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Lori A. Burns, Ph.D. - Publications

Affiliations: 
Yale University, New Haven, CT 
Area:
optical spectroscopy, molecular behavior
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28 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, et al. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108. PMID 32414239 DOI: 10.1063/5.0006002  0.379
2020 Warden CE, Smith DGA, Burns LA, Bozkaya U, Sherrill CD. Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory. The Journal of Chemical Physics. 152: 124109. PMID 32241148 DOI: 10.1063/5.0004863  0.426
2019 Borca CH, Bakr BW, Burns LA, Sherrill CD. CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism. The Journal of Chemical Physics. 151: 144103. PMID 31615262 DOI: 10.1063/1.5120520  0.348
2018 Smith DGA, Burns LA, Sirianni DA, Nascimento DR, Kumar A, James AM, Schriber JB, Zhang T, Zhang B, Abbott AS, Berquist EJ, Lechner MH, Cunha LA, Heide AG, Waldrop JM, et al. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Journal of Chemical Theory and Computation. PMID 29771539 DOI: 10.1021/Acs.Jctc.8B00286  0.327
2017 Burns LA, Faver JC, Zheng Z, Marshall MS, Smith DGA, Vanommeslaeghe K, MacKerell AD, Merz KM, Sherrill CD. The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions. The Journal of Chemical Physics. 147: 161727. PMID 29096505 DOI: 10.1063/1.5001028  0.359
2017 Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, et al. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of Chemical Theory and Computation. PMID 28489372 DOI: 10.1021/Acs.Jctc.7B00174  0.455
2017 Sirianni DA, Burns LA, Sherrill CD. Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions. Journal of Chemical Theory and Computation. 13: 86-99. PMID 28068770 DOI: 10.1021/Acs.Jctc.6B00797  0.411
2016 Smith DG, Burns LA, Patkowski K, Sherrill CD. Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 27203625 DOI: 10.1021/Acs.Jpclett.6B00780  0.319
2015 Kennedy MR, Burns LA, Sherrill CD. Counterion and substrate effects on barrier heights of the hydrolytic kinetic resolution of terminal epoxides catalyzed by Co(III)-salen. The Journal of Physical Chemistry. A. 119: 403-9. PMID 25506779 DOI: 10.1021/Jp511261Z  0.321
2015 Feng Y, Burns LA, Lee LC, Sherrill CD, Jones CW. Co(III) complexes of tetradentate X3L type ligands: Synthesis, electronic structure, and reactivity Inorganica Chimica Acta. 430: 30-35. DOI: 10.1016/J.Ica.2015.01.036  0.301
2014 Burns LA, Marshall MS, Sherrill CD. Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions. Journal of Chemical Theory and Computation. 10: 49-57. PMID 26579890 DOI: 10.1021/Ct400149J  0.407
2014 Burns LA, Marshall MS, Sherrill CD. Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches. The Journal of Chemical Physics. 141: 234111. PMID 25527923 DOI: 10.1063/1.4903765  0.407
2014 Parker TM, Burns LA, Parrish RM, Ryno AG, Sherrill CD. Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies. The Journal of Chemical Physics. 140: 094106. PMID 24606352 DOI: 10.1063/1.4867135  0.391
2013 Offenbacher AR, Burns LA, Sherrill CD, Barry BA. Redox-linked conformational control of proton-coupled electron transfer: Y122 in the ribonucleotide reductase β2 subunit. The Journal of Physical Chemistry. B. 117: 8457-68. PMID 23822111 DOI: 10.1021/Jp404757R  0.434
2012 Kennedy MR, Burns LA, Sherrill CD. Buckyplates and buckybowls: examining the effects of curvature on π-π interactions. The Journal of Physical Chemistry. A. 116: 11920-6. PMID 23137341 DOI: 10.1021/Jp305700K  0.34
2012 Turney JM, Simmonett AC, Parrish RM, Hohenstein EG, Evangelista FA, Fermann JT, Mintz BJ, Burns LA, Wilke JJ, Abrams ML, Russ NJ, Leininger ML, Janssen CL, Seidl ET, Allen WD, et al. Psi4: An open-source ab initio electronic structure program Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 556-565. DOI: 10.1002/Wcms.93  0.353
2011 Thanthiriwatte KS, Hohenstein EG, Burns LA, Sherrill CD. Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions. Journal of Chemical Theory and Computation. 7: 88-96. PMID 26606221 DOI: 10.1021/Ct100469B  0.387
2011 Marshall MS, Burns LA, Sherrill CD. Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases. The Journal of Chemical Physics. 135: 194102. PMID 22112061 DOI: 10.1063/1.3659142  0.405
2011 Burns LA, Vázquez-Mayagoitia A, Sumpter BG, Sherrill CD. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals. The Journal of Chemical Physics. 134: 084107. PMID 21361527 DOI: 10.1063/1.3545971  0.372
2010 Murdock D, Burns LA, Vaccaro PH. Vibrational specificity of proton-transfer dynamics in ground-state tropolone. Physical Chemistry Chemical Physics : Pccp. 12: 8285-99. PMID 20567783 DOI: 10.1039/C003140B  0.731
2010 Chatterjee C, Incarvito CD, Burns LA, Vaccaro PH. Electronic structure and proton transfer in ground-state hexafluoroacetylacetone. The Journal of Physical Chemistry. A. 114: 6630-40. PMID 20507165 DOI: 10.1021/Jp101224E  0.731
2010 Burns LA, Murdock D, Vaccaro PH. Double proton transfer in the X̃1A1 and Ã1B2 (π*π) states of the tropolone • HF complex Molecular Physics. 108: 1171-1190. DOI: 10.1080/00268971003689907  0.724
2010 Marshall MS, Sears JS, Burns LA, Brédas JL, Sherrill CD. An error and efficiency analysis of approximations to Møller-Plesset perturbation theory Journal of Chemical Theory and Computation. 6: 3681-3687. DOI: 10.1021/Ct100468F  0.369
2009 Murdock D, Burns LA, Vaccaro PH. Dissection of rovibronic structure by polarization-resolved two-color resonant four-wave mixing spectroscopy. The Journal of Physical Chemistry. A. 113: 13184-98. PMID 19670839 DOI: 10.1021/Jp903970D  0.685
2009 Burns LA, Murdock D, Vaccaro PH. An exploration of electronic structure and nuclear dynamics in tropolone: II. The A (1)B2 (pi* pi) excited state. The Journal of Chemical Physics. 130: 144304. PMID 19368442 DOI: 10.1063/1.3089722  0.75
2007 Murdock D, Burns LA, Vaccaro PH. Mode-specific tunneling dynamics in the ground electronic state of tropolone. The Journal of Chemical Physics. 127: 081101. PMID 17764221 DOI: 10.1063/1.2771142  0.721
2007 Broadbent SA, Burns LA, Chatterjee C, Vaccaro PH. Investigation of electronic structure and proton transfer in ground state acetylacetone Chemical Physics Letters. 434: 31-37. DOI: 10.1016/J.Cplett.2006.11.107  0.739
2006 Burns LA, Murdock D, Vaccaro PH. An exploration of electronic structure and nuclear dynamics in tropolone. I. The X 1A1 ground state. The Journal of Chemical Physics. 124: 204307. PMID 16774332 DOI: 10.1063/1.2200343  0.737
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