Results 161 to 170 of about 383,310 (333)

An Electrically Conducting Water‐based Reversible Adhesive

Advanced Electronic Materials, EarlyView.
A water‐based reversible glue is demonstrated. The glue has electrical properties similar to other conducting adhesives but can detach after an alkaline wash. Metal fillers are added to an aqueous mixture of polymer nanoparticles synthesized by emulsion polymerization. The nanoparticles are stabilized by poly(acrylic acid) chains bonded to them. The pH‐
Bassam A. Aljohani, Ama B. Asiedu‐Asante, Adriana Sierra‐Romero, Katarina Novakovic, Volker Pickert, Mark Geoghegan   +5 more
wiley   +1 more source

3D Interconnected Zn‐Ion Pathways Through Anionic Nanochannels Surrounding Bacterial Cellulose Nanofibers by Repetitive Interfacial Assembly for Aqueous Zn‐Ion Battery Separators

Advanced Energy Materials, EarlyView.
A repetitive interfacial assembly method is introduced to prepare a nanofibrillar separator with interconnected 3D anionic nanochannels for aqueous zinc‐ion batteries. The carboxylate‐rich nanochannels promote enhancements of Zn2+ ion transport and charge transfer at the electrode surface, and the 3D nanostructured hydrogels contribute to homogeneous ...
Wonseok Choi, Amith Abraham, Eun‐Ji Jang, Byoung‐In Sang, Young‑Hoon Kim, Hyung‐Kyu Lim, Bongjun Yeom   +6 more
wiley   +1 more source

SigmaFormer: Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction

AIChE Journal, EarlyView.
Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim, Silabrata Pahari, Joseph Sang‐Il Kwon   +2 more
wiley   +1 more source

A theoretical study of the limits of the acidity of carbon acids in phase transfer catalysis in water and in liquid ammonia

Open Chemistry, 2013
Alkorta Ibon, Elguero José, Gallo Roger
doaj   +1 more source

Sparse inverse covariance estimation with the lasso

, 2007
We consider the problem of estimating sparse graphs by a lasso penalty applied to the inverse covariance matrix. Using a coordinate descent procedure for the lasso, we develop a simple algorithm that is remarkably fast: in the worst cases, it solves a ...
Friedman, Jerome, Hastie, Trevor, Tibshirani, Robert   +2 more
core   +2 more sources

Advanced Experiment Design Strategies for Drug Development

Advanced Intelligent Discovery, EarlyView.
Wang et al. analyze 592 drug development studies published between 2020 and 2024 that applied design of experiments methodologies. The review surveys both classical and emerging approaches—including Bayesian optimization and active learning—and identifies a critical gap between advanced experimental strategies and their practical adoption in ...
Fanjin Wang, Anthony Harker, Mohan Edirisinghe, Maryam Parhizkar   +3 more
wiley   +1 more source

Concerted Proton and Electron Transfer in Heterogeneous Electrocatalytic CO2 Reduction

Angewandte Chemie, EarlyView.
Concerted proton‐electron transfer (CPET) enables CO2‐to‐CO conversion with significantly reduced energy cost compared to cation‐stabilized pathways. Under controlled mass transport of proton donors, CPET dominates at modest potentials. At higher overpotentials, a cation‐stabilized pathway is found to dominate.
Seonmyeong Noh, Gong Zhang, Megan Kelly, Marcel Schreier   +3 more
wiley   +2 more sources

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

AS‐pHopt: An Optimal pH Prediction Model Enhanced by Active Site of Enzymes

Advanced Intelligent Discovery, EarlyView.
To address the low accuracy of enzyme optimal pH (pHopt) prediction, this study develops active site‐based pHopt (AS‐pHopt), a prediction model enhanced by active site information and pseudo‐label prediction. Integrating key structural and physicochemical features affecting enzyme pHopt, AS‐pHopt uses Evolutionary Scale Modeling (ESM)‐2 with active ...
Wenxiang Song, Xinmin Li, Hongbo Yu, Le Xiong, Guixia Liu, Weihua Li, Yun Tang   +6 more
wiley   +1 more source

Proximity‐Induced Transfer of a Mass Tag Enables Direct Profiling of Active Matrix Metalloproteases

Angewandte Chemie, EarlyView.
A proximity‐induced, mass‐encoded activity‐based protein profiling (ABPP) approach transfers a MALDI‐detectable α‐cyano‐4‐hydroxycinnamic acid (CHCA) tag directly to active proteases. This tag enables the direct, multiplexed, and quantitative detection of enzyme activity in complex proteomes without enrichment or purification.
Lomane Berthy, Ugo Pasco, Mylene Sejalon‐Cipolla, Pierrick Bruyat, Monika Kaminska, Carole Malgorn, Fabrice Beau, Manca Osolin, Metka Novak, Barbara Breznik, Dimitris Georgiadis, Isabelle Correia, Emeline Groult, Olivier Lequin, Sarah Bregant, Yves‐Marie Pers, Daniele Noel, Robert Thai, Gilles Subra, Sonia Cantel, Laurent Devel   +20 more
wiley   +2 more sources