Density Functional Theory Calculations for Insight into the Heterocatalyst Reactivity and Mechanism in Persulfate-Based Advanced Oxidation Reactions

Oxygen-Defective MnO2-x Rattle-type Microspheres Mediated Singlet Oxygen Oxidation of Organics by Peroxymonosulfate Activation

(2020) Jie Yu et al.   CHEMICAL ENGINEERING JOURNAL

An experimental and theoretical study on the degradation of clonidine by hydroxyl and sulfate radicals

(2020) Ruiyang Xiao et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Understanding of the Oxidation Behavior of Benzyl Alcohol by Peroxymonosulfate via Carbon Nanotubes Activation

(2020) Jiaquan Li et al.   ACS Catalysis

Enhanced removal of sulfadiazine by sulfidated ZVI activated persulfate process: Performance, mechanisms and degradation pathways

(2020) Wanqian Guo et al.   CHEMICAL ENGINEERING JOURNAL

Insight into the effect of lignocellulosic biomass source on the performance of biochar as persulfate activator for aqueous organic pollutants remediation: epicarp and mesocarp of citrus peels as examples

(2020) Hong Meng et al.   JOURNAL OF HAZARDOUS MATERIALS

Catalytic reactivity of Co3O4 with different facets in the hydrogen abstraction of phenol by persulfate

(2020) Cong Wang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Enhanced degradation of clothianidin in peroxymonosulfate/catalyst system via core-shell FeMn @ N-C and phosphate surrounding

(2020) Pijun Duan et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Producing OH, SO4− and O2− in heterogeneous Fenton reaction induced by Fe3O4-modified schwertmannite

(2020) Ting Li et al.   CHEMICAL ENGINEERING JOURNAL

Potential Difference Driving Electron Transfer via Defective Carbon Nanotubes toward Selective Oxidation of Organic Micropollutants

(2020) Penghui Shao et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

In-situ construction of Co(OH)2 nanoparticles decorated urchin-like WO3 for highly efficient degradation of sulfachloropyridazine via peroxymonosulfate activation: Intermediates and DFT calculation

(2020) Xi Tao et al.   CHEMICAL ENGINEERING JOURNAL

Insights into heterogeneous catalytic activation of peroxymonosulfate by natural chalcopyrite: pH-dependent radical generation, degradation pathway and mechanism

(2020) Jiali Peng et al.   CHEMICAL ENGINEERING JOURNAL

Metal-free carbocatalysis for persulfate activation toward nonradical oxidation: Enhanced singlet oxygen generation based on active sites and electronic property

(2020) Xin Cheng et al.   CHEMICAL ENGINEERING JOURNAL

Persulfate activation by ZIF-67-derived cobalt/nitrogen-doped carbon composites: Kinetics and mechanisms dependent on persulfate precursor

(2020) Yudong Xue et al.   CHEMICAL ENGINEERING JOURNAL

Iron-doped cuprous oxides toward accelerated nonradical oxidation: Doping induced controlled facet transformation and optimized electronic structure

(2020) Huarui Li et al.   CHEMICAL ENGINEERING JOURNAL

Degradation of norfloxacin with peroxymonosulfate activated by nanoconfinement Co3O4@CNT nanocomposite

(2020) Biming Liu et al.   CHEMICAL ENGINEERING JOURNAL

ZIF-8 derived Fe‒N coordination moieties anchored carbon nanocubes for efficient peroxymonosulfate activation via non-radical pathways: Role of FeNx sites

(2020) Jingjing He et al.   JOURNAL OF HAZARDOUS MATERIALS

Efficient photocatalytic overall water splitting on metal-free 1D SWCNT/2D ultrathin C3N4 heterojunctions via novel non-resonant plasmonic effect

(2020) Shuaijun Wang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

A highly efficient Fenton-like catalyst based on isolated diatomic Fe-Co anchored on N-doped porous carbon

(2020) Jingren Yang et al.   CHEMICAL ENGINEERING JOURNAL

Reactivity of aromatic contaminants towards nitrate radical in tropospheric gas and aqueous phase

(2020) Bo Wei et al.   JOURNAL OF HAZARDOUS MATERIALS

Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries

(2020) Panpan Zhang et al.   Nano Energy

Theoretical exploration of VOCs removal mechanism by carbon nanotubes through persulfate-based advanced oxidation processes: Adsorption and catalytic oxidation

