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7 results in Keywords: wavefunction analysis

Theoretical and Computational Chemistry

Working Paper

TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations

Felix Plasser

Version 1 posted 23 December 2019

858

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Theoretical and Computational Chemistry

Working Paper

Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition

Patrick Kimber, Felix Plasser

Version 1 posted 31 January 2023

1,136

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Theoretical and Computational Chemistry

Working Paper

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

Tian Lu, Qinxue Chen

Version 6 posted 18 July 2022

3,084

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Citations

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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Citations

Theoretical and Computational Chemistry

Working Paper

Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture

Patrick Kimber, Felix Plasser

Version 2 posted 23 January 2020

1,413

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Theoretical and Computational Chemistry

Working Paper

Reaction Mechanism of 2-Amido-2-Aminoacetic Acid-Formation from Amides and 2-Iminoacetic Acid: A DFT-study and Wavefunction Analysis

Georg Dazinger

Version 2 posted 07 June 2021

510

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Materials Chemistry

Working Paper

The Orbital Origins of Chemical Bonding in Phase-Change Materials

Jan Hempelmann, Peter C. Müller, Christina Ertural, Richard Dronskowski

Version 1 posted 29 October 2021

494

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7 results in wavefunction analysis in Keywords: wavefunction analysis

TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations

Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

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

Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture

Reaction Mechanism of 2-Amido-2-Aminoacetic Acid-Formation from Amides and 2-Iminoacetic Acid: A DFT-study and Wavefunction Analysis

The Orbital Origins of Chemical Bonding in Phase-Change Materials

7 results in Keywords: wavefunction analysis