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5 results in Keywords: High-Throughput Computation

Theoretical and Computational Chemistry

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Carles Marti, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, Stephan Steinmann

Version 2 posted 09 June 2021

577

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Theoretical and Computational Chemistry

The Ranked-Orbital Approach to Selecting Active Spaces

Daniel King, Laura Gagliardi

Version 1 posted 08 January 2021

811

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Organic Chemistry

The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 2: cata-condensed Hetero-Polycyclic Aromatic Systems

Eduardo Mayo Yanes, Sabyasachi Chakraborty, Renana Gershoni-Poranne

Version 1 posted 26 July 2023

237

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Materials Science

Accurate determination of interfacial thermal resistance inside particle-laden composites based on high-throughput computation and machine learning

XIAOXIN LU, JIABIN HUANG, NAN CHENG, LINLIN REN, JIANBIN XU, JIBAO LU, RONG SUN

Version 1 posted 27 July 2022

168

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Theoretical and Computational Chemistry

Mutexa: A Computational Ecosystem for Intelligent Protein Engineering

Zhongyue Yang, Qianzhen Shao, Yaoyukun Jiang, Christopher Jurich, Xinchun Ran, Reecan Juarez, Bailu Yan, Sebastian Stull, Anvita Gollu, Ning Ding

Version 1 posted 08 June 2023

549

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