List of works - Ariana Beste

Ab initio study of hydrogen abstraction reactions on toluene and tetralin

Adsorption and dissociation of methanol on the fully oxidized and partially reduced (111) cerium oxide surface: Dependence on the configuration of the cerium 4f electrons

Below-Room-Temperature C-H Bond Breaking on an Inexpensive Metal Oxide: Methanol to Formaldehyde on CeO2(111).

scientific article published on 14 November 2017

CO2 capture in aqueous ammonia solutions: a computational chemistry perspective

scientific article published on 06 November 2012

Computational investigation of the pyrolysis product selectivity for α-hydroxy phenethyl phenyl ether and phenethyl phenyl ether: analysis of substituent effects and reactant conformer selection.

scientific article published on 4 April 2013

Computational prediction of alpha/beta selectivities in the pyrolysis of oxygen-substituted phenethyl phenyl ethers.

scientific article published on 13 May 2008

Computational study of bond dissociation enthalpies for lignin model compounds. Substituent effects in phenethyl phenyl ethers.

scientific article published in April 2009

Computational study of bond dissociation enthalpies for substituted β-O-4 lignin model compounds

scientific article published on 07 November 2011

Correlated one-particle method: numerical results

scientific article published on 01 October 2005

Dehydrogenation of methanol to formaldehyde catalyzed by pristine and defective ceria surfaces

scientific article published on 23 March 2016

Direct Neutron Spectroscopy Observation of Cerium Hydride Species on a Cerium Oxide Catalyst.

scientific article published on 27 June 2017

Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies.

scientific article published in August 2006

Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers.

scientific article published on February 2013

Electron transport in open systems from finite-size calculations: Examination of the principal layer method applied to linear gold chains

scientific article

Independent particle theory with electron correlation.

scientific article published in May 2004

Kinetic analysis of the phenyl-shift reaction in β-O-4 lignin model compounds: a computational study

scientific article published on 07 March 2011

Kinetic analysis of the pyrolysis of phenethyl phenyl ether: computational prediction of alpha/beta-selectivities.

scientific article published on 9 November 2007

Mercury methylation by HgcA: theory supports carbanion transfer to Hg(II).