi Janeoo et al.   JOURNAL OF MOLECULAR STRUCTURE

Si-doped graphene nanosheets for NOx gas sensing

(2020) Fang Niu et al.   SENSORS AND ACTUATORS B-CHEMICAL

Performance of boron-doped graphene aerogel modified gas diffusion electrode for in-situ metal-free electrochemical advanced oxidation of Bisphenol A

(2019) Panpan Wu et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Electrochemical catalytic mechanism of N-doped graphene for enhanced H2O2 yield and in-situ degradation of organic pollutant

(2019) Pei Su et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

P-Superdoped Graphene: Synthesis and Magnetic Properties

(2019) Lihua Lin et al.   ACS Applied Materials & Interfaces

Bioinspired Interfacial Chelating-like Reinforcement Strategy toward Mechanically Enhanced Lamellar Materials

(2018) Ke Chen et al.   ACS Nano

Unraveling the Enzymatic Activity of Oxygenated Carbon Nanotubes and Their Application in the Treatment of Bacterial Infections

(2018) Huan Wang et al.   NANO LETTERS

Recent advances on metal-free graphene-based catalysts for the production of industrial chemicals

(2018) Zhiyong Wang et al.   Frontiers of Chemical Science and Engineering

Theoretical insight into the adsorption of aromatic compounds on graphene oxide

(2018) Huan Tang et al.   Environmental Science-Nano

Design of a novel and efficient electro-Fenton cathode with skeleton of melamine foams

(2018) Yimei Zhang et al.   MATERIALS LETTERS

Carbamazepine degradation by gamma irradiation coupled to biological treatment

(2017) Shizong Wang et al.   JOURNAL OF HAZARDOUS MATERIALS

Adsorption of dihalogen molecules on pristine graphene surface: Monte Carlo and molecular dynamics simulation studies

(2017) Berkay Sütay et al.   JOURNAL OF MOLECULAR MODELING

Ultrahigh yield of hydrogen peroxide on graphite felt cathode modified with electrochemically exfoliated graphene

(2017) Weilu Yang et al.   Journal of Materials Chemistry A

Direct Synthesis of Few-Layer F-Doped Graphene Foam and Its Lithium/Potassium Storage Properties

(2016) Zhicheng Ju et al.   ACS Applied Materials & Interfaces

Efficient and Stable Bifunctional Electrocatalysts Ni/Ni x M y (M = P, S) for Overall Water Splitting

(2016) Gao-Feng Chen et al.   ADVANCED FUNCTIONAL MATERIALS

Electrocatalytic activity enhancement of a graphene ink-coated carbon cloth cathode for oxidative treatment

(2016) Emmanuel Mousset et al.   ELECTROCHIMICA ACTA

Effect of Boron-Doping on the Graphene Aerogel Used as Cathode for the Lithium–Sulfur Battery

(2015) Yang Xie et al.   ACS Applied Materials & Interfaces

Binary Synergy Strengthening and Toughening of Bio-Inspired Nacre-like Graphene Oxide/Sodium Alginate Composite Paper

(2015) Ke Chen et al.   ACS Nano

Metal-Free Catalysts for Oxygen Reduction Reaction

(2015) Liming Dai et al.   CHEMICAL REVIEWS

New approaches on heterogeneous electro-Fenton treatment of winery wastewater

(2015) Olalla Iglesias et al.   ELECTROCHIMICA ACTA

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-hydroxy-4,5,8-tris(4-methoxyphenyl) anthraquinone

(2015) R. Renjith et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Heterogeneous electro-Fenton using modified iron–carbon as catalyst for 2,4-dichlorophenol degradation: Influence factors, mechanism and degradation pathway

(2015) Chao Zhang et al.   WATER RESEARCH

Origin of the Electrocatalytic Oxygen Reduction Activity of Graphene-Based Catalysts: A Roadmap to Achieve the Best Performance

(2014) Yan Jiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Graphene-Based Carbon Nitride Nanosheets as Efficient Metal-Free Electrocatalysts for Oxygen Reduction Reactions

(2011) Shubin Yang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A theoretical study of imine-ene reaction influencing factors

(2011) Qiwu Yang et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Metal-Free Carbon Nanomaterials Become More Active than Metal Catalysts and Last Longer

(2010) Dingshan Yu et al.   Journal of Physical Chemistry Letters