Search Results - "Sifain, Andrew E"

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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Discovering a Transferable Charge Assignment Model Using Machine Learning by Sifain, Andrew E, Lubbers, Nicholas, Nebgen, Benjamin T, Smith, Justin S, Lokhov, Andrey Y, Isayev, Olexandr, Roitberg, Adrian E, Barros, Kipton, Tretiak, Sergei

“…Partial atomic charge assignment is of immense practical value to force field parametrization, molecular docking, and cheminformatics. Machine learning has…”
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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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Optical Effects of Divalent Functionalization of Carbon Nanotubes by Gifford, Brendan J, He, Xiaowei, Kim, Mijin, Kwon, Hyejin, Saha, Avishek, Sifain, Andrew E, Wang, YuHuang, Htoon, Han, Kilina, Svetlana, Doorn, Stephen K, Tretiak, Sergei

“…Covalent functionalization of single-walled carbon nanotubes (SWCNTs) enables tuning of their optical properties through the generation of sp3-hybridized…”
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Correction Scheme for Comparison of Computed and Experimental Optical Transition Energies in Functionalized Single-Walled Carbon Nanotubes by Gifford, Brendan J, Sifain, Andrew E, Htoon, Han, Doorn, Stephen K, Kilina, Svetlana, Tretiak, Sergei

“…Covalent functionalization of single-walled carbon nanotubes (SWCNTs) introduces red-shifted emission features in the near-infrared spectral range due to…”
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Fewest Switches Surface Hopping in Liouville Space by Wang, Linjun, Sifain, Andrew E, Prezhdo, Oleg V

“…The novel approach to nonadiabatic quantum dynamics greatly increases the accuracy of the most popular semiclassical technique while maintaining its simplicity…”
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Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks by Nebgen, Benjamin, Lubbers, Nicholas, Smith, Justin S, Sifain, Andrew E, Lokhov, Andrey, Isayev, Olexandr, Roitberg, Adrian E, Barros, Kipton, Tretiak, Sergei

“…The ability to accurately and efficiently compute quantum-mechanical partial atomistic charges has many practical applications, such as calculations of IR…”
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On-the-Fly Nonadiabatic Dynamics Simulations of Single-Walled Carbon Nanotubes with Covalent Defects by Weight, Braden M., Sifain, Andrew E., Gifford, Brendan J., Htoon, Han, Tretiak, Sergei

“…Single-walled carbon nanotubes (SWCNTs) with covalent surface defects have been explored recently due to their promise for use in single-photon…”
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Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights by Weight, Braden M, Sifain, Andrew E, Gifford, Brendan J, Kilin, Dmitri, Kilina, Svetlana, Tretiak, Sergei

“…Covalent functionalization of single-walled carbon nanotubes (SWCNTs) with organic molecules results in red-shifted emissive states associated with sp3-defects…”
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Predicting phosphorescence energies and inferring wavefunction localization with machine learning by Sifain, Andrew E, Lystrom, Levi, Messerly, Richard A, Smith, Justin S, Nebgen, Benjamin, Barros, Kipton, Tretiak, Sergei, Lubbers, Nicholas, Gifford, Brendan J

“…Phosphorescence is commonly utilized for applications including light-emitting diodes and photovoltaics. Machine learning (ML) approaches trained on ab initio…”
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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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Machine learning transition temperatures from 2D structure by Sifain, Andrew E., Rice, Betsy M., Yalkowsky, Samuel H., Barnes, Brian C.

“…A priori knowledge of physicochemical properties such as melting and boiling could expedite materials discovery. However, theoretical modeling from first…”
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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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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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Photoexcitation and Nonradiative Relaxation in Molecular Systems: Methodology, Optical Properties, and Dynamics by Sifain, Andrew E

“…Computational modeling of photoexcited molecules provides a fundamental understanding of processes such as photodissociation, photoisomerization, and charge…”
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Toward Witnessing Molecular Exciton Entanglement from Spectroscopy by Sifain, Andrew E, Fassioli, Francesca, Scholes, Gregory D

“…Entanglement is a defining feature of quantum mechanics that can be a resource in engineered and natural systems, but measuring entanglement in experiment…”
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Polariton Enhanced Free Charge Carrier Generation in Donor-Acceptor Cavity Systems by a Second-Hybridization Mechanism by Wu, Weijun, Sifain, Andrew E, Delpo, Courtney A, Scholes, Gregory D

“…J. Chem. Phys. 157, 161102 (2022) Cavity quantum electrodynamics has been studied as a potential approach to modify free charge carrier generation in…”
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