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Lori Burns
Group Position: Research Scientist
Ph.D. in Chemistry, Yale University
B.S. in Chemistry, Rice University
NSF Graduate Fellow
Representative Publications
``The MolSSI QCArchive Project: An Open-source Platform to Compute, Organize, and Share Quantum Chemistry Data,'' D. G. A. Smith, D. Altarawy, L. A. Burns, M. Welborn, L. N. Naden, L. Ward, S. Ellis, B. P. Pritchard, and T. D. Crawford, WIREs Comput. Mol. Sci. 11, e1491 (2021) (doi: 10.1002/wcms.1491)
``Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and Interoperability Among Computational Chemistry Programs,'' D. G. A. Smith, A. T. Lolinco, Z. L. Glick, J. Lee, A. Alenaizan, T. A. Barnes, C. H. Borca, R. Di Remigio, D. L. Dotson, S. Ehlert, A. G. Heide, M. F. Herbst, J. Hermann, C. B. Hicks, J. T. Horton, A. G. Hurtado, P. Kraus, H. Kruse, S. J. R. Lee, J. P. Misiewicz, L. N. Naden, F. Ramezanghorbani, M. Scheurer, J. B. Schriber, A. C. Simmonett, J. Steinmetzer, J. R. Wagner, L. Ward, M. Welborn, D. Atlarawy, J. Anwar, J. D. Chodera, A. Dreuw, H. T. Kulik, F. Liu, T. J. Martínez, D. A. Matthews, H. F. Schaefer, J. Šponer, J. T. Turney, L.-P. Wang, N. De Silva, R. A. King, J. F. Stanton, M. S. Gordon, T. L. Windus, C. D. Sherrill, and L. A. Burns, J. Chem. Phys. 155, 204801 (2021) (doi: 10.1063/5.0059356)
``Optimized Damping Parameters for Empirical Dispersion Corrections to Symmetry-Adapted Perturbation Theory,'' J. B. Schriber, D. A. Sirianni, D. G. A. Smith, L. A. Burns, D. Sitkoff, D. L. Cheney, and C. D. Sherrill, J. Chem. Phys. 154, 234107 (2021) (doi: 10.1063/5.0049745)
`` PSI4 1.4: Open-Source Software for High-Throughput Quantum Chemistry,'' D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer, A. Yu. Sokolov, K. Patkowski, A. E. DePrince, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Phys. 152, 184108 (2020) (doi: 10.1063/5.0006002)
``Efficient and Automated Computation of Accurate Molecular Geometries Using Focal-point Approximations to Large-basis Coupled-cluster Theory,'' C. E. Warden, D. G. A. Smith, L. A. Burns, U. Bozkaya, and C. D. Sherrill, J. Chem. Phys. 152, 124109 (2020) (doi: 10.1063/5.0004863)
``CrystaLattE: Automated Computation of Lattice Energies of Organic Crystals Exploiting the Many-Body Expansion to Achieve Dual-Level Parallelism,'' C. H. Borca, B. W. Bakr, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 151, 144103 (2019) (doi: 10.1063/1.5120520)
``Python Implementation of the Restrained Electrostatic Potential Charge Model,'' A. Alenaizan, L. A. Burns, and C. D. Sherrill, Int. J. Quantum Chem. 120, e26035 (2020) (doi: 10.1002/qua.26035)
`` PSI4NUMPY: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development,'' D. G. A. Smith, L. A. Burns, D. A. Sirianni, D. R. Nascimento, A. Kumar, A. M. James, J. B. Schriber, T. Zhang, B. Zhang, A. S. Abbott, E. J. Berquist, M. H. Lechner, L. A. Cunha, A. G. Heide, J. M. Waldrop, T. Y. Takeshita, A. Alenaizan, D. Neuhauser, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer, F. A. Evangelista, A. E. DePrince, T. D. Crawford, K. Patkowski, and C. D. Sherrill, J. Chem. Theory Comput. 14, 3504-3511 (2018) (doi: 10.1021/acs.jctc.8b00286)
``The BioFragment Database (BFDb): An Open-Data Platform for Computational Chemistry Analysis of Noncovalent Interactions,'' L. A. Burns, J. C. Faver, Z. Zheng, M. S. Marshall, D. G. A. Smith, K. Vanommeslaeghe, A. D. MacKerell, K. M. Merz, and C. D. Sherrill, J. Chem. Phys. 147, 161727 (2017) (doi: 10.1063/1.5001028)
``Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability,'' R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13, 3185-3197 (2017) (doi: 10.1021/acs.jctc.7b00174)
``Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions,'' D. A. Sirianni, L. A. Burns, and C. D. Sherrill, J. Chem. Theory Comput. 13, 86-99 (2017) (doi: 10.1021/acs.jctc.6b00797)
``Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory,'' D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, J. Phys. Chem. Lett. 7, 2197-2203 (2016) (doi: 10.1021/acs.jpclett.6b00780)
``Co(III) Complexes of Tetradentate X3L Type Ligands: Synthesis, Electronic Structure, and Reactivity,'' Y. Feng, L. A. Burns, L. Lee, C. D. Sherrill, C. W. Jones, and C. Murdock, Inorg. Chim. Acta 430, 30-35 (2015) (doi: 10.1016/j.ica.2015.01.036)
``Counterion and Substrate Effects On Barrier Heights of the Hydrolytic Kinetic Resolution of Terminal Epoxides Catalyzed by Co(III)-salen,'' M. R. Kennedy, L. A. Burns, and C. D. Sherrill, J. Phys. Chem. A 119, 403-409 (2015) (doi: 10.1021/jp511261z)
``Appointing Silver and Bronze Standards for Noncovalent Interactions: A Comparison of Spin-Component-Scaled (SCS), Explicitly Correlated (F12), and Specialized Wavefunction Approaches,'' L. A. Burns, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 141, 234111 (2014) (doi: 10.1063/1.4903765)
``Levels of Symmetry Adapted Perturbation Theory (SAPT). I. Efficiency and Performance for Interaction Energies,'' T. M. Parker, L. A. Burns, R. M. Parrish, A. G. Ryno, and C. D. Sherrill, J. Chem. Phys. 140, 094106 (2014) (doi: 10.1063/1.4867135)
``Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions,'' L. A. Burns, M. S. Marshall, and C. D. Sherrill, J. Chem. Theory Comput. 10, 49-57 (2014) (doi: 10.1021/ct400149j)
``Redox-Linked Conformational Control of Proton-Coupled Electron Transfer: Y122 in the Ribonucleotide Reductase β2 Subunit,'' A. R. Offenbacher, L. A. Burns, C. D. Sherrill, and B. A. Barry, J. Phys. Chem. B 117, 8457-8468 (2013) (doi: 10.1021/jp404757r)
``Buckyplates and Buckybowls: Examining the Effects of Curvature On π-π Interactions,'' M. R. Kennedy, L. A. Burns, and C. D. Sherrill, J. Phys. Chem. A 116, 11920-11926 (2012) (doi: 10.1021/jp305700k)
``PSI4: An Open-Source Ab Initio Electronic Structure Program,'' J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012) (doi: 10.1002/wcms.93)
``Basis Set Convergence of the Coupled-cluster Correction, δCCSD(T)MP2: Best Practices for Benchmarking Non-covalent Interactions and the Attendant Revision of the S22, NBC10, HBC6, and HSG Databases,'' M. S. Marshall, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 135, 194102 (2011) (doi: 10.1063/1.3659142)
``Density-Functional Approaches to Noncovalent Interactions: A Comparison of Dispersion Corrections (DFT-D), Exchange-Hole Dipole Moment (XDM) Theory, and Specialized Functionals,'' L. A. Burns, Á. Vázquez-Mayagoitia, B. G. Sumpter, and C. D. Sherrill, J. Chem. Phys. 134, 084107 (2011) (doi: 10.1063/1.3545971)
``Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions,'' K. S. Thanthiriwatte, E. G. Hohenstein, L. A. Burns, and C. D. Sherrill, J. Chem. Theory Comput. 7, 88-96 (2011) (doi: 10.1021/ct100469b)
``An Error and Efficiency Analysis of Approximations to Møller-Plesset Perturbation Theory,'' M. S. Marshall, J. S. Sears, L. A. Burns, J. L. Brédas, and C. D. Sherrill, J. Chem. Theory Comput. 6, 3681-3687 (2010) (doi: 10.1021/ct100468f)
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