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Theoretical and Computational Chemistry

Working Paper

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

Oleg Gromov

Version 1 posted 06 December 2024

127

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Chemical Engineering and Industrial Chemistry

Working Paper

BigSolDB: Solubility Dataset of Compounds in Organic Solvents and Water in a Wide Range of Temperatures

Lev Krasnov, Simon Mikhaylov, Maxim Fedorov, Sergey Sosnin

Version 1 posted 03 April 2023

1,897

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2

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Energy

Working Paper

Lithium Ferrocyanide Catholyte for High-Capacity Aqueous Redox Flow Batteries

Xiaotong Li, Yuan Yao, Xin Jia, Chenxi Liu, Jiahuang Jian, Bao Guo, Kai Cui, Songtao Lu, Yang Li, Wei Qin, Qing Wang, Xiaohong Wu

Version 1 posted 29 September 2022

735

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Physical Chemistry

Working Paper

Polymorph-Specific Solubility Prediction using Constant Chemical Potential Molecular Dynamics

Neha, Manya Aggarwal, Aashutosh Soni, Tarak Karmakar

Version 1 posted 21 March 2024

282

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Polymer Science

Working Paper

Characteristics and challenges of Poly(ethylene-co-vinyl acetate) solution electrospinning

Laura Unverzagt, Oleksandr Dolynchuk, Olaf Lettau, Christian Wischke

Version 1 posted 18 January 2024

202

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Theoretical and Computational Chemistry

Working Paper

POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles

Josef Kehrein, Alex Bunker, Robert Luxenhofer

Version 1 posted 09 January 2024

394

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Energy

Working Paper

Design localized high concentration electrolytes via donor number and solubility

Juner Chen, Han Zhang, Changming Ke, Shi Liu, Jianhui Wang

Version 1 posted 16 August 2022

1,672

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Biological and Medicinal Chemistry

Working Paper

Highly Purified Glucose Isomerase Crystals Under Microgravity Conditions Grow as Fast as Those on the Ground Do

Yoshihisa Suzuki, Ai Ninomiya, Seijiro Fukuyama, Taro Shimaoka, Masae Nagai, Koji Inaka, Shin-ichiro Yanagiya, Takehiko Sone, Shingo Wachi, Satoshi Kawaguchi, Yasutomo Arai, Katsuo Tsukamoto

Version 2 posted 29 June 2022

527

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Biological and Medicinal Chemistry

Working Paper

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

Floriane Montanari, Lara Kuhnke, Antonius ter Laak, Djork-Arné Clevert

Version 1 posted 02 August 2019

848

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Theoretical and Computational Chemistry

Working Paper

A Bayesian Approach to Predict Solubility Parameters

Benjamin Sanchez-Lengeling, Loic Roch, Jose Dario Perea, Stefan Langner, Christoph J. Brabec, Alan Aspuru-Guzik

Version 2 posted 16 July 2018

2,125

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32 results in Solubility in Keywords: Solubility

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

BigSolDB: Solubility Dataset of Compounds in Organic Solvents and Water in a Wide Range of Temperatures

Lithium Ferrocyanide Catholyte for High-Capacity Aqueous Redox Flow Batteries

Polymorph-Specific Solubility Prediction using Constant Chemical Potential Molecular Dynamics

Characteristics and challenges of Poly(ethylene-co-vinyl acetate) solution electrospinning

POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles

Design localized high concentration electrolytes via donor number and solubility

Highly Purified Glucose Isomerase Crystals Under Microgravity Conditions Grow as Fast as Those on the Ground Do

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

A Bayesian Approach to Predict Solubility Parameters

32 results in Keywords: Solubility