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Materials Science

Working Paper

Removal of Water-Soluble Inorganic Arsenicals with Phosphorene Oxide Nanoadsorbents: A First-Principles Study

Diego Cortes-Arriagada, Kerry Wrighton-Araneda

Version 2 posted 22 April 2021

307

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Physical Chemistry

Working Paper

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Kerry Wrighton-Araneda, Daniela E. Ortega, Diego Cortes-Arriagada

Version 1 posted 11 June 2021

319

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Catalysis

Working Paper

Reversing the enantioselectivity of enzymatic carbene N–H insertion through mechanism-guided protein engineering

Carla Calvó-Tusell, Zhen Liu, Kai Chen, Frances H. Arnold, Marc Garcia-Borràs

Version 1 posted 18 August 2022

615

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3

Citations

Energy

Working Paper

Three Dimensional Physical Modeling of the Wet Manufacturing Process of Solid State Battery Electrodes

Mohammed Alabdali, Franco Zanotto, Marc Duquesnoy, Virginie Viallet, Vincent Seznec, Alejandro A. Franco

Version 1 posted 28 June 2022

453

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Catalysis

Working Paper

A Hybrid Machine-Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation

Eike Caldeweyher, Masha Elkin, Golsa Gheibi, Magnus Johansson, Christian Sköld, Per-Ola Norrby, John Hartwig

Version 2 posted 11 July 2023

3,031

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Theoretical and Computational Chemistry

Working Paper

Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

Wei-Tse Hsu, Dominique Ramirez, Tarek Sammakia, Zhongping Tan, Michael Shirts

Version 3 posted 02 March 2022

504

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Energy

Working Paper

Experimental and Computational Analysis of Slurry-Based Manufacturing of Solid-State Battery Composite Cathode

Mohammed Alabdali, Franco Zanotto, Benoit Notredame, Virginie Viallet, Vincent Seznec, Alejandro A. Franco

Version 1 posted 23 July 2024

168

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Energy

Working Paper

Carbon-Binder-Domain porosity extraction through lithium-ion battery electrode impedance data

Sergio Pinilla, Franco Zanotto, Diana Zapata-Dominguez, Tomas Garcia, Alejandro A. Franco

Version 1 posted 24 July 2024

149

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Theoretical and Computational Chemistry

Working Paper

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

Nikolay V. Tkachenko, Yuto Yabuuchi, Kurtis M. Carsch, Hiroyasu Furukawa, Jeffrey R. Long, Martin Head-Gordon

Version 1 posted 20 June 2024

210

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Materials Chemistry

Working Paper

Experimental and Theoretical Insights on Gas Trapping in MOFs: A Case Study with Noble Gases and MFU-4 Type MOFs

Hana Bunzen, Beliz Sertcan Gökmen, Andreas Kalytta-Mewes, Maciej Grzywa, Jakub Wojciechowski, Jürg Hutter, Anna-Sophia Hehn, Dirk Volkmer

Version 1 posted 24 September 2024

11

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12 results in Computational modeling in Keywords: Computational modeling

Removal of Water-Soluble Inorganic Arsenicals with Phosphorene Oxide Nanoadsorbents: A First-Principles Study

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Reversing the enantioselectivity of enzymatic carbene N–H insertion through mechanism-guided protein engineering

Three Dimensional Physical Modeling of the Wet Manufacturing Process of Solid State Battery Electrodes

A Hybrid Machine-Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation

Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

Experimental and Computational Analysis of Slurry-Based Manufacturing of Solid-State Battery Composite Cathode

Carbon-Binder-Domain porosity extraction through lithium-ion battery electrode impedance data

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

Experimental and Theoretical Insights on Gas Trapping in MOFs: A Case Study with Noble Gases and MFU-4 Type MOFs

12 results in Keywords: Computational modeling