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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

534

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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

894

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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

766

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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

612

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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

242

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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

1,097

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2

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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

6,899

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6

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Refine Search

7 results in Electron Affinity in Keywords: Electron Affinity

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

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

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

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

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

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

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

7 results in Keywords: Electron Affinity