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Jan-Niklas Boyn
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Reversible switching of organic diradical character via iron-based spin-crossover
A Kawamura, J Xie, JN Boyn, KA Jesse, AJ McNeece, EA Hill, KA Collins, ...
Journal of the American Chemical Society 142 (41), 17670-17680, 2020
372020
Resolving correlated states of benzyne with an error-mitigated contracted quantum eigensolver
SE Smart, JN Boyn, DA Mazziotti
Physical Review A 105 (2), 022405, 2022
322022
Intrinsic glassy-metallic transport in an amorphous coordination polymer
J Xie, S Ewing, JN Boyn, AS Filatov, B Cheng, T Ma, GL Grocke, N Zhao, ...
Nature 611 (7936), 479-484, 2022
302022
Redox, transmetalation, and stacking properties of tetrathiafulvalene-2, 3, 6, 7-tetrathiolate bridged tin, nickel, and palladium compounds
J Xie, JN Boyn, AS Filatov, AJ McNeece, DA Mazziotti, JS Anderson
Chemical Science 11 (4), 1066-1078, 2020
272020
Entangled electrons drive a non-superexchange mechanism in a cobalt quinoid dimer complex
JN Boyn, J Xie, JS Anderson, DA Mazziotti
The Journal of Physical Chemistry Letters 11 (12), 4584-4590, 2020
262020
Quantum-classical hybrid algorithm for the simulation of all-electron correlation
JN Boyn, AO Lykhin, SE Smart, L Gagliardi, DA Mazziotti
The Journal of Chemical Physics 155 (24), 2021
232021
Accurate singlet–triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation
JN Boyn, DA Mazziotti
The Journal of Chemical Physics 154 (13), 2021
232021
Generation and Aerobic Oxidative Catalysis of a Cu (II) Superoxo Complex Supported by a Redox-Active Ligand
ME Czaikowski, AJ McNeece, JN Boyn, KA Jesse, SW Anferov, AS Filatov, ...
Journal of the American Chemical Society 144 (34), 15569-15580, 2022
192022
Bright, modular, and switchable near-infrared II emission from compact tetrathiafulvalene-based diradicaloid complexes
LE McNamara, JN Boyn, C Melnychuk, SW Anferov, DA Mazziotti, ...
Journal of the American Chemical Society 144 (36), 16447-16455, 2022
162022
Density functional theory transformed into a one-electron reduced-density-matrix functional theory for the capture of static correlation
D Gibney, JN Boyn, DA Mazziotti
The Journal of Physical Chemistry Letters 13 (6), 1382-1388, 2022
152022
Toward a resolution of the static correlation problem in density functional theory from semidefinite programming
D Gibney, JN Boyn, DA Mazziotti
The Journal of Physical Chemistry Letters 12 (1), 385-391, 2020
152020
Comparison of density-matrix corrections to density functional theory
D Gibney, JN Boyn, DA Mazziotti
Journal of Chemical Theory and Computation 18 (11), 6600-6607, 2022
102022
Interplay of Electronic and Geometric Structure Tunes Organic Biradical Character in Bimetallic Tetrathiafulvalene Tetrathiolate Complexes
JN Boyn, LE McNamara, JS Anderson, DA Mazziotti
The Journal of Physical Chemistry A 126 (21), 3329-3337, 2022
72022
Universal generalization of density functional theory for static correlation
D Gibney, JN Boyn, DA Mazziotti
Physical Review Letters 131 (24), 243003, 2023
62023
Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations
JN Boyn, EA Carter
Journal of the American Chemical Society 145 (37), 20462-20472, 2023
42023
Sparse non-orthogonal wave function expansions from the extension of the generalized Pauli constraints to the two-electron reduced density matrix
JN Boyn, DA Mazziotti
The Journal of Chemical Physics 150 (14), 2019
42019
Elucidating the molecular orbital dependence of the total electronic energy in multireference problems
JN Boyn, DA Mazziotti
The Journal of Chemical Physics 156 (19), 2022
32022
Elucidating non-radiative decay in near-infrared lumiphores: Leveraging new design principles to develop a telecom band organic dye laser
LE McNamara, C Melnychuk, JN Boyn, SW Anferov, DA Mazziotti, ...
Chem, 2024
12024
Selective Cobalt-Mediated Formation of Hydrogen Peroxide from Water under Mild Conditions via Ligand Redox Non-Innocence
SW Anferov, JN Boyn, DA Mazziotti, JS Anderson
Journal of the American Chemical Society 146 (9), 5855-5863, 2024
12024
Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations
JN Boyn, EA Carter
The Journal of Physical Chemistry B 127 (50), 10824-10832, 2023
12023
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