Publicaciones en las que colabora con Gino A. Dilabio (21)

2024

  1. Bridging the gap between high-level quantum chemical methods and deep learning models

    Machine Learning: Science and Technology, Vol. 5, Núm. 1

2023

  1. Accurate Potential Energy Surfaces Using Atom-Centered Potentials and Minimal High-Level Data

    Journal of Physical Chemistry A, Vol. 127, Núm. 38, pp. 8015-8024

2022

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

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 1, pp. 151-166

  2. Correction: BH9, a new comprehensive benchmark data set for barrier heights and reaction energies: Assessment of density functional approximations and basis set incompleteness potentials (Journal of Chemical Theory and Computation (2022) 18:1 (151-166) DOI: 10.1021/acs.jctc.1c00694)

    Journal of Chemical Theory and Computation

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

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 4, pp. 2208-2232

  4. Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction

    Journal of Chemical Information and Modeling, Vol. 62, Núm. 17, pp. 4107-4121

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

    Journal of Chemical Theory and Computation

2021

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

    Scientific Data

  2. Performance of small basis set Hartree-Fock methods for modeling non-covalent interactions

    Electronic Structure, Vol. 3, Núm. 3

2020

  1. Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems

    Journal of Chemical Theory and Computation, Vol. 16, Núm. 7, pp. 4176-4191

2019

  1. Data descriptor: Pepconf, a diverse data set of peptide conformational energies

    Scientific Data, Vol. 6

2018

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

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 2, pp. 726-738

2017

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

    Journal of Chemical Theory and Computation, Vol. 13, Núm. 9, pp. 4205-4215

  2. Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications

    Elsevier Inc., pp. 1-459

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

    Journal of Chemical Theory and Computation, Vol. 13, Núm. 8, pp. 3505-3524

2016

  1. Exchange-correlation effects for noncovalent interactions in density functional theory

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 7, pp. 3160-3175

  2. Interpretation of molecular device transport calculations

    Canadian Journal of Chemistry, Vol. 94, Núm. 12, pp. 1022-1027

  3. Noncovalent Interactions in Density Functional Theory

    Reviews in Computational Chemistry (wiley), pp. 1-97

2014

  1. Halogen bonding from dispersion-corrected density-functional theory: The role of delocalization error

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 12, pp. 5436-5447

2013

  1. Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory

    Journal of Chemical Physics, Vol. 139, Núm. 21