Search Results - "Bjorgaard, Josiah A."

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials by Nelson, Tammie R, White, Alexander J, Bjorgaard, Josiah A, Sifain, Andrew E, Zhang, Yu, Nebgen, Benjamin, Fernandez-Alberti, Sebastian, Mozyrsky, Dmitry, Roitberg, Adrian E, Tretiak, Sergei

“…Optically active molecular materials, such as organic conjugated polymers and biological systems, are characterized by strong coupling between electronic and…”
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NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations by Malone, Walter, Nebgen, Benjamin, White, Alexander, Zhang, Yu, Song, Huajing, Bjorgaard, Josiah A, Sifain, Andrew E, Rodriguez-Hernandez, Beatriz, Freixas, Victor M, Fernandez-Alberti, Sebastian, Roitberg, Adrian E, Nelson, Tammie R, Tretiak, Sergei

“…We present a versatile new code released for open community use, the nonadiabatic excited state molecular dynamics (NEXMD) package. This software aims to…”
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Simulations of Exciton Diffusion and Trapping in Semicrystalline Morphologies of Poly(3-hexylthiophene) by Bjorgaard, Josiah A, Köse, Muhammet E

“…A multiscale simulation method for exciton diffusion in semicrystalline morphologies of conjugated polymers is described. Simulated exciton migration in single…”
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Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes by Myers, Thomas W, Bjorgaard, Josiah A, Brown, Kathryn E, Chavez, David E, Hanson, Susan K, Scharff, R. Jason, Tretiak, Sergei, Veauthier, Jacqueline M

“…The synthesis and characterization of air stable Fe­(II) coordination complexes with tetrazine and triazolo-tetrazine ligands and perchlorate counteranions…”
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Photoexcited Nonadiabatic Dynamics of Solvated Push–Pull π‑Conjugated Oligomers with the NEXMD Software by Sifain, Andrew E., Bjorgaard, Josiah A., Nelson, Tammie R., Nebgen, Benjamin T., White, Alexander J., Gifford, Brendan J., Gao, David W., Prezhdo, Oleg V., Fernandez-Alberti, Sebastian, Roitberg, Adrian E., Tretiak, Sergei

“…Solvation can be modeled implicitly by embedding the solute in a dielectric cavity. This approach models the induced surface charge density at the…”
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Photoactive High Explosives: Linear and Nonlinear Photochemistry of Petrin Tetrazine Chloride by Greenfield, Margo T, McGrane, Shawn D, Bolme, Cindy A, Bjorgaard, Josiah A, Nelson, Tammie R, Tretiak, Sergei, Scharff, R. Jason

“…Pentaerythritol tetranitrate (PETN), a high explosive, initiates with traditional shock and thermal mechanisms. In this study, the tetrazine-substituted…”
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Two-Photon Absorption in Conjugated Energetic Molecules by Bjorgaard, Josiah A, Sifain, Andrew E, Nelson, Tammie, Myers, Thomas W, Veauthier, Jacqueline M, Chavez, David E, Scharff, R. Jason, Tretiak, Sergei

“…Time-dependent density functional theory (TD-DFT) was used to investigate the relationship between molecular structure and the one- and two-photon absorption…”
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Theoretical Study of Torsional Disorder in Poly(3-alkylthiophene) Single Chains: Intramolecular Charge-Transfer Character and Implications for Photovoltaic Properties by Bjorgaard, Josiah A, Köse, Muhammet E

“…The role of polymer chain morphology on the optoelectronic properties of polythiophenes is an ongoing investigation with the promise of improving organic…”
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Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study by Sifain, Andrew E, Bjorgaard, Josiah A, Myers, Thomas W, Veauthier, Jackie M, Chavez, David E, Prezhdo, Oleg V, Scharff, R. Jason, Tretiak, Sergei

“…Time-dependent density functional theory was used to investigate optical absorption of novel Fe­(II) coordination complexes with tetrazine ligands. These…”
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Extended Lagrangian Excited State Molecular Dynamics by Bjorgaard, J. A, Sheppard, D, Tretiak, S, Niklasson, A. M. N

“…An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation…”
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Energetic Chromophores: Tuning Charge Transfer in Explosive Fe(II) Tetrazine Complexes by Myers, Thomas W., Bjorgaard, Josiah A., Brown, Kathryn E., Chavez, David E., Hanson, Susan K., Scharff, R. Jason, Tretiak, Sergei, Veauthier, Jacqueline M.

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