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Using automated serendipity to discover how trace water promotes and inhibits lead halide perovskite crystal formation

Philip Nega, Zhi Li, Victor Ghosh, Janak Thapa, Shijing Sun, Noor Titan Putri Hartono, Mansoor Ani Najeeb Nellikkal, Alexander J. Norquist, Tonio Buonassisi, Emory M. Chan, Joshua Schrier

Version 1 posted 23 June 2021

345

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Theoretical and Computational Chemistry

Working Paper

BasisOpt: a Python package for quantum chemistry basis set optimization

Robert Shaw, Grant Hill

Version 2 posted 23 March 2023

572

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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

501

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Chemical Engineering and Industrial Chemistry

Working Paper

Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform

Anirudh M. K. Nambiar, Christopher P. Breen, Travis Hart, Timothy Kulesza, Timothy F. Jamison, Klavs F. Jensen

Version 1 posted 24 February 2022

628

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Theoretical and Computational Chemistry

Working Paper

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 01 February 2022

680

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent

Radu A. Talmazan, Maren Podewitz

Version 1 posted 23 May 2023

381

Downloads

Theoretical and Computational Chemistry

Working Paper

EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling

Qianzhen Shao, Yaoyukun Jiang, Zhongyue Yang

Version 1 posted 24 November 2021

413

Downloads

Theoretical and Computational Chemistry

Review

Deductive Machine Learning Challenges and Opportunities in Chemical Applications

Tianfan Jin, Brett M Savoie

Version 1 posted 20 September 2023

400

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Analytical Chemistry

Working Paper

A Simple and Flexible Infusion Platform for Automated Native Mass Spectrometry Analysis

Stephanie Thibert, Carter Bracken, Daniel Orton, Bryson Gibbons, Mowei Zhou

Version 1 posted 18 May 2023

195

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Organic Chemistry

Working Paper

Automated Stereocontrolled Assembly-Line Synthesis of Organic Molecules

Valerio Fasano, Rory Mykura, James Fordham, Jack Rogers, Borys Banecki, Adam Noble, Varinder Aggarwal

Version 2 posted 01 April 2022

1,443

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1

Citations

Refine Search

73 results in automation in Keywords: automation

Using automated serendipity to discover how trace water promotes and inhibits lead halide perovskite crystal formation

BasisOpt: a Python package for quantum chemistry basis set optimization

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

Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent

EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling

Deductive Machine Learning Challenges and Opportunities in Chemical Applications

A Simple and Flexible Infusion Platform for Automated Native Mass Spectrometry Analysis

Automated Stereocontrolled Assembly-Line Synthesis of Organic Molecules

73 results in Keywords: automation