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Theoretical and Computational Chemistry

Working Paper

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Dmitrij Rappoport, Alan Aspuru-Guzik

Version 1 posted 22 June 2018

1,559

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1

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Theoretical and Computational Chemistry

Working Paper

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Justin S Smith, Benjamin T. Nebgen, Roman Zubatyuk, Nicholas Lubbers, Christian Devereux, Kipton Barros, Sergei Tretiak, Olexandr Isayev, Adrian Roitberg

Version 2 posted 14 June 2019

4,794

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3

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Energy

Working Paper

Strategies for Design of Potential Singlet Fission Chromophores Utilizing a Combination of Ground State and Excited State Aromaticity Rules

Ouissam El Bakouri, Joshua R. Smith, Henrik Ottosson

Version 2 posted 10 February 2020

1,046

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Chemical Engineering and Industrial Chemistry

Working Paper

Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

Nayyereh hatefi, William Smith

Version 1 posted 31 July 2020

304

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Energy

Working Paper

Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rational for Singlet Fission Chromophore Design

Weixuan Zeng, Ouissam El Bakouri, Dariusz Szczepanik, Hugo Bronstein, Henrik Ottosson

Version 1 posted 05 January 2021

419

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Theoretical and Computational Chemistry

Review

Machine learning accelerated photodynamics simulations

Jingbai Li, Steven Lopez

Version 1 posted 23 May 2023

574

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Organic Chemistry

Working Paper

Push-Pull and Conventional Nitriles as Halogen Bond Acceptors in their Cocrystals with Iodo-substituted Perfluorobenzenes

Yulia Toikka, Rosa Gomila, Antonio Frontera, Yulia Izotova, Vadim Kukushkin, Nadezhda Bokach

Version 1 posted 14 August 2023

156

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Organic Chemistry

Working Paper

In-insect synthesis of oxygen-doped molecular nanocarbons

Atsushi Usami, Hideya Kono, Vic Austen, Quan Manh Phung, Hiroki Shudo, Tomoki Kato, Hayato Yamada, Akiko Yagi, Kazuma Amaike, Kazuhiro Fujimoto, Takeshi Yanai, Kenichiro Itami

Version 1 posted 18 April 2024

1,668

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Biological and Medicinal Chemistry

Working Paper

Computational Discovery of Small Drug-like Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease

Alexander M. Andrianov, Yuri V. Kornoushenko, Anna D. Karpenko, Ivan P. Bosko, Alexander Tuzikov

Version 1 posted 12 May 2020

913

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Theoretical and Computational Chemistry

Working Paper

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

Wataru Matsuoka, Yu Harabuchi, Satoshi Maeda

Version 1 posted 11 January 2022

471

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13 results in quantum chemical calculations in Keywords: quantum chemical calculations

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Strategies for Design of Potential Singlet Fission Chromophores Utilizing a Combination of Ground State and Excited State Aromaticity Rules

Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rational for Singlet Fission Chromophore Design

Machine learning accelerated photodynamics simulations

Push-Pull and Conventional Nitriles as Halogen Bond Acceptors in their Cocrystals with Iodo-substituted Perfluorobenzenes

In-insect synthesis of oxygen-doped molecular nanocarbons

Computational Discovery of Small Drug-like Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

13 results in Keywords: quantum chemical calculations