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

Biomass Modelling: estimating thermodynamic properties from the elemental composition

François Maréchal, Emanuela Peduzzi, Guillaume Boissonnet

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

Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

Vassily Hatzimanikatis, Meriç Ataman, Noushin Hadadi

The present work is the first of a series of papers aiming at a coherent and unified development of the thermodynamics of metabolism and the rationalization of feasibility analysis of metabolic pathways. The focus in this part is on high-level quantum chem ...

Royal Soc Chemistry2015

Substituent effects on the relative rates and free energies of ortho-lithiation reactions: families of fluorobenzenes as the substrates

2-, 3- and 4-substituted fluorobenzenes and 5-substituted 1,3-difluorobenzenes were metalated with sec-butyllithium (LIS) and with lithium 2,2,6,6-tetramethylpiperidide (LiTMP) under irreversible conditions in order to determine the rates of reaction relat ...

Arkat Usa Inc2015

Capture and Release of CO2 in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics

Wanda Andreoni, Changru Ma, Fabio Pietrucci

Aqueous,monoethanolamine (MEA) solution is commonly used for post-combustion carbon capture via chemical absorption. Extensive research has been carried out to characterize both uptake and release of carbon dioxide (CO2), with the aim of improving process ...

Amer Chemical Soc2015

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Marianne Seijo, Jennifer Guerard

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

Ion transfer across the water | trifluorotoluene interface

Hubert Girault, Astrid Johana Olaya Avendano, Peiyu Ge

This work introduces trifluorotoluene as an alternative organic solvent for studying charge transfer across liquid vertical bar liquid interfaces. In comparison with the most popular organic solvents in this field, 1,2-dichloroethane and nitrobenzene, trif ...

Elsevier2012

Rotational barriers of biphenyls having heavy heteroatoms as ortho-substituents: experimental and theoretical determination of steric effects

The free energies of activation for the aryl-aryl rotation of 17 biphenyl derivatives, bearing a heavy heteroatom (S, Se, Te, P, Si, Sn) as ortho substituent, have been measured by variable temperature NMR. These numbers, so called B values, represent a me ...

2012

Physico-chemical properties and photo-reactivity relationship for para-substituted phenols in photo-assisted Fenton system

César Pulgarin, Félicien Mazille

The reactivity of phenolic compounds can be drastically affected by the electronic nature of the substituting groups. In this work, the effect of physico-chemical properties on the reactivity via photo-assisted Fenton catalysis is reported for several para ...

2010

Synthesis of monodispersed palladium nanoparticles to study structure sensitivity of solvent-free selective hydrogenation of 2-methyl-3-butyn-2-ol

Albert Renken, Lioubov Kiwi, Danièle Laub

A novel method for isolation of monodispersed Pd nanoparticles from a reverse microemulsion was developed using hydrocarbon evaporation and methanol-assisted particle purification from a surfactant. Fcc Pd nanoparticles of 6, 8, 11, and 13 nm in diameter w ...

2007

Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes

Ivano Tavernelli

The thermochem. of the RuO42- + MnO4- RuO4- + MnO42- redox reaction in aq. soln. is studied by sep. d.-functional-based ab initio mol.-dynamics simulations of the component half reactions RuO42- -> RuO4- + e- and MnO42- -> MnO4- + e-. We compare the result ...

2005