List of works - Gino A DiLabio

Accurate Modeling of Water Clusters with Density-Functional Theory Using Atom-Centered Potentials.

scientific article published on 11 August 2017

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies ⬇️

scientific article published on 01 October 2011

Atom-Centered Potentials with Dispersion-Corrected Minimal Basis Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems.

scientific article published on 20 December 2017

BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials

scientific article published on 16 December 2021

BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds

scientific article published in 2021

CO2adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials ⬇️

scientific article published on December 14, 2010

Correction to “BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials”

scientific article published on 13 May 2022

Evaluation of Polar Effects in Hydrogen Atom Transfer Reactions from Activated Phenols

scientific article published on 01 February 2019

Extent of conjugation in diazonium-derived layers in molecular junction devices determined by experiment and modelling

scientific article published on 22 July 2019

Extremely Fast Hydrogen Atom Transfer between Nitroxides and HOO· Radicals and Implication for Catalytic Coantioxidant Systems

scientific article published on 02 August 2018

Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree–Fock Methods Corrected with Atom-Centered Potentials

scientific article published on 21 March 2022

Indications of field-directing and self-templating effects on the formation of organic lines on silicon ⬇️

scientific article published on March 21, 2011

Organic Nanostructures on Hydrogen-Terminated Silicon Report on Electric Field Modulation of Dangling Bond Charge State ⬇️

scientific article published on July 12, 2012

Overlooked Difference between Hydrogen Bonds of Equal Strength Formed between Catechol and an Oxygen or Nitrogen Base. Experiments and DFT Calculations ⬇️

scientific article published on November 26, 2003

PEPCONF, a diverse data set of peptide conformational energies

scientific article published on 22 January 2019

Reactions of the PhthalimideN-Oxyl Radical (PINO) with Activated Phenols: The Contribution of π-Stacking Interactions to Hydrogen Atom Transfer Rates ⬇️

scientific article published on January 18, 2013

Ring-opening radical clock reactions: many density functionals have difficulty keeping time ⬇️

scientific article published on March 29, 2011

Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials

scientific article published on 12 April 2022

Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory.

scientific article published on 21 June 2017

List of works by Gino A DiLabio