(2020) Zhenhua Dai et al.   JOURNAL OF HAZARDOUS MATERIALS

Building up a Picture of the Electrocatalytic Nitrogen Reduction Activity of Transition Metal Single Atom Catalysts

(2019) xin liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory calculations: A powerful tool to simulate and design high-performance energy storage and conversion materials

(2019) Xi Wu et al.   Progress in Natural Science-Materials International

Edge-nitrogenated biochar for efficient peroxydisulfate activation: An electron transfer mechanism

(2019) Huazhe Wang et al.   WATER RESEARCH

Enhancement Effects of Co Doping on Interfacial Properties of Sn Electrode−Collector: A First-Principles Study

(2019) Panpan Zhang et al.   ACS Applied Materials & Interfaces

sp2/sp3 Framework from Diamond Nanocrystals: A Key Bridge of Carbonaceous Structure to Carbocatalysis

(2019) Xiaoguang Duan et al.   ACS Catalysis

A review of oxygen reduction mechanisms for metal-free carbon-based electrocatalysts

(2019) Ruguang Ma et al.   npj Computational Materials

In-situ pyrolysis of Enteromorpha as carbocatalyst for catalytic removal of organic contaminants: Considering the intrinsic N/Fe in Enteromorpha and non-radical reaction

(2019) Cheng Chen et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Insights on the current status of occurrence and removal of antibiotics in wastewater by advanced oxidation processes

(2019) R. Anjali et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Highly nitrogen-doped porous carbon transformed from graphitic carbon nitride for efficient metal-free catalysis

(2019) Yaowen Gao et al.   JOURNAL OF HAZARDOUS MATERIALS

Occurrence of both hydroxyl radical and surface oxidation pathways in N-doped layered nanocarbons for aqueous catalytic ozonation

(2019) Yuxian Wang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Nonradical activation of peroxydisulfate promoted by oxygen vacancy-laden NiO for catalytic phenol oxidative polymerization

(2019) Lindong Liu et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Interfacial-engineered cobalt@carbon hybrids for synergistically boosted evolution of sulfate radicals toward green oxidation

(2019) Xiaoguang Duan et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Nitrogen-doped graphene as peroxymonosulfate activator and electron transfer mediator for the enhanced degradation of sulfamethoxazole

(2019) Shizong Wang et al.   CHEMICAL ENGINEERING JOURNAL

Removal of sulfamethoxazole from water via activation of persulfate by Fe3C@NCNTs including mechanism of radical and nonradical process

(2019) Yanan Shang et al.   CHEMICAL ENGINEERING JOURNAL

Durable activation of peroxymonosulfate mediated by Co-doped mesoporous FePO4 via charge redistribution for atrazine degradation

(2019) Jinglin Zhu et al.   CHEMICAL ENGINEERING JOURNAL

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

Enhanced activation of peroxymonosulfate with metal-substituted hollow MxCo3-xS4 polyhedrons for superfast degradation of sulfamethazine

(2019) Hao Jiang et al.   CHEMICAL ENGINEERING JOURNAL

Iron-mediated activation of persulfate and peroxymonosulfate in both homogeneous and heterogeneous ways: A review

(2019) Sa Xiao et al.   CHEMICAL ENGINEERING JOURNAL

Degradation of organic pollutants by peroxymonosulfate activated by MnO2 with different crystalline structures: Catalytic performances and mechanisms

(2019) Zhi-Gang Zhou et al.   CHEMICAL ENGINEERING JOURNAL

Theoretical study on the reaction of anthracene with sulfate radical and hydroxyl radical in aqueous solution

(2019) Wen Liu et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Promoting Active Sites in MOF-Derived Homobimetallic Hollow Nanocages as a High-Performance Multifunctional Nanozyme Catalyst for Biosensing and Organic Pollutant Degradation

(2019) Siqi Li et al.   ACS Applied Materials & Interfaces

Natural illite-based ultrafine cobalt oxide with abundant oxygen-vacancies for highly efficient Fenton-like catalysis

(2019) Xiongbo Dong et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Scalable synthesis of Ca-doped α-Fe2O3 with abundant oxygen vacancies for enhanced degradation of organic pollutants through peroxymonosulfate activation

(2019) Sheng Guo et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Synergy of nitrogen doping and structural defects on hierarchically porous carbons toward catalytic oxidation via a non-radical pathway

