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Catalysis

Working Paper

Designing Electrocatalytic Mediators and Understanding Site-selectivity for C(sp3)-H Activation Using First-Principles Calculations

Mayank Tanwar, Yu Kawamata, Phil S. Baran, Matthew Neurock

Version 1 posted 10 December 2024

592

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Catalysis

Working Paper

Size-dependent effects of Ge addition on the coking and sintering tendency of PtnGex/alumina (n=4,7,11) model catalysts

Guangjing Li, Shawn Chiu, Harry Morgan, Autumn Fuchs, Avital Isakov, Patricia Poths, Zisheng Zhang, Anastassia Alexandrova, Scott Anderson

Version 1 posted 16 December 2024

40

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Catalysis

Working Paper

Methylaluminoxane Reactivities and Anionic Structures: From Small Oligomers to Large Sheets

Xiaotong Mao, Munmun Bharti, Scott Collins, Mikko Linnolahti

Version 1 posted 21 November 2024

87

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Catalysis

Working Paper

Influence of coverage dependence on the thermophysical properties of adsorbates and its impact on microkinetic models

Jongyoon Bae, Bjarne Kreitz, Andrew Peterson, Claude Franklin Goldsmith

Version 1 posted 21 November 2024

136

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Analytical Chemistry

Working Paper

Transfer of highly hydrophilic ions between immiscible liquids at the three-phase junction using a squaramide-based ion pair receptor

Julia Maciejewska-Komorowska, Karolina Peret, Adam Kubas, Marta Zaleskaya-Hernik, Jan Romański, Marcin Karbarz, Łukasz Górski, Martin Jönsson-Niedziółka

Version 1 posted 29 November 2024

45

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Theoretical and Computational Chemistry

Working Paper

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

Oleg Gromov

Version 1 posted 06 December 2024

127

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Materials Science

Working Paper

Tin Oxynitride-based Ferroelectric Semiconductors for Solar Energy Conversion Applications

Steven Hartman, Arashdeep Thind, Rohan Mishra

Version 1 posted 20 July 2020

544

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Theoretical and Computational Chemistry

Working Paper

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

Anika Schulz, Christoph R. Jacob

Version 1 posted 22 August 2019

621

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Theoretical and Computational Chemistry

Working Paper

DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2

ali abbaspour tamijani, Joseph W. Bennett, Diamond T. Jones, Natalia Cartagena-Gonzalez, Zachary R. Jones, Elizabeth D. Laudadio, Robert Hamers, Juan A. Santana, Sara E. Mason

Version 1 posted 06 September 2019

1,054

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3

Citations

Organometallic Chemistry

Working Paper

Catalyst Design in C–H Activation: A Case Study in the Use of Binding Free Energies to Rationalise Intramolecular Directing Group Selectivity in Iridium Catalysis

William Kerr, Gary J. Knox, Marc Reid, Tell Tuttle

Version 2 posted 21 January 2021

477

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602 results in DFT, density functional theory in Keywords: DFT, density functional theory

Designing Electrocatalytic Mediators and Understanding Site-selectivity for C(sp3)-H Activation Using First-Principles Calculations

Size-dependent effects of Ge addition on the coking and sintering tendency of PtnGex/alumina (n=4,7,11) model catalysts

Methylaluminoxane Reactivities and Anionic Structures: From Small Oligomers to Large Sheets

Influence of coverage dependence on the thermophysical properties of adsorbates and its impact on microkinetic models

Transfer of highly hydrophilic ions between immiscible liquids at the three-phase junction using a squaramide-based ion pair receptor

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

Tin Oxynitride-based Ferroelectric Semiconductors for Solar Energy Conversion Applications

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2

Catalyst Design in C–H Activation: A Case Study in the Use of Binding Free Energies to Rationalise Intramolecular Directing Group Selectivity in Iridium Catalysis

602 results in Keywords: DFT, density functional theory