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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

1,084

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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

217

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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

353

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Physical Chemistry

Working Paper

Applying Marcus Theory to Describe Photoluminescent Intermittency and Temperature Dependent Emission in CdTe Nanoplatelets

Xuanheng Tan, Tasnim Ahmed, Linus Murphy, Belle Coffey, Justin Caram

Version 1 posted 24 July 2024

138

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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

213

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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

314

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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

749

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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

1,100

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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

751

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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

443

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Refine Search

10 results in kinetic monte carlo in Keywords: kinetic monte carlo

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

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

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

Applying Marcus Theory to Describe Photoluminescent Intermittency and Temperature Dependent Emission in CdTe Nanoplatelets

Predicting ion diffusion from the shape of potential energy landscapes

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

Machine Learning Dynamic Correlation in Chemical Kinetics

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

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

10 results in Keywords: kinetic monte carlo