Results 181 to 190 of about 41,596 (260)

Unveiling Mechanisms of SEI Formation and Sodium Loss in Sodium Batteries via Interface Reactor Sampling

Advanced Science, EarlyView.
An “Interface Reactor” strategy boosts simulation stability by 2–3 orders of magnitude, enabling stable 100 ns molecular dynamics of electrode‐electrolyte interfaces. Distinct SEI formation mechanisms are revealed: mixed co‐formation in carbonates versus surface‐energy‐controlled NaF crystallization in ethers. Metadynamics simulations further elucidate
Zhoulin Liu, Ziliang Wang, Zherui Chen, Jianchun Sha, Fengzijun Pan, Pingyang Zhang, Yinghe Zhang   +6 more
wiley   +1 more source

Exploring Conformational Transitions of Adenine RNA Dimer via Machine Learning Potentials. [PDF]

J Chem Theory Comput
Medrano Sandonas L, Tolmos Nehme M, Cofas-Vargas LF, Olivos-Ramirez GE, Cuniberti G, Poblete S, Poma AB.   +6 more
europepmc   +1 more source

CLRe: A Synergistic Dual‐Engine Framework for One‐Step Retrosynthesis Prediction

Advanced Science, EarlyView.
CLRe uses a contrastive difficulty score to order pretrained seq2seq fine‐tuning for retrosynthesis. Reaction embeddings define the ranking score, and a cumulative easy‐to‐hard schedule expands from the easiest subset to the full training set while earlier examples remain active.
Tianhao Su, Xitao Wang, Musen Li, Guanhua Qin, Shunbo Hu, Tong‐Yi Zhang   +5 more
wiley   +1 more source

Assessing Zn₁₂O₁₂ nanocage for the elimination of ciprofloxacin from drinking water using DFT simulations. [PDF]

Sci Rep
Ali Q, Khan H, Khan S, Alam M, Shah A, AlAsmari AF, Alasmari F, Khan M.   +7 more
europepmc   +1 more source

The Natural Product Corramycin Acts as a DNA Gyrase Poison and Overcomes Fluoroquinolone Resistance in Mycobacterium tuberculosis

Advanced Science, EarlyView.
Corramycin, a myxobacterial natural product antibiotic, exhibits potent bactericidal activity against multidrug‐resistant Mycobacterium tuberculosis. The compound hijacks bacterial transporters such as BacA and OppABCD to enter the cell and inhibits DNA synthesis through a previously unrecognized mode of DNA gyrase poisoning, locking the enzyme in an ...
Franziska Fries, Jennifer Herrmann, Michael Dal Molin, Yaëlle Wormser, Timo Risch, Yunsheng Gao, Gareth Prosser, Francesca Gubellini, Ariel Mechaly, Joshua B. Wallach, Anthony Castro, Arka Banerjee, Sari Rasheed, Alexander Horn, Mathias Müsken, Michael Kurz, Lindsay Sonnenkalb, Viola Dreyer, Stefan Niemann, Sönke Andres, Dirk Schnappinger, Uli Kazmaier, Norbert Reiling, Rolf Müller, Jan Rybniker, Stéphanie Petrella   +25 more
wiley   +1 more source

Theoretical Insights into the Stability and Electronic Properties of Sc₃N@C₇₄. [PDF]

ACS Omega
Gu YX, Wan JY, Gao BQ, Li DH, Li MY, Guo Y.   +5 more
europepmc   +1 more source

Flat Bands Induced by Non‐Collinear Antiferromagnetism in CoBi2Te4

Advanced Science, EarlyView.
Flat bands emerge at the edges of intrinsically non‐collinear antiferromagnetic CoBi2Te4 two‐septuple layers through the interplay of spin–orbit coupling–driven band inversion and non‐collinear antiferromagnetism, uncovering a previously unexplored mechanism for flat‐band formation and opening new opportunities for strongly correlated quantum states ...
Ziyuan Zhao, Yuefeng Yin, Jinxing Gu, Mark T. Edmonds, Nikhil V. Medhekar   +4 more
wiley   +1 more source

Theoretical Calculation Study of Nanomaterials. [PDF]

Nanomaterials (Basel)
Duan Y, Halley JW.
europepmc   +1 more source