Collection 05 March 2025

Top 25 Chemistry and Materials Science Articles of 2024

This collection highlights the most downloaded* Nature Communications papers in chemistry and materials science published in 2024. Featuring authors from around the world, these papers highlight valuable research from an international community.

You can also check out the Top 25 within various subject areas.

*Data obtained from SN Insights, which is based on Digital Science’s Dimensions.

Top articles

The first demonstration of entirely roll-to-roll fabricated perovskite solar cell modules under ambient room conditions

The translation of perovskite solar cells to large-area devices fabricated by industry-relevant manufacturing methods remains a critical challenge. Here, authors report solar modules with serially-interconnected cells produced entirely by industrial roll-to-roll printing under ambient conditions.
- Hasitha C. Weerasinghe
- Nasiruddin Macadam
- Doojin Vak
ArticleOpen Access12 Mar 2024 Nature Communications
DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

Proteins often function by changing conformations upon ligand binding. Efficient structural modelling of these interactions, crucial for drug discovery, is limited: here the authors address this with DynamicBind, a diffusion-based deep generative model.
- Wei Lu
- Jixian Zhang
- Shuangjia Zheng
ArticleOpen Access5 Feb 2024 Nature Communications
Lithium-ion battery components are at the nexus of sustainable energy and environmental release of per- and polyfluoroalkyl substances

A new class of PFAS (bis-perfluoroalkyl sulfonamides) used in lithium-ion batteries have been released to the environment internationally. This places lithium-ion batteries at the nexus of CO2 reduction and release of recalcitrant aquatic contaminants.
- Jennifer L. Guelfo
- P. Lee Ferguson
- Marzieh Shojaei
ArticleOpen Access8 Jul 2024 Nature Communications
Physics-informed neural network for lithium-ion battery degradation stable modeling and prognosis

Reliable lithium-ion battery health assessment is vital for safety. Here, authors present a physics-informed neural network for accurate and stable state-of-health estimation, overcoming challenges of varied battery types and usage conditions.
- Fujin Wang
- Zhi Zhai
- Xuefeng Chen
ArticleOpen Access21 May 2024 Nature Communications
Biocomposite thermoplastic polyurethanes containing evolved bacterial spores as living fillers to facilitate polymer disintegration

Plastic pollution severely threatens the resilience of nature. Here, the authors utilize the spore-forming, polymer-degrading bacteria, Bacillus subtilis, as a living filler to develop biocomposite thermoplastic polyurethane with improved mechanical properties and biodegradation.
- Han Sol Kim
- Myung Hyun Noh
- Jonathan K. Pokorski
ArticleOpen Access30 Apr 2024 Nature Communications
Bioinspired structural hydrogels with highly ordered hierarchical orientations by flow-induced alignment of nanofibrils

Natural materials can combine strength and toughness, but achieving similar well-ordered structures for synthetic materials is challenging. Here, the authors report hydrogels prepared by flow-induced alignment of nanofibrils, with anisotropic structure and good mechanical properties.
- Shuihong Zhu
- Sen Wang
- Youhui Lin
ArticleOpen Access2 Jan 2024 Nature Communications
De novo generation of multi-target compounds using deep generative chemistry

Polypharmacology drugs are compounds designed to inhibit multiple protein targets. Here, authors use recent advances in AI to rapidly generate polypharmacology compounds against any pair of protein targets, experimentally validating numerous compounds targeting MEK1 and mTOR.
- Brenton P. Munson
- Michael Chen
- Trey Ideker
ArticleOpen Access6 May 2024 Nature Communications
Electric vehicle battery chemistry affects supply chain disruption vulnerabilities

Electric vehicle battery supply chains are currently vulnerable to supply disruptions in China, but research shows that the cumulative effect of multiple supply chain steps creates additional vulnerabilities across multiple critical battery minerals.
- Anthony L. Cheng
- Erica R. H. Fuchs
- Jeremy J. Michalek
ArticleOpen Access8 Mar 2024 Nature Communications
An artificial intelligence accelerated virtual screening platform for drug discovery

The authors in this work introduce RosettaVS, an AI-accelerated open-source drug discovery platform. They apply this tool to multi-billion compound libraries, where it was able to identify compounds that bind important targets KLHDC2 and Na_V1.7.
- Guangfeng Zhou
- Domnita-Valeria Rusnac
- Frank DiMaio
ArticleOpen Access5 Sep 2024 Nature Communications
Prospective de novo drug design with deep interactome learning

The use of data-driven generative models for drug design is challenging due to the scarcity of data. Here, the authors introduce a “zero-shot" generative deep model to enable the generation of molecules by both structure- and ligand-based drug design and apply it to design PPARγ agonists with desired properties.
- Kenneth Atz
- Leandro Cotos
- Gisbert Schneider
ArticleOpen Access22 Apr 2024 Nature Communications
AlphaFold predictions of fold-switched conformations are driven by structure memorization