(2019) Wen Zhang et al.   CARBON

Insights into the difference in metal-free activation of peroxymonosulfate and peroxydisulfate

(2019) Yaowen Gao et al.   CHEMICAL ENGINEERING JOURNAL

Surface engineering of hollow carbon nitride microspheres for efficient photoredox catalysis

(2019) Shuaijun Wang et al.   CHEMICAL ENGINEERING JOURNAL

Novel carbon based Fe-Co oxides derived from Prussian blue analogues activating peroxymonosulfate: Refractory drugs degradation without metal leaching

(2019) Chao Liu et al.   CHEMICAL ENGINEERING JOURNAL

Mn-based catalysts for sulfate radical-based advanced oxidation processes: A review

(2019) Jianzhi Huang et al.   ENVIRONMENT INTERNATIONAL

New Insights into the Generation of Singlet Oxygen in the Metal-Free Peroxymonosulfate Activation Process: Important Role of Electron-Deficient Carbon Atoms

(2019) Yaowen Gao et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Insights into the Electron-Transfer Regime of Peroxydisulfate Activation on Carbon Nanotubes: The Role of Oxygen Functional Groups

(2019) Wei Ren et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

High-performance porous graphene from synergetic nitrogen doping and physical activation for advanced nonradical oxidation

(2019) Di Wu et al.   JOURNAL OF HAZARDOUS MATERIALS

Nitrogen-doping positively whilst sulfur-doping negatively affect the catalytic activity of biochar for the degradation of organic contaminant

(2019) Dahu Ding et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Experimental and theoretical insights into kinetics and mechanisms of hydroxyl and sulfate radicals-mediated degradation of sulfamethoxazole: Similarities and differences

(2019) Lingwei Gao et al.   ENVIRONMENTAL POLLUTION

Metal-Free Carbocatalysis in Advanced Oxidation Reactions

(2018) Xiaoguang Duan et al.   ACCOUNTS OF CHEMICAL RESEARCH

Identification and Regulation of Active Sites on Nanodiamonds: Establishing a Highly Efficient Catalytic System for Oxidation of Organic Contaminants

(2018) Penghui Shao et al.   ADVANCED FUNCTIONAL MATERIALS

Nanodiamonds in sp 2 /sp 3 configuration for radical to nonradical oxidation: Core-shell layer dependence

(2018) Xiaoguang Duan et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Enhancing sulfacetamide degradation by peroxymonosulfate activation with N-doped graphene produced through delicately-controlled nitrogen functionalization via tweaking thermal annealing processes

(2018) Xiao Chen et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Nonradical reactions in environmental remediation processes: Uncertainty and challenges

(2018) Xiaoguang Duan et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Selective degradation of sulfonamide antibiotics by peroxymonosulfate alone: Direct oxidation and nonradical mechanisms

(2018) Renli Yin et al.   CHEMICAL ENGINEERING JOURNAL

Enhanced peroxymonosulfate activation for sulfamethazine degradation by ultrasound irradiation: Performances and mechanisms

(2018) Renli Yin et al.   CHEMICAL ENGINEERING JOURNAL

Heterogeneous activation of peroxymonosulfate by LaFeO 3 for diclofenac degradation: DFT-assisted mechanistic study and degradation pathways

(2018) YongFang Rao et al.   CHEMICAL ENGINEERING JOURNAL

Synergic mechanism of adsorption and metal-free catalysis for phenol degradation by N-doped graphene aerogel

(2018) Xiaohua Ren et al.   CHEMOSPHERE

Removal of pharmaceutical compounds in water and wastewater using fungal oxidoreductase enzymes

(2018) Mitra Naghdi et al.   ENVIRONMENTAL POLLUTION

Synergistic enhancement of oxygen reduction reaction with BC 3 and graphitic-N in boron- and nitrogen-codoped porous graphene

(2018) Li Qin et al.   JOURNAL OF CATALYSIS

Advanced oxidation process-mediated removal of pharmaceuticals from water: A review

(2018) Devagi Kanakaraju et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Quantitative structure–activity relationships for reactivities of sulfate and hydroxyl radicals with aromatic contaminants through single–electron transfer pathway

(2018) Shuang Luo et al.   JOURNAL OF HAZARDOUS MATERIALS

Quantitative structure–activity relationship for the oxidation of aromatic organic contaminants in water by TAML/H 2 O 2

