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Theoretical and Computational Chemistry

Working Paper

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

Jacob Wardzala, Daniel King, Lawal Ogunfowora, Brett Savoie, Laura Gagliardi

Version 1 posted 08 December 2023

317

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Materials Chemistry

Working Paper

Assessing the Design Rules of Electrides

Zhikun Yao, Yanzhen Zhao, Wenjun Zhang, Lee Burton

Version 1 posted 09 April 2024

165

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Biological and Medicinal Chemistry

Working Paper

SuFEx-Enabled High-Throughput Medicinal Chemistry

Seiya Kitamura, Qinheng Zheng, Jordan L. Woehl, angelo solan, Emily Chen, Nicholas Dillon, Mitchell Hull, Miyako Kotaniguchi, Shinichi Kitamura, Victor Nizet, K. Barry Sharpless, Dennis Wolan

Version 1 posted 20 December 2019

965

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Theoretical and Computational Chemistry

Working Paper

Two-Step Machine Learning Enables Optimized Nanoparticle Synthesis

Flore Mekki-Berrada, Zekun Ren, Tan Huang, Wai Kuan Wong, Fang Zheng, Jiaxun Xie, Isaac Parker Siyu Tian, Senthilnath Jayavelu, Zackaria Mahfoud, Daniil Bash, Kedar Hippalgaonkar, Saif Khan, Tonio Buonassisi, Qianxiao Li, Xiaonan Wang

Version 1 posted 21 July 2020

732

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1

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Catalysis

Working Paper

High-Throughput Screening Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

Guokui Zheng, Ziqi Tian, Xingwang Zhang, Liang Chen, Xu Qian, YanLe Li

Version 1 posted 12 January 2021

534

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Catalysis

Working Paper

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

Ilker Tezsevin, M.C.M. van de Sanden, Süleyman Er

Version 1 posted 16 March 2021

459

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Materials Science

Working Paper

Robot-Accelerated Perovskite Investigation and Discovery (RAPID): 1. Inverse Temperature Crystallization

Zhi Li, Mansoor Ani Najeeb, Liana Alves, Alyssa Sherman, Peter Cruz Parrilla, Ian M. Pendleton, Matthias Zeller, Joshua Schrier, Alexander J. Norquist, Emory Chan

Version 1 posted 24 October 2019

1,514

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Materials with the CrVO4 Structure Type as Candidate Superprotonic Conductors

Pandu Wisesa, Chenyang Li, chuhong wang, Tim Mueller

Version 3 posted 30 September 2019

1,179

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Energy

Working Paper

Automated electrolyte formulation and coin cell assembly for high-throughput lithium-ion battery research

Jackie T. Yik, Leiting Zhang, Jens Sjölund, Xu Hou, Per H. Svensson, Kristina Edström, Erik J. Berg

Version 1 posted 12 December 2022

549

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Theoretical and Computational Chemistry

Working Paper

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Daniel King, Matthew Hermes, Donald Truhlar, Laura Gagliardi

Version 1 posted 15 June 2022

399

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Refine Search

47 results in High-Throughput in Keywords: High-Throughput

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

Assessing the Design Rules of Electrides

SuFEx-Enabled High-Throughput Medicinal Chemistry

Two-Step Machine Learning Enables Optimized Nanoparticle Synthesis

High-Throughput Screening Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

Robot-Accelerated Perovskite Investigation and Discovery (RAPID): 1. Inverse Temperature Crystallization

Materials with the CrVO4 Structure Type as Candidate Superprotonic Conductors

Automated electrolyte formulation and coin cell assembly for high-throughput lithium-ion battery research

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

47 results in Keywords: High-Throughput