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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

315

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2

Citations

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

180

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Catalysis

Working Paper

Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl-Alkenes Catalyzed by Laboratory Evolved P450s

Jordi Soler, Sebastian Gergel, Stephan Hammer, Marc Garcia-Borràs

Version 1 posted 25 January 2024

251

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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

144

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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

339

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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

326

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Nanoscience

Working Paper

Probing Wrapping Dynamics of Spherical Nanoparticles by 3D Vesicles Using Force-based Simulations

Didarul Redwan, Ke Du, Xin Yong

Version 1 posted 28 November 2023

157

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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

860

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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

3,126

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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

627

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3

Citations

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13 results in Computational modeling in Keywords: Computational modeling

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

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

Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl-Alkenes Catalyzed by Laboratory Evolved P450s

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

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

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

Probing Wrapping Dynamics of Spherical Nanoparticles by 3D Vesicles Using Force-based Simulations

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

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

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

13 results in Keywords: Computational modeling