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107 results in Keywords: automation

Chemistry

Working Paper

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

Samuel Blau, Evan Walter Clark Spotte-Smith, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 1 posted 12 October 2020

1,132

Downloads

Citations

Chemistry

Working Paper

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

418

Downloads

Chemistry

Working Paper

The Ranked-Orbital Approach to Selecting Active Spaces

Daniel King, Laura Gagliardi

Version 1 posted 08 January 2021

989

Downloads

Chemistry

Working Paper

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Alain C. Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H Nair, Philippe Schwaller, Teodoro Laino

Version 2 posted 10 April 2020

1,893

Downloads

Chemistry

Working Paper

Automated Liquid-Level Monitoring and Control using Computer Vision

Tara Zepel, Veronica Lai, Lars P. E. Yunker, Jason E. Hein

Version 1 posted 13 August 2020

2,395

Downloads

Citations

Chemistry

Working Paper

A 3D-printed Microfluidic System for Automated and Near Real-time Quantitation of Biofilm-induced indole

Giraso Kabandana, Curtis G. Jones, Sahra Khan Sharifi, Chengpeng Chen

Version 1 posted 20 December 2019

428

Downloads

Chemistry

Working Paper

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

Juan V. Alegre-Requena, Shree Sowndarya, Turki Alturaifi, Raúl Pérez-Soto, Robert Paton

Version 1 posted 25 October 2022

835

Downloads

Citations

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

767

Downloads

Citations

Chemistry

Working Paper

An Object-Oriented Framework to Enable Workflow Evolution across Materials Acceleration Platforms

Chang Jie Leong, Kai Yuan Andre Low, Jose Recatala-Gomez, Pablo Quijano Velasco, Eleonore Vissol-Gaudin, Jin Da Tan, Balamurugan Ramalingam, Riko I Made, Shreyas Dinesh Pethe, Saumya Sebastian, Yee-Fun Lim, Zi Hui Jonathan Khoo, Yang Bai, Jayce Jian Wei Cheng, Kedar Hippalgaonkar

Version 2 posted 17 August 2022

385

Downloads

Chemistry

Working Paper

An automated method for graph-based chemical space exploration and transition state finding.

Pablo Ramos-Sánchez, Jeremy Harvey, Jose Gámez

Version 2 posted 02 June 2022

1,100

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107 results in automation in Keywords: automation

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

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

The Ranked-Orbital Approach to Selecting Active Spaces

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Automated Liquid-Level Monitoring and Control using Computer Vision

A 3D-printed Microfluidic System for Automated and Near Real-time Quantitation of Biofilm-induced indole

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

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

An Object-Oriented Framework to Enable Workflow Evolution across Materials Acceleration Platforms

An automated method for graph-based chemical space exploration and transition state finding.

107 results in Keywords: automation