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Theoretical and Computational Chemistry

Working Paper

Understanding chiral proton organocatalysis using cinchonium derivatives

Fernando Auria-Luna, Eugenia Marqués-López, M. Concepción Gimeno, Juan V. Alegre-Requena, Raquel P. Herrera

Version 1 posted 05 May 2023

347

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Chemical Education

Working Paper

Quantitative Analysis of Atom Economy Using Reaction SMILES: A Computational Approach

Simone Baffelli, Samuele Giani

Version 3 posted 22 July 2024

334

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Theoretical and Computational Chemistry

Working Paper

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

Kalpak Ghosh, Sumit Kumar, Nirmal M. R., Sharma S. R. K. C. Yamijala

Version 1 posted 30 October 2023

271

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Organic Chemistry

Working Paper

Synthesis of Stilbenes Using Various Catalysts and Investigation of their Optical Properties

Pelin Ulukan, Saron Catak, Erdal Ertas

Version 2 posted 15 November 2022

622

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Chemical Education

Working Paper

Virtual computational chemistry teaching laboratories – hands-on at a distance

Rika Kobayashi, Theodorus P. M. Goumans, N. Ole Carstensen, Thomas M. Soini, Nicola Marzari, Iurii Timrov, Samuel Poncé, Edward B. Linscott, Christopher J. Sewell, Giovanni Pizzi, Francisco Ramirez, Marnik Bercx, Sebastiaan P. Huber, Carl S. Adorf, Leopold Talirz

Version 3 posted 09 August 2021

1,275

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Excited-state distortions control the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes

Jingbai Li, Steven Lopez

Version 1 posted 03 December 2021

192

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1

Citations

Analytical Chemistry

Working Paper

Elucidating Functional Group Presence by Analyzing IR Spectra with 1-Dimensional Convolutional Neural Networks

Ryan Tang

Version 1 posted 07 June 2023

222

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Energy

Working Paper

Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries

Qi Zhang, Abhishek Khetan, Elif Sorkun, Fang Niu, Andrea Loss, Ilaria Pucher, Süleyman Er

Version 1 posted 22 July 2021

451

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1

Citations

Earth, Space, and Environmental Chemistry

Working Paper

Nitrate Radical Cannot Initiate Oxidation of Hg(0) to Hg(II) in the Laboratory or at Ground Level in the Atmosphere

Darshi Hewa Tharika Edirappulige, Lan Cheng, Pedro Castro, Theodore Dibble

Version 1 posted 25 October 2024

93

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9 results in Computational chemistry in Keywords: Computational chemistry

Understanding chiral proton organocatalysis using cinchonium derivatives

Quantitative Analysis of Atom Economy Using Reaction SMILES: A Computational Approach

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

Synthesis of Stilbenes Using Various Catalysts and Investigation of their Optical Properties

Virtual computational chemistry teaching laboratories – hands-on at a distance

Excited-state distortions control the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes

Elucidating Functional Group Presence by Analyzing IR Spectra with 1-Dimensional Convolutional Neural Networks

Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries

Nitrate Radical Cannot Initiate Oxidation of Hg(0) to Hg(II) in the Laboratory or at Ground Level in the Atmosphere

9 results in Keywords: Computational chemistry