List of works - Lori A Burns

An exploration of electronic structure and nuclear dynamics in tropolone. I. The X̃A11 ground state

scientific article published on 28 May 2006

An exploration of electronic structure and nuclear dynamics in tropolone: II. The A (1)B2 (pi* pi) excited state

scientific article

Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.

scientific article published on December 2014

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

scientific article published on 2 December 2010

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

scientific article published on 21 November 2011

Buckyplates and Buckybowls: Examining the Effects of Curvature on π–π Interactions

scientific article published on 27 November 2012

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.

scientific article published on 13 December 2013

Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions

scientific article published on 8 December 2016

Counterion and Substrate Effects on Barrier Heights of the Hydrolytic Kinetic Resolution of Terminal Epoxides Catalyzed by Co(III)-salen

scientific article published on 30 December 2014

CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism

scientific article published on 01 October 2019

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

scientific article published on 01 February 2011

Dissection of rovibronic structure by polarization-resolved two-color resonant four-wave mixing spectroscopy

scientific article published in November 2009

Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory

scientific article published on 01 March 2020

Electronic structure and proton transfer in ground-state hexafluoroacetylacetone

scientific article published in June 2010

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

scientific article published on 7 March 2014

Mode-specific tunneling dynamics in the ground electronic state of tropolone

scientific article published on 28 August 2007

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

scientific article

Psi4 1.4: Open-source software for high-throughput quantum chemistry

scientific article published on 01 May 2020

Psi4: an open-source ab initio electronic structure program

article

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

scientific article

Python implementation of the restrained electrostatic potential charge model

scientific article published in 2019

Redox-linked conformational control of proton-coupled electron transfer: Y122 in the ribonucleotide reductase β2 subunit

scientific article published on 3 July 2013

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

scientific article

The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.

scientific article published in October 2017

Vibrational specificity of proton-transfer dynamics in ground-state tropolone

scientific article published on 21 June 2010

List of works by Lori A Burns

An exploration of electronic structure and nuclear dynamics in tropolone. I. The X̃A11 ground state

An exploration of electronic structure and nuclear dynamics in tropolone: II. The A (1)B2 (pi* pi) excited state

Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

Buckyplates and Buckybowls: Examining the Effects of Curvature on π–π Interactions

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.

Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions

Counterion and Substrate Effects on Barrier Heights of the Hydrolytic Kinetic Resolution of Terminal Epoxides Catalyzed by Co(III)-salen

CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

Dissection of rovibronic structure by polarization-resolved two-color resonant four-wave mixing spectroscopy

Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory

Electronic structure and proton transfer in ground-state hexafluoroacetylacetone

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

Mode-specific tunneling dynamics in the ground electronic state of tropolone

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Psi4 1.4: Open-source software for high-throughput quantum chemistry

Psi4: an open-source ab initio electronic structure program

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Python implementation of the restrained electrostatic potential charge model

Redox-linked conformational control of proton-coupled electron transfer: Y122 in the ribonucleotide reductase β2 subunit

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.

Vibrational specificity of proton-transfer dynamics in ground-state tropolone