Studies on fold-switching proteins using AlphaFold reveal that the tool associates sequences of some proteins with structures it memorized during training, explaining its failure to predict correct structures of some recently characterized proteins.
- Devlina Chakravarty
- Joseph W. Schafer
- Lauren L. Porter
ArticleOpen Access24 Aug 2024 Nature Communications
Radiative cooling and indoor light management enabled by a transparent and self-cleaning polymer-based metamaterial

Transparent roofs offer a solution for harnessing natural light in sustainable buildings. Here, authors demonstrate a polymer-based metamaterial with micro-pyramid surface structures that diffuses sunlight while offering passive cooling and self-cleaning properties.
- Gan Huang
- Ashok R. Yengannagari
- Bryce S. Richards
ArticleOpen Access7 May 2024 Nature Communications
A dual diffusion model enables 3D molecule generation and lead optimization based on target pockets

Structure-based generative chemistry is crucial in computer-aided drug discovery. Here, authors propose PMDM, a conditional generative model for 3D molecule generation tailored to specific targets. Extensive experiments demonstrate that PMDM can effectively generate rational bioactive molecules
- Lei Huang
- Tingyang Xu
- Hengtong Zhang
ArticleOpen Access26 Mar 2024 Nature Communications
Interfacial self-healing polymer electrolytes for long-cycle solid-state lithium-sulfur batteries

Low ion conductivity, large interfacial resistance, and dendrite growth hinder the practical use of solid-state batteries. Here, the authors introduce a self-healing poly(ether-urethane)-based solid-state polymer electrolyte to address these issues, resulting in high performance solid-state lithium-sulfur batteries.
- Fei Pei
- Lin Wu
- Yunhui Huang
ArticleOpen Access8 Jan 2024 Nature Communications
DCAF1-based PROTACs with activity against clinically validated targets overcoming intrinsic- and acquired-degrader resistance

Targeted protein degradation (TPD) is a key modality for drug discovery. Here the authors present the discovery and analysis of reversible DCAF1-PROTACs, which show efficacy in cellular environments resistant to VHL-PROTACs or with acquired resistance to CRBN-PROTACs.
- Martin Schröder
- Martin Renatus
- Claudio R. Thoma
ArticleOpen Access4 Jan 2024 Nature Communications
C-H-activated Csp²-Csp³ diastereoselective gridization enables ultraviolet-emitting stereo-molecular nanohydrocarbons with mulitple H···H interactions

Gridization is useful for creating multifunctional organic semiconductors. Here, the authors report a C-H activatived gridization to synthesize UV-emitting molecular nanohydrocarbon, setting high external quantum efficiency for hydrocarbon-based UV-OLEDs.
- Ying Wei
- Chunxiao Zhong
- Wei Huang
ArticleOpen Access27 Jun 2024 Nature Communications
Thermal runaway prevention through scalable fabrication of safety reinforced layer in practical Li-ion batteries

The authors present a scalable method for implementing a thermo-responsive safety reinforced layer (SRL) in batteries, which enables immediate shutdown during internal short circuits and reduces the risk of overheating and explosions.
- In Taek Song
- Joonkoo Kang
- Kihwan Kim
ArticleOpen Access27 Sep 2024 Nature Communications
A solid-state lithium-ion battery with micron-sized silicon anode operating free from external pressure

Applying high stack pressure is primarily done to address the mechanical failure issue of solid-state batteries. Here, the authors propose a mechanical optimization strategy involving elastic electrolyte to realize solid-state batteries operating without external pressurizing.
- Hui Pan
- Lei Wang
- Haoshen Zhou
ArticleOpen Access13 Mar 2024 Nature Communications
Additive manufacturing of an ultrastrong, deformable Al alloy with nanoscale intermetallics

Commercial high-strength Al alloys often suffer from cracking during additive manufacturing. Here, the authors present an additively manufactured, a strong and plastically deformable Al alloy with heterogeneous nanoscale intermetallics.
- Anyu Shang
- Benjamin Stegman
- Xinghang Zhang
ArticleOpen Access15 Jun 2024 Nature Communications
Unusual Sabatier principle on high entropy alloy catalysts for hydrogen evolution reactions

The advancement of high entropy alloy development is both rapid and challenging. Here, the authors discover an unusual Sabatier principle operating on the high entropy alloy surface, which leads to a notable enhancement in catalytic activity for hydrogen evolution reactions.
- Zhi Wen Chen
- Jian Li
- Qing Jiang
ArticleOpen Access8 Jan 2024 Nature Communications
Natural diversity screening, assay development, and characterization of nylon-6 enzymatic depolymerization