(2018) Hanrui Su et al.   WATER RESEARCH

The impact of dissolved oxygen on sulfate radical-induced oxidation of organic micro-pollutants: A theoretical study

(2018) Rui Zhang et al.   WATER RESEARCH

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

(2018) Shuang Luo et al.   WATER RESEARCH

Strain-engineered two-dimensional MoS2 as anode material for performance enhancement of Li/Na-ion batteries

(2018) Jiongyue Hao et al.   Scientific Reports

Design and application of heterogeneous catalysts as peroxydisulfate activator for organics removal: An overview

(2018) Wen-Da Oh et al.   CHEMICAL ENGINEERING JOURNAL

Magnetic nitrogen-doped nanocarbons for enhanced metal-free catalytic oxidation: Integrated experimental and theoretical investigations for mechanism and application

(2018) Huarui Li et al.   CHEMICAL ENGINEERING JOURNAL

Graphene- and CNTs-based carbocatalysts in persulfates activation: Material design and catalytic mechanisms

(2018) Xiao Chen et al.   CHEMICAL ENGINEERING JOURNAL

Single Cobalt Atoms Anchored on Porous N-Doped Graphene with Dual Reaction Sites for Efficient Fenton-like Catalysis

(2018) Xuning Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Planning chemical syntheses with deep neural networks and symbolic AI

(2018) Marwin H. S. Segler et al.   NATURE

Persulfate Activation on Crystallographic Manganese Oxides: Mechanism of Singlet Oxygen Evolution for Nonradical Selective Degradation of Aqueous Contaminants

(2018) Shishu Zhu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Growth of graphene-supported hollow cobalt sulfide nanocrystals via MOF-templated ligand exchange as surface-bound radical sinks for highly efficient bisphenol A degradation

(2018) Changqing Zhu et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Quantum chemical investigations of the decomposition of the peroxydisulfate ion to sulfate radicals

(2018) Rui Zhang et al.   CHEMICAL ENGINEERING JOURNAL

Mechanistic insight into degradation of endocrine disrupting chemical by hydroxyl radical: An experimental and theoretical approach

(2017) Ruiyang Xiao et al.   ENVIRONMENTAL POLLUTION

B,N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations

(2017) Chiara Ricca et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Origin of fast ion diffusion in super-ionic conductors

(2017) Xingfeng He et al.   Nature Communications

Topotactic Transformation of Metal–Organic Frameworks to Graphene-Encapsulated Transition-Metal Nitrides as Efficient Fenton-like Catalysts

(2016) Xuning Li et al.   ACS Nano

Occurrence of radical and nonradical pathways from carbocatalysts for aqueous and nonaqueous catalytic oxidation

(2016) Xiaoguang Duan et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Photocatalytic selective oxidation of phenol to produce dihydroxybenzenes in a TiO 2 /UV system: Hydroxyl radical versus hole

(2016) Kangle Lv et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Activation of peroxymonosulfate by carbonaceous oxygen groups: experimental and density functional theory calculations

(2016) Yuxian Wang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Surface controlled generation of reactive radicals from persulfate by carbocatalysis on nanodiamonds

(2016) Xiaoguang Duan et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Generation of sulfate radical through heterogeneous catalysis for organic contaminants removal: Current development, challenges and prospects

(2016) Wen-Da Oh et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Unveiling the active sites of graphene-catalyzed peroxymonosulfate activation

(2016) Xiaoguang Duan et al.   CARBON

Surface-tailored nanodiamonds as excellent metal-free catalysts for organic oxidation

(2016) Xiaoguang Duan et al.   CARBON

Single layer graphene encapsulating non-precious metals as high-performance electrocatalysts for water oxidation

(2016) Xiaoju Cui et al.   Energy & Environmental Science

Design of Li1+2xZn1−xPS4, a new lithium ion conductor

(2016) William D. Richards et al.   Energy & Environmental Science

Theoretical investigation on the kinetics and mechanisms of hydroxyl radical-induced transformation of parabens and its consequences for toxicity: Influence of alkyl-chain length

(2016) Yanpeng Gao et al.   WATER RESEARCH

Computational understanding of Li-ion batteries

(2016) Alexander Urban et al.   npj Computational Materials

A general-purpose machine learning framework for predicting properties of inorganic materials

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Nitrogen-Doped Graphene for Generation and Evolution of Reactive Radicals by Metal-Free Catalysis

