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Energy

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

497

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1

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Chemical Education

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

Simone Baffelli, Samuele Giani

530

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Organic Chemistry

New prospects in the inhibition of monoamine oxidase-B (MAO-B) utilizing propargylamine derivatives for the treatment of Alzheimer’s disease: a review

Filippos Panteleimon Chatzipieris, Athanasios Kokkalis, Nikitas Georgiou, Errikos Petsas, Ektoras Vasileios Apostolou, Georgios C. Vougioukalakis, Thomas Mavromoustakos

136

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Earth, Space, and Environmental Chemistry

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

229

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Theoretical and Computational Chemistry

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

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

328

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Organic Chemistry

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

Pelin Ulukan, Saron Catak, Erdal Ertas

686

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Chemical Education

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

1,376

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1

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Analytical Chemistry

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

Ryan Tang

293

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Theoretical and Computational Chemistry

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

Jingbai Li, Steven Lopez

217

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1

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Theoretical and Computational Chemistry

Understanding chiral proton organocatalysis using cinchonium derivatives

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

391

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10 results in Computational Chemistry in Keywords: Computational Chemistry

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

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

New prospects in the inhibition of monoamine oxidase-B (MAO-B) utilizing propargylamine derivatives for the treatment of Alzheimer’s disease: a review

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

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

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

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

Understanding chiral proton organocatalysis using cinchonium derivatives

10 results in Keywords: Computational Chemistry