Polyamides (PAs) or nylons are types of plastics with wide applications, but due to their accumulation in the environment, strategies for their deconstruction are of interest. Here, the authors screen 40 potential nylon-hydrolyzing enzymes (nylonases) using a mass spectrometry-based approach and identify a thermostabilized N-terminal nucleophile hydrolase as the most promising for further development, as well as crucial targets for progressing PA6 enzymatic depolymerization.
- Elizabeth L. Bell
- Gloria Rosetto
- Gregg T. Beckham
ArticleOpen Access9 Feb 2024 Nature Communications
Spider-silk-inspired strong and tough hydrogel fibers with anti-freezing and water retention properties

Hydrogel fibres have potential in a range of applications such as flexible electronics, but achieving the desired mechanical properties can be challenging. Here, the authors report spider silk-inspired hydrogel fibres with tuneable mechanical properties suitable for flexible electronics.
- Shaoji Wu
- Zhao Liu
- Yurong Yan
ArticleOpen Access24 May 2024 Nature Communications
Solar-driven membrane separation for direct lithium extraction from artificial salt-lake brine

An efficient and cost-effective Mg/Li separation process is necessary for lithium extraction from Salt Lake brines. Inspired by the mangroves, authors developed a direct lithium extraction method from Salt Lake brines through the synergistic effect of an ion separation membrane and a solar evaporator.
- Shenxiang Zhang
- Xian Wei
- Jian Jin
ArticleOpen Access3 Jan 2024 Nature Communications
Facilitating alkaline hydrogen evolution reaction on the hetero-interfaced Ru/RuO₂ through Pt single atoms doping

Exploring an active and cost-effective catalyst for alkaline hydrogen evolution reaction remains elusive to date. Here, the authors report the platinum single-atoms doped ruthenium/ruthenium oxides showing distinctly enhanced catalytic performance.
- Yiming Zhu
- Malte Klingenhof
- Jiwei Ma
ArticleOpen Access16 Feb 2024 Nature Communications
A Ce-CuZn catalyst with abundant Cu/Zn-O_V-Ce active sites for CO₂ hydrogenation to methanol

Carbon dioxide hydrogenation is an important industrial reaction. Here, the authors design a CeCuZn catalyst through a metal organic framework template for CO₂ hydrogenation to methanol with excellent methanol yield and stability.
- Runping Ye
- Lixuan Ma
- Jian Liu
ArticleOpen Access9 Mar 2024 Nature Communications

Top 25 Chemistry and Materials Science Articles of 2024

Top articles

The first demonstration of entirely roll-to-roll fabricated perovskite solar cell modules under ambient room conditions

DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

Lithium-ion battery components are at the nexus of sustainable energy and environmental release of per- and polyfluoroalkyl substances

Physics-informed neural network for lithium-ion battery degradation stable modeling and prognosis

Biocomposite thermoplastic polyurethanes containing evolved bacterial spores as living fillers to facilitate polymer disintegration

Bioinspired structural hydrogels with highly ordered hierarchical orientations by flow-induced alignment of nanofibrils

De novo generation of multi-target compounds using deep generative chemistry

Electric vehicle battery chemistry affects supply chain disruption vulnerabilities

An artificial intelligence accelerated virtual screening platform for drug discovery

Prospective de novo drug design with deep interactome learning

AlphaFold predictions of fold-switched conformations are driven by structure memorization

Radiative cooling and indoor light management enabled by a transparent and self-cleaning polymer-based metamaterial

A dual diffusion model enables 3D molecule generation and lead optimization based on target pockets

Interfacial self-healing polymer electrolytes for long-cycle solid-state lithium-sulfur batteries

DCAF1-based PROTACs with activity against clinically validated targets overcoming intrinsic- and acquired-degrader resistance

C-H-activated Csp²-Csp³ diastereoselective gridization enables ultraviolet-emitting stereo-molecular nanohydrocarbons with mulitple H···H interactions

Thermal runaway prevention through scalable fabrication of safety reinforced layer in practical Li-ion batteries

A solid-state lithium-ion battery with micron-sized silicon anode operating free from external pressure

Additive manufacturing of an ultrastrong, deformable Al alloy with nanoscale intermetallics

Unusual Sabatier principle on high entropy alloy catalysts for hydrogen evolution reactions

Natural diversity screening, assay development, and characterization of nylon-6 enzymatic depolymerization

Spider-silk-inspired strong and tough hydrogel fibers with anti-freezing and water retention properties

Solar-driven membrane separation for direct lithium extraction from artificial salt-lake brine

Facilitating alkaline hydrogen evolution reaction on the hetero-interfaced Ru/RuO₂ through Pt single atoms doping

A Ce-CuZn catalyst with abundant Cu/Zn-O_V-Ce active sites for CO₂ hydrogenation to methanol

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