(2015) Xiaoguang Duan et al.   ACS Applied Materials & Interfaces

Active Sites Implanted Carbon Cages in Core–Shell Architecture: Highly Active and Durable Electrocatalyst for Hydrogen Evolution Reaction

(2015) Huabin Zhang et al.   ACS Nano

Enhanced Electron Penetration through an Ultrathin Graphene Layer for Highly Efficient Catalysis of the Hydrogen Evolution Reaction

(2015) Jiao Deng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nanocarbons in different structural dimensions (0–3D) for phenol adsorption and metal-free catalytic oxidation

(2015) Stacey Indrawirawan et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Effects of nitrogen-, boron-, and phosphorus-doping or codoping on metal-free graphene catalysis

(2015) Xiaoguang Duan et al.   CATALYSIS TODAY

Insights into N-doping in single-walled carbon nanotubes for enhanced activation of superoxides: a mechanistic study

(2015) Xiaoguang Duan et al.   CHEMICAL COMMUNICATIONS

Chemistry at the Edge of Graphene

(2015) Amedeo Bellunato et al.   CHEMPHYSCHEM

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

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

Nitrogen-Doped Reduced Graphene Oxide as a Bifunctional Material for Removing Bisphenols: Synergistic Effect between Adsorption and Catalysis

(2015) Xiaobo Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Synergistic Effect of Co3O4 Nanoparticles and Graphene as Catalysts for Peroxymonosulfate-Based Orange II Degradation with High Oxidant Utilization Efficiency

(2015) Chengxiang Wang et al.   Journal of Physical Chemistry C

Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies

(2015) Hong Li et al.   NATURE MATERIALS

Sulfur and Nitrogen Co-Doped Graphene for Metal-Free Catalytic Oxidation Reactions

(2015) Xiaoguang Duan et al.   Small

P-modified and carbon shell coated Co nanoparticles for efficient alkaline oxygen reduction catalysis

(2014) Jaeyune Ryu et al.   CHEMICAL COMMUNICATIONS

Efficient Peroxydisulfate Activation Process Not Relying on Sulfate Radical Generation for Water Pollutant Degradation

(2014) Tao Zhang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Review of iron-free Fenton-like systems for activating H2O2 in advanced oxidation processes

(2014) Alok D. Bokare et al.   JOURNAL OF HAZARDOUS MATERIALS

N-Doping-Induced Nonradical Reaction on Single-Walled Carbon Nanotubes for Catalytic Phenol Oxidation

(2014) Xiaoguang Duan et al.   ACS Catalysis

Two-Step Boron and Nitrogen Doping in Graphene for Enhanced Synergistic Catalysis

(2013) Yao Zheng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching

(2013) Cheng Shang et al.   Journal of Chemical Theory and Computation

Measurement of Interlayer Screening Length of Layered Graphene by Plasmonic Nanostructure Resonances

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Strain-Engineered Surface Transport in Si(001): Complete Isolation of the Surface State via Tensile Strain

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Sulfur and Nitrogen Dual-Doped Mesoporous Graphene Electrocatalyst for Oxygen Reduction with Synergistically Enhanced Performance

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Iron Encapsulated within Pod-like Carbon Nanotubes for Oxygen Reduction Reaction

(2012) Dehui Deng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cobalt metabolism and toxicology—A brief update

(2012) Lars Ole Simonsen et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Size effect of graphene on electrocatalytic activation of oxygen

(2011) Dehui Deng et al.   CHEMICAL COMMUNICATIONS

Structural, electronic and magnetic properties of hcp Fe, Co and Ni nanowires encapsulated in zigzag carbon nanotubes

(2011) Y. Xie et al.   EUROPEAN PHYSICAL JOURNAL B

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries

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Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

Geometry optimization

(2011) H. Bernhard Schlegel   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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Strain Engineering of Graphene’s Electronic Structure

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Removal of residual pharmaceuticals from aqueous systems by advanced oxidation processes

(2008) Maria Klavarioti et al.   ENVIRONMENT INTERNATIONAL

Theoretical and Experimental Investigation on the Oxidation of Gallic Acid by Sulfate Radical Anions

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Nondilute diffusion from first principles: Li diffusion inLixTiS2

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Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS

Decomposition of polycyclic aromatic hydrocarbons in atmospheric aqueous droplets through sulfate anion radicals: An experimental and theoretical study

(2008) Degao Wang et al.   SCIENCE OF THE TOTAL ENVIRONMENT