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Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

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Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Cambridge2023

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The Wacker process, which is widely used to convert monosubstituted alkenes into the corresponding methyl ketones, is thought to proceed through a PdII/Pd0 catalytic cycle involving a b-hydride elimination step. This mechanistic scenario is inapplicable to ...

2023

Streamlined Alkylation via Nickel-Hydride-Catalyzed Hydrocarbonation of Alkenes

Xile Hu, Chao Fan, Srikrishna Bera, Zhikun Zhang

Compounds rich in sp(3)-hybridized carbons are desirable in drug discovery. Nickel-catalyzed hydrocarbonation of alkenes is a potentially efficient method to synthesize these compounds. By using abundant, readily available, and stable alkenes as pro-nucleo ...

AMER CHEMICAL SOC2022

New Strategies for the Functionalization of Alkenes Exploiting Tethering Chemistry and Ring Strain

Bastian Antoine Rodolphe Claude Muriel

Amino alcohols, cyclopropanes and nitriles are privileged structural motifs found in the scaffold of natural products and bioactive compounds. In addition, they are versatile building blocks in organic chemistry. The development of new and increasingly eff ...

EPFL2021

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

ROYAL SOC CHEMISTRY2020

Mechanistic Investigations of Nickamine-catalyzed Hydrosilylation of Alkenes: Nickel Nanoparticles Are the Active Species

Xile Hu, Marten Leendert Ploeger

Hydrosilylation is an important chemical process for the synthesis of organosilanes and for the production of silicone polymers. The wide variety of catalysts developed for this reaction generally follow a Chalk-Harrod, or a sigma-bond metathesis mechanism ...

SWISS CHEMICAL SOC2020

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Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c) beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-establ ...

2019

Assessment of Approximate Methods for Anharmonic Free Energies

Michele Ceriotti, Venkat Kapil, Edgar Albert Engel, Mariana Rossi Carvalho

Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and zero-point energy fluctuations. While these effects can easily be estimated wit ...

2019

Quantifying similarity of pore-geometry in nanoporous materials

Berend Smit, Kathryn Hess Bellwald, Senja Dominique Barthel, Yongjin Lee, Pawel Tadeusz Dlotko

In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by orders of magnitud ...

Nature Publishing Group2017