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Earth, Space, and Environmental Chemistry

Working Paper

C2H5NO Isomers: from Acetamide to1,2-Oxazetidine and Beyond

John Simmie

Version 2 posted 20 December 2021

475

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Catalysis

Working Paper

Machine learning prediction of the electronic property of binary transition metal alloys

Yixuan Che, Junyi Zhao, Hao Wang

Version 1 posted 21 December 2021

269

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Catalysis

Working Paper

Intermolecular amination of allenes via twofold photocatalytic nitrene transfer reactions

Yujing Guo, Claire Empel, Chao Pei, Hao Fang, Sripati Jana, Rene M. Koenigs

Version 1 posted 28 February 2022

740

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Theoretical and Computational Chemistry

Working Paper

Improving De Novo Molecular Design with Curriculum Learning

Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

Version 2 posted 14 February 2022

1,286

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Chemical Education

Working Paper

Integrating Python into Physical Chemistry Lab

Marie van Staveren

Version 1 posted 07 March 2022

935

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Theoretical and Computational Chemistry

Working Paper

Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations

Jenke Scheen, Mark Mackey, Julien Michel

Version 2 posted 05 August 2022

649

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Materials Chemistry

Working Paper

Boron-Based Chromophores As Effective Moieties In Optoelectronic Devices

Pelin Ulukan, Antonio Monari, Saron Catak

Version 1 posted 08 December 2022

242

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Chemical Education

Working Paper

Opening the Density-Functional Theory Black Box: a Collection of Pedagogic Jupyter Notebooks

Jacob S. Hirschi, Dayana Bashirova, Tim J. Zuehlsdorff

Version 1 posted 07 June 2023

265

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Biological and Medicinal Chemistry

Working Paper

A Comprehensive Empirical–Computational Study of Diverse Het-eroarene Stacking under Physiological Conditions

Stacie Canan, Takaya Togo, Linh Tram, Laura Denton, Xochina ElHilali-Pollard, Jun Gu, Jinglei Jiang, Chenglei Liu, Yan Zhao, Yanlong Zhao, Yingzhe Zheng, Yunping Zheng, Jingjing Yang, Michelle Arkin, Panpan Fan, Deqian Sun, Steven Wheeler, Adam Renslo

Version 1 posted 16 December 2022

390

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Materials Chemistry

Working Paper

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version 1 posted 01 September 2021

203

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Refine Search

179 results in computational chemistry in Keywords: computational chemistry

C2H5NO Isomers: from Acetamide to1,2-Oxazetidine and Beyond

Machine learning prediction of the electronic property of binary transition metal alloys

Intermolecular amination of allenes via twofold photocatalytic nitrene transfer reactions

Improving De Novo Molecular Design with Curriculum Learning

Integrating Python into Physical Chemistry Lab

Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations

Boron-Based Chromophores As Effective Moieties In Optoelectronic Devices

Opening the Density-Functional Theory Black Box: a Collection of Pedagogic Jupyter Notebooks

A Comprehensive Empirical–Computational Study of Diverse Het-eroarene Stacking under Physiological Conditions

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

179 results in Keywords: computational chemistry