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Theoretical and Computational Chemistry

Working Paper

Boosting the Modeling of InfraRed and Raman Spectra of Bulk Phase Chromophores with Machine Learning

Abir KEBABSA, François MAUREL, Éric BRÉMOND

Version 2 posted 18 July 2024

157

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Inorganic Chemistry

Working Paper

Electronic Structure and CO2 Reactivity of Group IV/V/VI Tetraperoxometalates

Jacob S. Hirschi, May Nyman, Tim J. Zuehlsdorff

Version 1 posted 07 May 2024

139

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Theoretical and Computational Chemistry

Working Paper

∆DFT predicts inverted singlet-triplet gaps with chemical accuracy at a fraction of the cost of wavefunction-based approaches

Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes

Version 1 posted 03 June 2024

572

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1

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Theoretical and Computational Chemistry

Working Paper

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

Kamal Batra, Stefan Zahn, Thomas Heine

Version 2 posted 13 November 2019

1,226

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Catalysis

Working Paper

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

Julian Rudolph, Christoph R. Jacob

Version 2 posted 04 March 2019

1,175

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Inorganic Chemistry

Working Paper

Two-Dimensional Noble-Metal Dichalcogenides and Phosphochalcogenides

Roman Kempt, Agnieszka Kuc, Thomas Heine

Version 1 posted 29 November 2019

1,356

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Theoretical and Computational Chemistry

Working Paper

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferte, Julien Paquier, Barthelemy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Gregoire David, Jean-Paul Malrieu, Mickael Veril, Michel Caffarel, Pierre-Francois Loos, Emmanuel Giner, Anthony Scemama

Version 3 posted 24 April 2019

1,462

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Materials Science

Review

2D Conjugated Polymers: Exploiting Topological Properties for the Rational Design of Metal-Free Photocatalysts

Yu Jing, Xinyue Zhu, Sabine Maier, Thomas Heine

Version 1 posted 23 June 2022

442

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Theoretical and Computational Chemistry

Working Paper

The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 01 June 2021

599

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Catalysis

Working Paper

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

Pushkar Ghanekar, Siddharth Deshpande, Jeffrey Greeley

Version 1 posted 23 August 2021

831

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1

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Refine Search

18 results in Density-functional theory in Keywords: Density-functional theory

Boosting the Modeling of InfraRed and Raman Spectra of Bulk Phase Chromophores with Machine Learning

Electronic Structure and CO2 Reactivity of Group IV/V/VI Tetraperoxometalates

∆DFT predicts inverted singlet-triplet gaps with chemical accuracy at a fraction of the cost of wavefunction-based approaches

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

Two-Dimensional Noble-Metal Dichalcogenides and Phosphochalcogenides

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

2D Conjugated Polymers: Exploiting Topological Properties for the Rational Design of Metal-Free Photocatalysts

The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

18 results in Keywords: Density-functional theory