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Earth, Space, and Environmental Chemistry

Working Paper

Hydrogen Atom Transfer Reaction Free Energy as a Predictor of Abiotic Nitroaromatic Reduction Rate Constants: A Comprehensive Analysis

Dominic Di Toro, Kevin P. Hickey, Herbert E. Allen, Richard F. Carbonaro, Pei C. Chiu

Version 1 posted 22 April 2019

621

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1

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Physical Chemistry

Working Paper

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

Tian Lu, Qinxue Chen, Zeyu Liu

Version 2 posted 23 December 2019

7,361

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7

Citations

Theoretical and Computational Chemistry

Working Paper

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

Danilo Carmona, David Contreras, Oscar A. Douglas-Gallardo, Stefan Vogt-Geisse, Pablo Jaque, Esteban Vöhringer-Martinez

Version 1 posted 20 April 2018

795

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Materials Science

Working Paper

Energy Level Engineering of Charge Selective Contact and Halide Perovskite by Modulating Band Offset: Mechanistic Insights

Yassine Raoui, Hamid Ez-Zahraouy, Samrana Kazim, Shahzada Ahmad

Version 1 posted 27 May 2020

1,189

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2

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Organic Chemistry

Working Paper

One-dimensional fragments of fullerene C60 that exhibit robustness toward multi-electron reduction and pronounced light absorption

Masahiro Hayakawa, Naoyuki Sunayama, Shu I. Takagi, Asuka Tamaki, Shigehiro Yamaguchi, Aiko Fukazawa

Version 1 posted 16 August 2022

938

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1

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Physical Chemistry

Working Paper

Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC(2) models

Ahmed Shaalan Alag, Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version 2 posted 29 September 2022

289

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Catalysis

Working Paper

Exchange Functionals and Basis Set Comparisons for Theoretical Studies of ZnO Nonoclusters

Duwage Perera, jayendran Rasaiah

Version 1 posted 17 May 2021

566

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7 results in Electron Affinity in Keywords: Electron Affinity

Hydrogen Atom Transfer Reaction Free Energy as a Predictor of Abiotic Nitroaromatic Reduction Rate Constants: A Comprehensive Analysis

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

Energy Level Engineering of Charge Selective Contact and Halide Perovskite by Modulating Band Offset: Mechanistic Insights

One-dimensional fragments of fullerene C60 that exhibit robustness toward multi-electron reduction and pronounced light absorption

Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC(2) models

Exchange Functionals and Basis Set Comparisons for Theoretical Studies of ZnO Nonoclusters

7 results in Keywords: Electron Affinity