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Physical Chemistry

Working Paper

On the inadequacy of Stern-Volmer and FRET in describing quenching in binary donor-acceptor solutions

Xuanheng Tan, Justin Caram

Version 1 posted 28 February 2023

266

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Theoretical and Computational Chemistry

Working Paper

Beyond Boltzmann: thermalization of cluster catalyst ensembles can extend beyond reaction timescales

Patricia Poths, Santiago Vargas, Philippe Sautet, Anastassia Alexandrova

Version 1 posted 14 November 2023

165

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Materials Chemistry

Working Paper

Predicting ion diffusion from the shape of potential energy landscapes

Hannes Gustafsson, Melania Kozdra, Berend Smit, Senja Barthel, Amber Mace

Version 1 posted 18 October 2023

189

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Dynamic Correlation in Chemical Kinetics

Changhae Andrew Kim, Nathan D. Ricke, Troy Van Voorhis

Version 2 posted 06 August 2021

678

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Materials Science

Working Paper

Area-Selective Deposition of Ruthenium by Area-Dependent Surface Diffusion

Fabio Grillo, Job Soethoudt, Esteban A. Marques, Lilian de Martin, Kaat Van Dongen, J. Ruud van Ommen, Annelies Delabie

Version 3 posted 18 September 2020

1,053

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Theoretical and Computational Chemistry

Working Paper

Computer Aided Recipe Design: Optimization of Polydisperse Chemical Mixtures using Molecular Descriptors

Anja Massolle, Jakob Schneider, Jan Meyer, Christoph Loschen

Version 2 posted 03 November 2023

256

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Materials Science

Working Paper

kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo

Zeyu Deng, Tara P. Mishra, Weihang Xie, Daanyal Ahmed Saeed, Gopalakrishnan Sai Gautam, Pieremanuele Canepa

Version 1 posted 21 December 2022

815

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Energy

Working Paper

Towards a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries

Evan Walter Clark Spotte-Smith, Ronald L Kam, Daniel Barter, Xiaowei Xie, Tingzheng Hou, Shyam Dwaraknath, Samuel M Blau, Kristin Aslaug Persson

Version 3 posted 16 March 2022

689

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Catalysis

Working Paper

Computational Investigation of the Role of Active Site Heterogeneity for a Supported Organovanadium(III) Hydrogenation Catalyst

Prajay Patel, Robert Wells, David Kaphan, Massimiliano Delferro, Rex T. Skodje, Cong Liu

Version 2 posted 11 February 2021

404

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Refine Search

9 results in kinetic Monte Carlo in Keywords: kinetic Monte Carlo

On the inadequacy of Stern-Volmer and FRET in describing quenching in binary donor-acceptor solutions

Beyond Boltzmann: thermalization of cluster catalyst ensembles can extend beyond reaction timescales

Predicting ion diffusion from the shape of potential energy landscapes

Machine Learning Dynamic Correlation in Chemical Kinetics

Area-Selective Deposition of Ruthenium by Area-Dependent Surface Diffusion

Computer Aided Recipe Design: Optimization of Polydisperse Chemical Mixtures using Molecular Descriptors

kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo

Towards a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries

Computational Investigation of the Role of Active Site Heterogeneity for a Supported Organovanadium(III) Hydrogenation Catalyst

9 results in Keywords: kinetic Monte Carlo