Branched Alkanes Have Contrasting Stabilities

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Overcoming systematic DFT errors for hydrocarbon reaction energies

Anne-Clémence Corminboeuf, Matthew Wodrich

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Springer-Verlag2010

Sub-ppm detection of vapors using piezoresistive microcantilever array sensors

Terunobu Akiyama, Peter Vettiger

The performance of microfabricated piezoresistive cantilever array sensors has been evaluated using various vapors of volatile organic compounds including alkanes with different chain length from 5 (n-pentane) to 14 (n-tetradecane). We demonstrate that pie ...

2009

Cyclization and Cycloaddition Reactions of Cyclopropyl Carbonyls and Imines

Jérôme Waser, Filippo De Simone

Activated cyclopropanes, such as vinyl and carbonyl cyclopropanes, are useful building blocks in organic chemistry due to their exceptional reactivity. This review focuses on the use of cyclopropyl carbonyls and imines in cyclization and cycloaddition reac ...

Georg Thieme Verlag2009

Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes

Anne-Clémence Corminboeuf, Matthew Wodrich, Daniel Filipe Dos Santos Alves Jana

Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...

2008

Design of auxiliary systems for spectroscopy

Igor Reshetnyak, Marco Vanzini

The Kohn-Sham system is the prototypical example of an auxiliary system that targets, in principle exactly, an observable like the electronic density without the need to calculate the complicated many-body wavefunction. Although the Kohn-Sham system does n ...

ROYAL SOC CHEMISTRY2020

Biodegradation and environmental behavior of biodiesel mixtures in the sea: An initial study

Jeremy Samuel Arey

Biodiesel, a mixture of fatty acid methyl esters (FAMEs) derived from animal fats or vegetable oils, is rapidly moving towards the mainstream as an alternative source of energy. However, the behavior of biodiesel, or blends of biodiesel with fossil diesel, ...

Elsevier2007

Complexes of a transition metal with 2,2-bipyridine ligands substituted by at least one ammonium alkyl radical, process for their fabrication and their use as redox mediator

Michael Graetzel, Shaik Mohammed Zakeeruddin

Complex of general formula I in which R1, R2 and R3, which may be identical or different, represent separately a linear or branched alkyl radical of 1 to 5 carbon atoms, or, together with the nitrogen atom to which they are attached, a heterocyclic ...

(Asulab S.A., Switz.).1994

Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

Marco Grioni, Gianmarco Gatti

Mo8O23 is a low-dimensional chemically robust transition metal oxide coming from a prospective family of functional materials, MoO3-x, ranging from a wide gap insulator (x = 0) to a metal (x = 1). The large number of stoichometric compounds with intermedia ...

Nature Research2019

An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

The CO2 electroreduction reaction (CO2RR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although polycrystalline Cu surfaces have ...

AMER CHEMICAL SOC2019

Catalytic Upgrading of Biomass-Derived Carboxylic Acids to Fuels and Chemicals

Jher Hau Yeap

Our reliance on fossil fuels, which is unsustainable due to dwindling reserves, has led to various environmental issues. Lignocellulosic biomass could serve as a renewable source of carbon and energy for the production of fuels and chemicals. While several ...

EPFL2019

On the Exact Gevrey Order of Formal Puiseux Series Solutions to the Third Painleve Equation

Andrey Vasilyev

In this paper, we study the third Painleve equation with parameters gamma = 0, alpha delta not equal 0. The Puiseux series formally satisfying this equation (after a certain change of variables) asymptotically approximate of Gevrey order one solutions to t ...

2019