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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory.Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.Redox-linked conformational control of proton-coupled electron transfer: Y122 in the ribonucleotide reductase β2 subunit.Vibrational specificity of proton-transfer dynamics in ground-state tropolone.Electronic structure and proton transfer in ground-state hexafluoroacetylacetone.Dissection of rovibronic structure by polarization-resolved two-color resonant four-wave mixing spectroscopy.An exploration of electronic structure and nuclear dynamics in tropolone: II. The A (1)B2 (pi* pi) excited state.The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions.Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.Psi4: an open-source ab initio electronic structure programDensity-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionalsCounterion and Substrate Effects on Barrier Heights of the Hydrolytic Kinetic Resolution of Terminal Epoxides Catalyzed by Co(III)-salenLevels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energiesBuckyplates and Buckybowls: Examining the Effects of Curvature on π–π InteractionsAssessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded InteractionsBasis 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 databasesMode-specific tunneling dynamics in the ground electronic state of tropoloneAn exploration of electronic structure and nuclear dynamics in tropolone. I. The X̃A11 ground stateCrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelismEfficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theoryPsi4 1.4: Open-source software for high-throughput quantum chemistry
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description
hulumtuese
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researcher
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wetenschapper
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հետազոտող
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name
Lori A Burns
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Lori A Burns
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Lori A Burns
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Lori A Burns
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Lori A Burns
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type
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Lori A Burns
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Lori A Burns
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Lori A Burns
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Lori A Burns
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Lori A Burns
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prefLabel
Lori A Burns
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Lori A Burns
@en
Lori A Burns
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Lori A Burns
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Lori A Burns
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0000-0003-2852-5864