List of works - Michael B. Sullivan

A HREELS and DFT study of the adsorption of aromatic hydrocarbons on diamond (111).

scientific article published in March 2010

Adsorbed Conformations of PCE Superplasticizers in Cement Pore Solution Unraveled by Molecular Dynamics Simulations.

scientific article published on 30 November 2017

Electronic excitation of [(μ4-η2-alkyne)Rh4(CO)8(μ-CO)2]: an in situ UV/Vis spectroscopy, spectral reconstruction and DFT study.

scientific article published on 15 June 2012

Empirical and Computational Insights into N-Arylation Reactions Catalyzed by Palladium meta-Terarylphosphine Catalyst

scientific article published on 28 April 2017

First-principles study of silicon nanowire approaching the bulk limit

scientific article published on 30 September 2011

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides: Surprisingly Demanding Targets for High-Level ab Initio Procedures

Lithium monoxide anion: a ground-state triplet with the strongest base to date.

scholarly article

Multi Band Gap Electronic Structure in CHNHPbI

scientific article published in Scientific Reports

O,O'-Disubstituted N,N'-dihydroxynaphthalenediimides (DHNDI): first principles designed organic building blocks for materials science

scientific article published on 22 September 2011

One-dimensional iron-cyclopentadienyl sandwich molecular wire with half metallic, negative differential resistance and high-spin filter efficiency properties.

scientific article published on 6 March 2008

Oxidization states of metal atoms in linear bimetallic multi-sandwich molecules V(n)(FeCp2)(n+1) and magnetic moment enhancement mechanism of its 1D wire.

scientific article published on 15 March 2010

Photophysical properties of acetylene-linked syn bimane oligomers: a molecular photonic wire.

scientific article published on 14 December 2017

Quantum Chemical Analysis of Heteroarylnitrenium Ions and Mechanisms for Their Self-Destruction

scientific article published in June 2000

Quantum Chemical Analysis ofpara-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution

scientific article published in 1998

Site specificity of halogen bonding involving aromatic acceptors

scientific article published on 01 March 2018

Structures and Thermochemistry of Calcium-Containing Molecules

scientific article published on 01 October 2005

Structures and thermochemistry of the alkali metal monoxide anions, monoxide radicals, and hydroxides

scientific article published on 03 August 2009

Structures of Reactive Nitrenium Ions: Time-Resolved Infrared Laser Flash Photolysis and Computational Studies of SubstitutedN-Methyl-N-arylnitrenium Ions

scientific article published in 2000

Study of Pd-Au bimetallic catalysts for CO oxidation reaction by DFT calculations

scientific article published on 19 January 2009

Thiophene-containing Pechmann dye derivatives

scientific article published on 01 November 2010

Thiophene‐Containing Pechmann Dyes and Related Compounds: Synthesis, and Experimental and DFT Characterisation ⬇️

scientific article published on December 8, 2011

Transparent conducting properties of SrSnO3 and ZnSnO3

Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes.

scientific article published on 27 July 2017

meta andpara substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes

article

List of works by Michael B. Sullivan