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Theoretical and Computational Chemistry

Working Paper

GROLIGFF – GROMOS force field compatible parameters for Heteromolecules

Alpeshkumar MALDE

Version 2 posted 17 December 2024

20

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Catalysis

Working Paper

Hydrophosphinylation of Alkynes via Neutral Magnesium Complexes: Evidence for Ligand Dependency in Structure-Activity Relationships

Darakshan Parveen, Sneha Mittal, Radhika Shrivas, Biswarup Pathak, Dipak Kumar Roy

Version 1 posted 13 December 2024

78

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Nanoscience

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Probing the Separation Distance between Biological Nanoparticles and Cell Membranes Mimics Using Neutron Reflectometry with Sub-Nanometer Accuracy

Antonius Armanious, Yuri Gerelli, Samantha Micciulla, Hudson Pace, Rebecca Welbourn, Mattias Sjöberg, Björn Agnarsson, Fredrik Höök

Version 1 posted 10 August 2022

193

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Biological and Medicinal Chemistry

Working Paper

KatG protein analysis: Misfolding and drug resistance

Daniel Ryan Fugaha, Juan Lorell, Dhannyo Putta, Dennis Lunnoto, Arli Aditya Parikesit

Version 1 posted 16 December 2024

15

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Theoretical and Computational Chemistry

Working Paper

Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond

Kerrin Janssen, Jonny Proppe

Version 1 posted 16 December 2024

82

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Organometallic Chemistry

Working Paper

Synthesis and Structural Insights into Homoleptic and Heteroleptic Cationic Germylene Gold(I) Complexes

Lifang Wu, Rong Zhang, Xinran Wang, Wenyao Zeng, Lanhui Zhang, Yining Gao, Mengyang Li, Jiyong Liu, Lingbing Kong, Liliang Wang

Version 1 posted 16 December 2024

34

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Analytical Chemistry

Working Paper

Polymorphic ROYalty: The 14th ROY Polymorph Discovered via High-Throughput Crystallization

Jake Weatherston, Michael Probert, Michael John Hall

Version 1 posted 16 December 2024

17

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Polymer Science

Working Paper

In-vitro Delivery of Hydrophilic Drugs from Alginate–Montmorillonite Nanocomposite Hydrogels Cross-linked with Multivalent Cations

Haniyeh Malektaj, Aleksey D. Drozdov, Pavel Gurikov, Baldur Schroeter, Elham Fini, Jesper deClaville Christiansen

Version 1 posted 16 December 2024

15

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Materials Chemistry

Working Paper

An Electrically Conducting, Redox-Complementary Dual-Ligand 2D Graphitic MOF with Orthogonal Charge Transport Pathways

Shiyu Zhang, Weikang Zhang, Ashok Yadav, Mohd Ansari, Jonathan Cromer, Jorge Barroso, Gavin McCarver, Wei Zhou, Sourav Saha

Version 1 posted 12 December 2024

106

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Materials Science

Working Paper

CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening

Guobin Zhao, Logan Brabson, Saumil Chheda, Ju Huang, Haewon Kim, Kunhuan Liu, Kenji Mochida, Thang Pham, Prerna Prerna, Gianmarco Terrones, Sunghyun Yoon, Lionel Zoubritzky, François-Xavier Coudert, Maciej Haranczyk, Heather Kulik, Mohamad Moosavi, David Sholl, Ilja Siepmann, Randall Snurr, Yongchul Chung

Version 1 posted 12 December 2024

481

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GROLIGFF – GROMOS force field compatible parameters for Heteromolecules

Hydrophosphinylation of Alkynes via Neutral Magnesium Complexes: Evidence for Ligand Dependency in Structure-Activity Relationships

Probing the Separation Distance between Biological Nanoparticles and Cell Membranes Mimics Using Neutron Reflectometry with Sub-Nanometer Accuracy

KatG protein analysis: Misfolding and drug resistance

Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond

Synthesis and Structural Insights into Homoleptic and Heteroleptic Cationic Germylene Gold(I) Complexes

Polymorphic ROYalty: The 14th ROY Polymorph Discovered via High-Throughput Crystallization

In-vitro Delivery of Hydrophilic Drugs from Alginate–Montmorillonite Nanocomposite Hydrogels Cross-linked with Multivalent Cations

An Electrically Conducting, Redox-Complementary Dual-Ligand 2D Graphitic MOF with Orthogonal Charge Transport Pathways

CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening