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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Jan Řezáč

Version 1 posted 12 January 2022

406

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Theoretical and Computational Chemistry

Working Paper

Explaining compound activity predictions with a substructure-aware loss for graph neural networks

Kenza Amara, Raquel Rodriguez-Perez, José Jiménez Luna

Version 4 posted 05 April 2023

937

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides

Christina Yeo, Minh Nguyen, Lee-Ping Wang

Version 2 posted 27 September 2022

379

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Biological and Medicinal Chemistry

Working Paper

Tautomeric Equilibrium Revisited: proton-tautomerism in solvent and the fundamentals of molecular stability prediction.

Andre Ricardo Carvalho

Version 3 posted 02 October 2019

1,314

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2

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Theoretical and Computational Chemistry

Working Paper

How Accurate is Density Functional Theory for Molecules in Electric Fields?

Tarek Scheele, Tim Neudecker

Version 2 posted 11 May 2022

507

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Theoretical and Computational Chemistry

Working Paper

On the Performances of Density Functionals for Open Shell First-Row Transition Metal Compounds

Yumiao Ma

Version 2 posted 26 February 2020

1,357

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Physical Chemistry

Working Paper

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov

Version 1 posted 25 November 2019

435

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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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Theoretical and Computational Chemistry

Working Paper

DECIMER - Hand-drawn molecule images dataset

Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck, Kohulan Rajan

Version 1 posted 13 April 2022

247

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Theoretical and Computational Chemistry

Working Paper

Benchmarking machine-readable vectors of chemical re- actions on computed activation barriers

Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence Corminboeuf

Version 1 posted 04 September 2023

529

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Refine Search

30 results in benchmark in Keywords: benchmark

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Explaining compound activity predictions with a substructure-aware loss for graph neural networks

Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides

Tautomeric Equilibrium Revisited: proton-tautomerism in solvent and the fundamentals of molecular stability prediction.

How Accurate is Density Functional Theory for Molecules in Electric Fields?

On the Performances of Density Functionals for Open Shell First-Row Transition Metal Compounds

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

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

DECIMER - Hand-drawn molecule images dataset

Benchmarking machine-readable vectors of chemical re- actions on computed activation barriers

30 results in Keywords: benchmark