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Catalysis

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Efficiency and suitability when exploring the conformational space of phase transfer catalysts

Iñigo Iribarren, Cristina Trujillo

Version 2 posted 27 July 2022

265

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Theoretical and Computational Chemistry

Working Paper

Linearized Pair-Density Functional Theory for Vertical Excitation Energies

Matthew Hennefarth, Daniel King, Laura Gagliardi

Version 1 posted 07 August 2023

170

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Physical Chemistry

Working Paper

RotGT-2023: A Benchmark Data Set of Rotational g Tensors

Yury Vishnevskiy

Version 1 posted 21 August 2023

75

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Physical Chemistry

Working Paper

Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory

Hong Zhu, Ruoqi Zhao, Meiyi Liu, Jun Zhang, Jiali Gao

Version 1 posted 21 July 2023

110

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Theoretical and Computational Chemistry

Working Paper

OS100: A Benchmark Set of 100 Digitized UV-Visible Spectra and Derived Experimental Oscillator Strengths

Astrid Tarleton, Jorge Garcia-Alvarez, Anah Wynn, Cade Awbrey, Tomas Roberts, Samer Gozem

Version 2 posted 23 December 2021

589

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Theoretical and Computational Chemistry

Working Paper

Collaborative assessment of molecular geometries and energies from the Open Force Field

Lorenzo D'Amore, David Hahn, David Dotson, Joshua Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David Mobley, Arjun Narayanan, Christina Schindler, William Swope, Pieter in 't Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern

Version 1 posted 04 November 2022

461

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Theoretical and Computational Chemistry

Working Paper

Exposing the limitations of molecular machine learning with activity cliffs.

Derek van Tilborg, Alisa Alenicheva, Francesca Grisoni

Version 3 posted 30 August 2022

2,558

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1

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Chemical Engineering and Industrial Chemistry

Working Paper

Revisiting a Flotation Cell Benchmark

Sian Parkes, Peipei Wang, Kevin P. Galvin

Version 2 posted 27 February 2023

294

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Physical Chemistry

Working Paper

A Practice-Oriented Benchmark Strategy to Predict the UV-Vis Spectra of Organic Photocatalysts

Péter Pál Fehér, Ádám Madarász, András Stirling

Version 3 posted 25 November 2022

827

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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

1,019

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33 results in Benchmark in Keywords: Benchmark

Efficiency and suitability when exploring the conformational space of phase transfer catalysts

Linearized Pair-Density Functional Theory for Vertical Excitation Energies

RotGT-2023: A Benchmark Data Set of Rotational g Tensors

Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory

OS100: A Benchmark Set of 100 Digitized UV-Visible Spectra and Derived Experimental Oscillator Strengths

Collaborative assessment of molecular geometries and energies from the Open Force Field

Exposing the limitations of molecular machine learning with activity cliffs.

Revisiting a Flotation Cell Benchmark

A Practice-Oriented Benchmark Strategy to Predict the UV-Vis Spectra of Organic Photocatalysts

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

33 results in Keywords: Benchmark