Results 181 to 190 of about 14,981 (281)

Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters. [PDF]

NPJ Comput Mater
Schmitz NF, Ploumhans B, Herbst MF.
europepmc   +1 more source

Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models. [PDF]

J Chem Theory Comput, 2023
Huang Z, Zhao S, Cieplak P, Duan Y, Luo R, Wei H.   +5 more
europepmc   +1 more source

Efficient Deconvolution in Populational Inverse Problems

International Journal for Numerical Methods in Engineering, Volume 127, Issue 9, 15 May 2026.
ABSTRACT This work is focused on the inversion task of inferring the distribution over parameters of interest, leading to multiple sets of observations. The potential to solve such distributional inversion problems is driven by the increasing availability of data, but a major roadblock is blind deconvolution, arising when the observational noise ...
Arnaud Vadeboncoeur, Mark Girolami, Andrew M. Stuart   +2 more
wiley   +1 more source

Electrochemical Detection of Thrombin Activity Using an Electrogenic Substrate: Toward Rapid Coagulation Monitoring

ChemElectroChem, Volume 13, Issue 9, 5 May 2026.
Measuring thrombin activity provides critical information about coagulation health. A voltammetry technique was developed to monitor thrombin activity rapidly on a screen‐printed gold electrode. Thrombin selectively cleaves the bond between para‐nitroaniline (pNA) and a tri‐peptide substrate. pNA cleavage is monitored electrochemically by measuring its
Sina Ardalan, Anna Ignaszak
wiley   +1 more source

AmberTorchPB: A Unified Framework for Poisson-Boltzmann-Based Reaction Field Energy Calculation via Tensor Computation. [PDF]

J Chem Theory Comput
Wu Y, Wang Q, Jiang R, Luo R.
europepmc   +1 more source

Dual‐Site Ru Single‐Atoms and RuP Nanoclusters on N, P, and B Co‐Doped Porous Carbon for Efficient Alkaline HER and AEM Water Electrolysis

Advanced Functional Materials, Volume 36, Issue 36, 4 May 2026.
Ru single atoms and RuP nanoclusters are co‐anchored in N, P, and B co‐doped porous carbon nanospheres via in situ carbonization/phosphidation of a boronate polymer precursor. RuP activates water, while nearby Ru single atoms accelerate H2 formation through H* transfer. The catalyst delivers low overpotential and high durability in alkaline HER and AEM
Xiaohong Wang, Juguo Dai, Dongxu Li, Jianghua Wu, Hucheng Fu, Yiting Xu, Xueqiang Qi, Qian Xue, Yanbin Shen, Xiaoqing Pan, Conghui Yuan, Shuifen Xie, Andreu Cabot, Lizong Dai   +13 more
wiley   +1 more source

Comprehensively investigating pharmacokinetics and metabolic fate of andrographolide in rats by liquid chromatography/mass spectrometry-based approach. [PDF]

RSC Adv
Sun X, Zhang Y, Shang Z, Dou L, Wang T, Qiu J, Chen S.   +6 more
europepmc   +1 more source

Heterogeneity in convergence behaviour of the single-step SNP-BLUP model across different effects and animal groups. [PDF]

Genet Sel Evol, 2023
Słomian D, Żukowski K, Szyda J.
europepmc   +1 more source

Scaling up Battery‐Electrode Drying from Lab to Pilot Scale: Match the Drivers, Not the Set Points

Batteries &Supercaps, Volume 9, Issue 5, May 2026.
Ramping up electrode production for lithium‐ion batteries is challenging, as drying parameters from lab or pilot machines often fail to transfer to industrial dryers. A physics‐based model couples air‐condition and drying behavior to predict drying kinetics.
Max‐Wolfram von Horstig, Julian Borho, Jonas Mohacsi, Philip Scharfer, Peter Michalowski, Wilhelm Schabel, Arno Kwade   +6 more
wiley   +1 more source

[¹⁸F]Fluoronicotinic-Acid-Conjugated Folate as a Novel Candidate Positron Emission Tomography Tracer for Inflammation. [PDF]

ACS Omega
Zhuang X, Kunnas J, Ekwe D, Bakay E, Dillemuth P, Liljenbäck H, Iqbal I, Rajander J, Low PS, Knuuti J, Rosenholm JM, Saraste A, Roivainen A, Li XG.   +13 more
europepmc   +1 more source