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Zooming across the Free-Energy Landscape: Shaving Barriers, and Flooding Valleys

The journal of physical chemistry letters, 2018-08, Vol.9 (16), p.4738-4745

2018

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Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations

Nature protocols, 2022-04, Vol.17 (4), p.1114-1141

2022

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Chasing collective variables using temporal data-driven strategies

QRB discovery, 2023, Vol.4, p.e2-e2, Article e2

2023

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Prevalence, serotypes, and antimicrobial resistance of Salmonella isolates from patients with diarrhea in Shenzhen, China

BMC microbiology, 2020-07, Vol.20 (1), p.197-197, Article 197

2020

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Enhancing sampling with free-energy calculations

Current opinion in structural biology, 2022-12, Vol.77, p.102497-102497, Article 102497

2022

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Preparation and dielectric properties of core–shell structural composites of poly(1H,1H,2H,2H-perfluorooctyl methacrylate)@BaTiO3 nanoparticles

Applied surface science, 2013-07, Vol.277, p.121-127

2013

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One-Pot Synthesis of PTFEMA-b-PMMA-b-PTFEMA by Controlled Radical Polymerization with a Difunctional Initiator in Conjugation with Photoredox Catalyst of Ir(ppy)3 Under Visible Light

Macromolecular chemistry and physics, 2013-11, Vol.214 (22), p.2624-2631

2013

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Visible-Light-Induced Controlled Polymerization of Hydrophilic Monomers with Ir(ppy)3 as a Photoredox Catalyst in Anisole

Macromolecular chemistry and physics, 2014-05, Vol.215 (10), p.1012-1021

2014

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A Facile Visible-Light-Induced Route to Functionalize Polymeric Substrates by Combining Controlled Radical Grafting Polymerization and Thiol−Yne Click Chemistry with Photoredox Catalyst Ir(ppy)3

Macromolecular chemistry and physics, 2014-07, Vol.215 (14), p.1378-1387

2014

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BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations

Journal of chemical information and modeling, 2021-05, Vol.61 (5), p.2116-2123

2021

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Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine Learning

Journal of chemical theory and computation, 2023-07, Vol.19 (14), p.4414-4426

2023

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Flotation and adsorption of quaternary ammonium salts collectors on kaolinite of different particle size

International journal of mining science and technology, 2013-03, Vol.23 (2), p.249-253

2013

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Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape

Journal of chemical information and modeling, 2020-11, Vol.60 (11), p.5366-5374

2020

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Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.3886-3894

2021

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Nitrite accumulation stability evaluation for low-strength ammonium wastewater by adsorption and biological desorption of zeolite under different operational temperature

The Science of the total environment, 2020-02, Vol.704 (C), p.135260-135260, Article 135260

2020

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The nitrogen removal performance and mechanisms for urea wastewater by simultaneous urea hydrolysis, partial nitritation and anammox in one reactor

Journal of cleaner production, 2022-01, Vol.332, p.130124, Article 130124

2022

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Simplified TERP to achieve living free radical polymerization with crude ethyl 2-phenyltellanyl-2-methylpropionate as mediator

Polymer bulletin (Berlin, Germany), 2014-07, Vol.71 (7), p.1797-1811

2014

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MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation

Journal of chemical information and modeling, 2022-01, Vol.62 (1), p.1-8

2022

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Synthesis, characterization and application of dewatered municipal sludge-based creamsite and its phosphorus adsorption characteristics

Journal of cleaner production, 2023-03, Vol.391, p.136216, Article 136216

2023

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BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations

Journal of chemical information and modeling, 2018-03, Vol.58 (3), p.556-560

2018

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Sulfammox forwarding thiosulfate-driven denitrification and anammox process for nitrogen removal

Environmental research, 2022-11, Vol.214, p.113904-113904, Article 113904

2022

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The benefits of autotrophic nitrogen removal from high concentration of urea wastewater through a process of urea hydrolysis and partial nitritation in sequencing batch reactor

Journal of environmental management, 2021-08, Vol.292, p.112762-112762, Article 112762

2021

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Tumbling of Anisole Units in Calixarene Promotes Its Shuttling in Rotaxanes

Journal of physical chemistry. C, 2019-07, Vol.123 (29), p.18050-18055

2019

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Effective recovery of the nitritation process through hydrogen peroxide

Environmental science and pollution research international, 2024-04, Vol.31 (19), p.28404-28417

2024

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Improving Speed and Affordability without Compromising Accuracy: Standard Binding Free-Energy Calculations Using an Enhanced Sampling Algorithm, Multiple-Time Stepping, and Hydrogen Mass Repartitioning

Journal of chemical theory and computation, 2023-06, Vol.19 (11), p.3091-3101

2023

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Zooming across the Free-Energy Landscape: Shaving Barriers, and Flooding Valleys

Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations

Chasing collective variables using temporal data-driven strategies

Prevalence, serotypes, and antimicrobial resistance of Salmonella isolates from patients with diarrhea in Shenzhen, China

Enhancing sampling with free-energy calculations

Preparation and dielectric properties of core–shell structural composites of poly(1H,1H,2H,2H-perfluorooctyl methacrylate)@BaTiO3 nanoparticles

One-Pot Synthesis of PTFEMA-b-PMMA-b-PTFEMA by Controlled Radical Polymerization with a Difunctional Initiator in Conjugation with Photoredox Catalyst of Ir(ppy)3 Under Visible Light

Visible-Light-Induced Controlled Polymerization of Hydrophilic Monomers with Ir(ppy)3 as a Photoredox Catalyst in Anisole

A Facile Visible-Light-Induced Route to Functionalize Polymeric Substrates by Combining Controlled Radical Grafting Polymerization and Thiol−Yne Click Chemistry with Photoredox Catalyst Ir(ppy)3

BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations

Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine Learning

Flotation and adsorption of quaternary ammonium salts collectors on kaolinite of different particle size

Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape

Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential

Nitrite accumulation stability evaluation for low-strength ammonium wastewater by adsorption and biological desorption of zeolite under different operational temperature

The nitrogen removal performance and mechanisms for urea wastewater by simultaneous urea hydrolysis, partial nitritation and anammox in one reactor

Simplified TERP to achieve living free radical polymerization with crude ethyl 2-phenyltellanyl-2-methylpropionate as mediator

MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation

Synthesis, characterization and application of dewatered municipal sludge-based creamsite and its phosphorus adsorption characteristics

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations

Sulfammox forwarding thiosulfate-driven denitrification and anammox process for nitrogen removal

The benefits of autotrophic nitrogen removal from high concentration of urea wastewater through a process of urea hydrolysis and partial nitritation in sequencing batch reactor

Tumbling of Anisole Units in Calixarene Promotes Its Shuttling in Rotaxanes

Effective recovery of the nitritation process through hydrogen peroxide

Improving Speed and Affordability without Compromising Accuracy: Standard Binding Free-Energy Calculations Using an Enhanced Sampling Algorithm, Multiple-Time Stepping, and Hydrogen Mass Repartitioning

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