Search Results - "Zelovich, Tamar"

Deep Eutectic Solvents: A Review of Fundamentals and Applications by Hansen, Benworth B, Spittle, Stephanie, Chen, Brian, Poe, Derrick, Zhang, Yong, Klein, Jeffrey M, Horton, Alexandre, Adhikari, Laxmi, Zelovich, Tamar, Doherty, Brian W, Gurkan, Burcu, Maginn, Edward J, Ragauskas, Arthur, Dadmun, Mark, Zawodzinski, Thomas A, Baker, Gary A, Tuckerman, Mark E, Savinell, Robert F, Sangoro, Joshua R

“…Deep eutectic solvents (DESs) are an emerging class of mixtures characterized by significant depressions in melting points compared to those of the neat…”
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OH− and H3O+ Diffusion in Model AEMs and PEMs at Low Hydration: Insights from Ab Initio Molecular Dynamics by Zelovich, Tamar, Tuckerman, Mark E.

“…Fuel cell-based anion-exchange membranes (AEMs) and proton exchange membranes (PEMs) are considered to have great potential as cost-effective, clean energy…”
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State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions by Zelovich, Tamar, Kronik, Leeor, Hod, Oded

“…We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is…”
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Molecule–Lead Coupling at Molecular Junctions: Relation between the Real- and State-Space Perspectives by Zelovich, Tamar, Kronik, Leeor, Hod, Oded

“…We present insights into the lead–molecule coupling scheme in molecular electronics junctions. Using a “site-to-state” transformation that provides direct…”
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Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Nonorthogonal Basis-Set Representation by Zelovich, Tamar, Kronik, Leeor, Hod, Oded

“…A nonorthogonal localized basis-set implementation of the driven Liouville von Neumann (DLvN) approach is presented. The method is based on…”
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Water Layering Affects Hydroxide Diffusion in Functionalized Nanoconfined Environments by Zelovich, Tamar, Tuckerman, Mark E

“…In functionalized nanoconfined environments of the type employed in the study of anion exchange membranes (AEMs), a unique set of water layers forms as a…”
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Functional groups in anion exchange membranes: Insights from Ab initio molecular dynamics by Zelovich, Tamar, Dekel, Dario R., Tuckerman, Mark E.

“…Fuel cell deployable anion exchange membranes (AEMs) constitute some of the cleanest and most affordable electrochemical devices. Elucidation of key design…”
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A Green’s Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy Levels by Zelovich, Tamar, Hansen, Thorsten, Tuckerman, Mark E.

“…Upon adsorption of a molecule onto a surface, the molecular energy levels (MELs) broaden and change their alignment. This phenomenon directly affects electron…”
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Controlling Hydronium Diffusivity in Model Proton Exchange Membranes by Zelovich, Tamar, Tuckerman, Mark E

“…Fuel-cell-based proton exchange membranes (PEMs) show great potential as cost-effective and clean energy conversion devices. In our recent work, we found that…”
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OH - and H 3 O + Diffusion in Model AEMs and PEMs at Low Hydration: Insights from Ab Initio Molecular Dynamics by Zelovich, Tamar, Tuckerman, Mark E

“…Fuel cell-based anion-exchange membranes (AEMs) and proton exchange membranes (PEMs) are considered to have great potential as cost-effective, clean energy…”
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Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes by Zelovich, Tamar, Long, Zhuoran, Hickner, Michael, Paddison, Stephen J, Bae, Chulsung, Tuckerman, Mark E

“…The development of reliable, cost-effective polymer architectures for use as anion exchange membranes (AEMs) is an important challenge facing emerging…”
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Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes by Zelovich, Tamar, Dekel, Dario R., Tuckerman, Mark E.

“…Nanoconfined anion exchange membranes (AEMs) play a vital role in emerging electrochemical technologies. The ability to control dominant hydroxide diffusion…”
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Hydroxide Ion Diffusion in Anion-Exchange Membranes at Low Hydration: Insights from Ab Initio Molecular Dynamics by Zelovich, Tamar, Vogt-Maranto, Leslie, Hickner, Michael A, Paddison, Stephen J, Bae, Chulsung, Dekel, Dario R, Tuckerman, Mark E

“…Operation of anion-exchange membrane (AEM) fuel cells (AEMFCs) results in gradients in the cell that can lead to low-hydration conditions within the cell. It…”
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Non-Monotonic Temperature Dependence of Hydroxide Ion Diffusion in Anion Exchange Membranes by Zelovich, Tamar, Vogt-Maranto, Leslie, Simari, Cataldo, Nicotera, Isabella, Hickner, Michael A, Paddison, Stephen J, Bae, Chulsung, Dekel, Dario R, Tuckerman, Mark E

“…Recent studies suggest that operating anion exchange membrane (AEM) fuel cells at high temperatures has enormous technological potential. However, obtaining a…”
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Driven Liouville von Neumann Equation in Lindblad Form by Hod, Oded, Rodríguez-Rosario, César A, Zelovich, Tamar, Frauenheim, Thomas

“…The Driven Liouville von Neumann approach [J. Chem. Theory Comput. 2014, 10, 2927–2941] is a computationally efficient simulation method for modeling electron…”
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Relativistic coupled cluster calculation of Mössbauer isomer shifts of iodine compounds by Zelovich, Tamar, Borschevsky, Anastasia, Eliav, Ephraim, Kaldor, Uzi

“…Mössbauer isomer shifts of 129 I and 127 I in the ICl, IBr and I 2 molecules are studied. Filatov's formulation is used, based on calculating the electronic…”
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Deep Eutectic Solvents: A Review of Fundamentals and Applications by Hansen, Benworth B., Spittle, Stephanie, Chen, Brian, Poe, Derrick, Zhang, Yong, Klein, Jeffrey M., Horton, Alexandre, Adhikari, Laxmi, Zelovich, Tamar, Doherty, Brian W., Gurkan, Burcu, Maginn, Edward J., Ragauskas, Arthur, Dadmun, Mark, Zawodzinski, Thomas A., Baker, Gary A., Tuckerman, Mark E., Savinell, Robert F., Sangoro, Joshua R.

“…Deep eutectic solvents (DESs) are an emerging class of mixtures characterized by significant depressions in melting points compared to those of the neat…”
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Precision of calculated static polarizabilities: Ga, In and Tl atoms by Borschevsky, Anastasia, Zelovich, Tamar, Eliav, Ephraim, Kaldor, Uzi

“…The polarizabilities of Ga, In and Tl are calculated with high precision. The In and Tl values fall within experimental error bars, with precision four times…”
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The Driven Liouville von Neumann Equation in Lindblad Form by Hod, Oded, Rodríguez-Rosario, César A, Zelovich, Tamar, Frauenheim, Thomas

“…J. Phys. Chem. A 120, 3278-3285 (2016) The Driven Liouville von Neumann approach [J. Chem. Theory Comput. 10, 2927-2941 (2014)] is a computationally efficient…”
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A State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions by Zelovich, Tamar, Kronik, Leeor, Hod, Oded

“…J. Chem. Theory Comput. 10, 2927-2941 (2014) We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a…”
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