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Materials Chemistry

Mapping In Situ the Assembly and Dynamics in Aqueous Supramolecular Polymers

Huachuan Du, Ruomeng Qiu, Xianwen Lou, Stef Jansen, Hiroaki Sai, Yuyang Wang, Albert Markvoort, E.W Meijer, Samuel Stupp

Organic Chemistry

A Quantitative Ring Complexity Index for Profiling Ring Topology and Chemical Diversity

Jianmin Wang, Kai Xu, Tengfei Ma, Xudong Zhang, Pengsen Ma, Chunyan Li, Weiran Huang, Meng Wang, Xiaojun Yao, Tao Song, Xiangxiang Zeng

Accelerating Aqueous Electrolyte Design with Automated Full-Cell Battery Experimentation and Bayesian Optimization

Jackie T. Yik, Carl Hvarfner, Jens Sjölund, Erik J. Berg, Leiting Zhang

Modelling the Time-Dependent Reactivity of Catalysts by Experiments and Artificial Intelligence

Jonathan M. Mauß, Klara S. Kley, Rohini Khobragade, Nguyen-Khang Tran, Jacopo De Bellis, Ferdi Schüth, Matthias Scheffler, Lucas Foppa

Biological and Medicinal Chemistry

Identification of Betulinic Acid Derivatives as Inverse Agonists of RAR-related Orphan Receptor Gamma (RORγ)

Patrik F. Schwarz, Alexander F. Perhal, Famke Guder, Jorge Enrique Hernández González, Kerrin Janssen, Ece Sağıroğlu, Ammar Tahir, Johannes Kirchmair, Natacha Rochel, Verena M. Dirsch, Ya Chen

Materials Science

Epitaxial Domain of Pd Oxide with a Superperiodic Structure Formed on Sr3Ti2O7: A Promising Environmental Catalyst for Exhaust Gas Purification

Saburo Hosokawa, Wataru Ota, Toyokazu Tanabe, Kosei Shingai, Chikara Watanabe, Hiroyuki Asakura, Shunya Onishi, Laetitia-Eiko Xerri, Hiroshi Yoshida, Masato Machida, Kentaro Teramura, Tohru Sato, Tsunehiro Tanaka

Theoretical and Computational Chemistry

Generative deep learning for de novo drug design – a chemical space odyssey

Rıza Özçelik, Helena Brinkmann, Emanuele Criscuolo, Francesca Grisoni

Predicting Catalytic Activity for CH4 Combustion on Pd-exchanged Zeolite Catalysts Using Automated Reaction Route Mapping

Shiho Sakuma, Shunsaku Yasumura, Kenichiro Saita, Tetsuya Taketsugu, Masaru Ogura

Biological and Medicinal Chemistry

The Microbiologist’s Guide to Metaproteomics

Tim Van Den Bossche, Jean Armengaud, Dirk Benndorf, Jose Alfredo Blakeley-Ruiz, Madita Brauer, Kai Cheng, Marybeth Creskey, Daniel Figeys, Lucia Grenga, Timothy J Griffin, Céline Henry, Robert L Hettich, Tanja Holstein, Pratik D Jagtap, Nico Jehmlich, Jonghyun Kim, Manuel Kleiner, Benoit J Kunath, Xuxa Malliet, Lennart Martens, Subina Mehta, Bart Mesuere, Zhibin Ning, Alessandro Tanca, Sergio Uzzau, Pieter Verschaffelt, Jing Wang, Paul Wilmes, Xin Zhang, Leyuan Li

Biological and Medicinal Chemistry

Accessing Ultralarge Chemical Spaces via a Sociable Fragment Library: Design and Crystallographic Screening

Philipp Janssen, Fabrice Becker, Laila Benz, Friederike T. Füsser, Nataliya Tolmachova, Tetiana Matviiuk, Ivan Kondratov, Manfred Weiss, Daniel Kümmel, Oliver Koch

Analytical Chemistry

Bayesian Optimization of Biodegradable Polymers via Machine Learning Driven Features from Low-Field NMR Data

Ryo Fujita, Yoshifumi Amamoto, Jun Kikuchi

Theoretical and Computational Chemistry

From short-sighted to far-sighted: A comparative study of recursive machine learning approaches for open quantum systems

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