Boyn JN - Search Results

1

Reversible Switching of Organic Diradical Character via Iron-Based Spin-Crossover.

Kawamura A, Xie J, Boyn JN, Jesse KA, McNeece AJ, Hill EA, Collins KA, Valdez-Moreira JA, Filatov AS, Kurutz JW, Mazziotti DA, Anderson JS. Kawamura A, et al. Among authors: boyn jn. J Am Chem Soc. 2020 Oct 14;142(41):17670-17680. doi: 10.1021/jacs.0c08307. Epub 2020 Oct 2. J Am Chem Soc. 2020. PMID: 32948091

2

Sparse non-orthogonal wave function expansions from the extension of the generalized Pauli constraints to the two-electron reduced density matrix.

Boyn JN, Mazziotti DA. Boyn JN, et al. J Chem Phys. 2019 Apr 14;150(14):144102. doi: 10.1063/1.5085056. J Chem Phys. 2019. PMID: 30981248

3

Entangled Electrons Drive a Non-superexchange Mechanism in a Cobalt Quinoid Dimer Complex.

Boyn JN, Xie J, Anderson JS, Mazziotti DA. Boyn JN, et al. J Phys Chem Lett. 2020 Jun 18;11(12):4584-4590. doi: 10.1021/acs.jpclett.0c01248. Epub 2020 May 29. J Phys Chem Lett. 2020. PMID: 32468819

4

Toward a Resolution of the Static Correlation Problem in Density Functional Theory from Semidefinite Programming.

Gibney D, Boyn JN, Mazziotti DA. Gibney D, et al. Among authors: boyn jn. J Phys Chem Lett. 2021 Jan 14;12(1):385-391. doi: 10.1021/acs.jpclett.0c03371. Epub 2020 Dec 24. J Phys Chem Lett. 2021. PMID: 33356286

5

Accurate singlet-triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation.

Boyn JN, Mazziotti DA. Boyn JN, et al. J Chem Phys. 2021 Apr 7;154(13):134103. doi: 10.1063/5.0045007. J Chem Phys. 2021. PMID: 33832273

6

Redox, transmetalation, and stacking properties of tetrathiafulvalene-2,3,6,7-tetrathiolate bridged tin, nickel, and palladium compounds.

Xie J, Boyn JN, Filatov AS, McNeece AJ, Mazziotti DA, Anderson JS. Xie J, et al. Among authors: boyn jn. Chem Sci. 2019 Dec 4;11(4):1066-1078. doi: 10.1039/c9sc04381k. Chem Sci. 2019. PMID: 34084362 Free PMC article.

7

Quantum-classical hybrid algorithm for the simulation of all-electron correlation.

Boyn JN, Lykhin AO, Smart SE, Gagliardi L, Mazziotti DA. Boyn JN, et al. J Chem Phys. 2021 Dec 28;155(24):244106. doi: 10.1063/5.0074842. J Chem Phys. 2021. PMID: 34972365

8

Density Functional Theory Transformed into a One-Electron Reduced-Density-Matrix Functional Theory for the Capture of Static Correlation.

Gibney D, Boyn JN, Mazziotti DA. Gibney D, et al. Among authors: boyn jn. J Phys Chem Lett. 2022 Feb 17;13(6):1382-1388. doi: 10.1021/acs.jpclett.2c00083. Epub 2022 Feb 3. J Phys Chem Lett. 2022. PMID: 35113577

9

Elucidating the molecular orbital dependence of the total electronic energy in multireference problems.

Boyn JN, Mazziotti DA. Boyn JN, et al. J Chem Phys. 2022 May 21;156(19):194104. doi: 10.1063/5.0090342. J Chem Phys. 2022. PMID: 35597644

10

Interplay of Electronic and Geometric Structure Tunes Organic Biradical Character in Bimetallic Tetrathiafulvalene Tetrathiolate Complexes.

Boyn JN, McNamara LE, Anderson JS, Mazziotti DA. Boyn JN, et al. J Phys Chem A. 2022 Jun 2;126(21):3329-3337. doi: 10.1021/acs.jpca.2c01773. Epub 2022 May 23. J Phys Chem A. 2022. PMID: 35604797

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