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6 results in Keywords: parameterization

Theoretical and Computational Chemistry

Multiscale Mechanochemical Modeling of Spiropyran-Merocyanine Isomerization in Linear PMMA Polymers

Sourabh Kumar, Baris Demir, Lucio Colombi Ciacchi, Tim Neudecker

Version 1 posted 03 July 2023

217

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Theoretical and Computational Chemistry

Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods

Ajay Khanna, Sapana Shedge, Tim Zuehlsdorff, Christine Isborn

Version 2 posted 01 July 2024

300

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Theoretical and Computational Chemistry

Improved Parameterization of Phosphatidylinositide Lipid Headgroups for the Martini 3 Coarse Grain Force Field

Luis Borges-Araújo, Paulo Souza, Fábio Fernandes, Manuel N. Melo

Version 2 posted 14 June 2021

1,353

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Materials Science

Density Functional Tight-Binding Model for Lithium-Silicon Alloys.

Ma. Belén Oviedo, Francisco Fernandez, Manuel Otero, Ezequiel Leiva, S. Alexis Paz

Version 1 posted 27 December 2022

209

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Theoretical and Computational Chemistry

Improving force field accuracy by training against condensed phase mixture properties

Simon Boothroyd, Owen Madin, David Mobley, Lee-Ping Wang, John Chodera, Michael Shirts

Version 3 posted 15 April 2022

787

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Beyond Tafel Analysis for Electrochemical CO2 Reduction

Kaitlin Rae M. Corpus, Justin C. Bui, Aditya M. Limaye, Lalit M. Pant, Karthish Manthiram, Adam Z. Weber, Alexis T. Bell

Version 1 posted 28 November 2022

1,179

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1

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