Search Results - "Nelson, Tammie R."

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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Unhappy vertices in artificial spin ice: new degeneracies from vertex frustration by Morrison, Muir J, Nelson, Tammie R, Nisoli, Cristiano

“…In 1935, Pauling estimated the residual entropy of water ice with remarkable accuracy by considering the degeneracy of the ice rule solely at the vertex level…”
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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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Coherent exciton-vibrational dynamics and energy transfer in conjugated organics by Nelson, Tammie R., Ondarse-Alvarez, Dianelys, Oldani, Nicolas, Rodriguez-Hernandez, Beatriz, Alfonso-Hernandez, Laura, Galindo, Johan F., Kleiman, Valeria D., Fernandez-Alberti, Sebastian, Roitberg, Adrian E., Tretiak, Sergei

“…Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding…”
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Correlating Mechanical Sensitivity with Spin Transition in the Explosive Spin Crossover Complex [Fe(Htrz) 3 ] n [ClO 4 ] 2 n by Nguyen, Thuy-Ai D, Veauthier, Jacqueline M, Angles-Tamayo, Gary F, Chavez, David E, Lapsheva, Ekaterina, Myers, Thomas W, Nelson, Tammie R, Schelter, Eric J

“…Spin crossover complexes are known to undergo bond length, volume, and enthalpy changes during spin transition. In an explosive spin crossover complex, these…”
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Extremely Long Nonradiative Relaxation of Photoexcited Graphane Is Greatly Accelerated by Oxidation: Time-Domain Ab Initio Study by Nelson, Tammie R, Prezhdo, Oleg V

“…Graphane and its derivatives are stable and extremely thin, wide band gap semiconductors that promise to replace conventional semiconductors in electronics,…”
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Correlating Mechanical Sensitivity with Spin Transition in the Explosive Spin Crossover Complex [Fe(Htrz)3] n [ClO4]2n by Nguyen, Thuy-Ai D, Veauthier, Jacqueline M, Angles-Tamayo, Gary F, Chavez, David E, Lapsheva, Ekaterina, Myers, Thomas W, Nelson, Tammie R, Schelter, Eric J

“…Spin crossover complexes are known to undergo bond length, volume, and enthalpy changes during spin transition. In an explosive spin crossover complex, these…”
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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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NEXMD Modeling of Photoisomerization Dynamics of 4‑Styrylquinoline by Sifain, Andrew E, Gifford, Brendan J, Gao, David W, Lystrom, Levi, Nelson, Tammie R, Tretiak, Sergei

“…Isomerization of molecular systems is ubiquitous in chemistry and biology, and is also important for many applications. Atomistic simulations can help…”
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Modeling excited-state molecular dynamics beyond the Born-Oppenheimer regime by Nelson, Tammie R, Fernandez-Alberti, Sebastian, Tretiak, Sergei

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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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Vibrational Energy Transfer between Carbon Nanotubes and Liquid Water: A Molecular Dynamics Study by Nelson, Tammie R, Chaban, Vitaly V, Kalugin, Oleg N, Prezhdo, Oleg V

“…The rates and magnitudes of vibrational energy transfer between single-wall carbon nanotubes (CNTs) and water are investigated by classical molecular dynamics…”
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Vibrational Energy Transfer between Carbon Nanotubes and Nonaqueous Solvents: A Molecular Dynamics Study by Nelson, Tammie R, Chaban, Vitaly V, Prezhdo, Victor V, Prezhdo, Oleg V

“…We report molecular dynamics (MD) simulation of energy exchange between single-walled carbon nanotubes (CNTs) and two aprotic solvents, acetonitrile and…”
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Nonadiabatic Excited State Molecular Dynamics: Perspectives for a Robust Future by Nelson, Tammie R

“…The simulation of nonadiabatic molecular dynamics is an indispensable tool for understanding complex ultrafast photoinduced processes such as charge and energy…”
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Nonadiabatic Excited State Molecular Dynamics: Perspectives for a Robust Future by Nelson, Tammie R

“…The simulation of nonadiabatic molecular dynamics is an indispensable tool for understanding complex ultrafast photoinduced processes such as charge and energy…”
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Unhappy Vertices in Artificial Spin Ice: Degeneracy from Vertex-Frustration by Morrison, Muir J, Nelson, Tammie R, Nisoli, Cristiano

“…New Journal of Physics 15 (4), 045009 (2014) http://iopscience.iop.org/1367-2630/15/4/045009 In 1935, Pauling estimated the residual entropy of water ice with…”
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