Publications related to Free-energy relationship

In depth analysis of heterogeneous catalysts for the chemoenzymatic dynamic kinetic resolution of beta-amino esters

Kumar Varoon Agrawal, Cédric Karel J Van Goethem

The chemoenzymatic dynamic kinetic resolution of beta-amino esters is established after detailed evaluation of metal-based heterogeneous catalysts for racemization and enzyme catalysts for kinetic resolution. Several heterogeneous palladium catalysts prove ...

ROYAL SOC CHEMISTRY2022

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

To examine whether suitable conditions occur for the water splitting reaction at their interfaces with liquid water, we determine the pH-dependent surface coverage for a series of semiconductors, including GaAs, GaP, GaN, CdS, ZnO, SnO2, and rutile and ana ...

2020

Detailed Analysis of Estimated pH, Activity Coefficients, and Ion Concentrations between the Three Aerosol Thermodynamic Models

Athanasios Nenes, Yan Feng

In this work, we utilize a rich set of simulated and ground-based observational data in Tianjin, China to examine and compare the differences in aerosol acidity and composition predicted by three popular thermodynamic equilibrium models: ISORROPIA II, the ...

AMER CHEMICAL SOC2019

Predicting Partitioning and Diffusion Properties of Nonpolar Chemicals in Biotic Media and Passive Sampler Phases by GC x GC

Jeremy Samuel Arey, Deedar Nabi

The chemical parameters needed to explain and predict bioavailability, biodynamics, and baseline toxicity are not readily available for most nonpolar chemicals detected in the environment. Here, we demonstrate that comprehensive two-dimensional gas chromat ...

Amer Chemical Soc2017

Mechanical Stress Combined with Alloying May Allow Continuous Control Over Reactivity: Strain Effects on CO Dissociation and Subsequent Methanation Catalysis over Ni(211), Ni3Fe(211), and NiFe(112)

William Curtin, Michael Frederick Francis

Mechanical stress combined with alloying as controlled by CO dissociation is investigated for the control of methanation activity. CO dissociation over strained Ni(211), Ni3Fe(211), and NiFe(112) is investigated. A continuous 0.62 eV range of CO reaction e ...

Amer Chemical Soc2017

Delineating the Mechanism of Ionic Liquids in the Synthesis of Quinazoline-2,4(1H,3H)-dione from 2-Aminobenzonitrile and CO2

Paul Joseph Dyson, Gabor Laurenczy, Martin Hulla, Shoubhik Das, Sami Manoubi Armand Chamam

Ionic liquids (ILs) are versatile solvents and catalysts for the synthesis of quinazoline-2,4-dione from 2-aminobenzonitrile and CO2. However, the role of the IL in this reaction is poorly understood. Consequently, we investigated this reaction and showed ...

Wiley-Blackwell2017

Biomass Modelling: estimating thermodynamic properties from the elemental composition

François Maréchal, Guillaume Boissonnet, Emanuela Peduzzi

In the context of modelling biomass conversion processes, the accurate representation of biomass, which is a complex and highly variable material, is of crucial importance. This study provides a rather simple and flexible way to represent biomass, especial ...

2016

Atomic-level organization of vicinal acid-base pairs through the chemisorption of aniline and derivatives onto mesoporous SBA15

David Lyndon Emsley, David Benjamin Roger Antoine Gajan

The design of novel heterogeneous catalysts with multiple adjacent functionalities is of high interest to heterogeneous catalysis. Herein, we report a method to obtain a majority of bifunctional acid-base pairs on SBA15. Aniline reacts with SBA15 by openin ...

Royal Soc Chemistry2016

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Free-energy relationship

In depth analysis of heterogeneous catalysts for the chemoenzymatic dynamic kinetic resolution of beta-amino esters

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Detailed Analysis of Estimated pH, Activity Coefficients, and Ion Concentrations between the Three Aerosol Thermodynamic Models

Pivotal Role of the Basic Character of Organic and Salt Catalysts in C-N Bond Forming Reactions of Amines with CO2

Effects of water-soluble organic carbon on aerosol pH

Predicting Partitioning and Diffusion Properties of Nonpolar Chemicals in Biotic Media and Passive Sampler Phases by GC x GC

Mechanical Stress Combined with Alloying May Allow Continuous Control Over Reactivity: Strain Effects on CO Dissociation and Subsequent Methanation Catalysis over Ni(211), Ni3Fe(211), and NiFe(112)

Delineating the Mechanism of Ionic Liquids in the Synthesis of Quinazoline-2,4(1H,3H)-dione from 2-Aminobenzonitrile and CO2

Biomass Modelling: estimating thermodynamic properties from the elemental composition

Atomic-level organization of vicinal acid-base pairs through the chemisorption of aniline and derivatives onto mesoporous SBA15

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Chat with Graph Search

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Detailed Analysis of Estimated pH, Activity Coefficients, and Ion Concentrations between the Three Aerosol Thermodynamic Models

Predicting Partitioning and Diffusion Properties of Nonpolar Chemicals in Biotic Media and Passive Sampler Phases by GC x GC

In depth analysis of heterogeneous catalysts for the chemoenzymatic dynamic kinetic resolution of beta-amino esters

Effects of water-soluble organic carbon on aerosol pH

Pivotal Role of the Basic Character of Organic and Salt Catalysts in C-N Bond Forming Reactions of Amines with CO2

Mechanical Stress Combined with Alloying May Allow Continuous Control Over Reactivity: Strain Effects on CO Dissociation and Subsequent Methanation Catalysis over Ni(211), Ni3Fe(211), and NiFe(112)

Biomass Modelling: estimating thermodynamic properties from the elemental composition

Delineating the Mechanism of Ionic Liquids in the Synthesis of Quinazoline-2,4(1H,3H)-dione from 2-Aminobenzonitrile and CO2

Atomic-level organization of vicinal acid-base pairs through the chemisorption of aniline and derivatives onto mesoporous SBA15