Results 111 to 120 of about 2,792,267 (292)

Active learning of ternary alloy structures and energies

npj Computational Materials
Machine learning models with uncertainty quantification have recently emerged as attractive tools to accelerate the navigation of catalyst design spaces in a data-efficient manner.
Gaurav Deshmukh, Noah J. Wichrowski, Nikolaos Evangelou, Pushkar G. Ghanekar, Siddharth Deshpande, Ioannis G. Kevrekidis, Jeffrey Greeley   +6 more
doaj   +1 more source

Geometrical and thermodynamic stability of govaniadine scaffold adducts with dopamine receptor D1

Results in Chemistry
Govaniadine, an isoquinoline alkaloid first isolated from Corydalis govaniana Wall., has been reported to possess multiple biological properties. Its potential as a possible dopamine receptor D1 modulator has been assessed in this research work along ...
Ram Lal Swagat Shrestha, Binita Maharjan, Timila Shrestha, Bishnu Prasad Marasini, Jhashanath Adhikari Subin   +4 more
doaj   +1 more source

Advanced Manufacturing of Composite‐Based Systems for Energy Applications

Advanced Materials Technologies, EarlyView.
Advanced manufacturing enables the integration of polymers, ceramics, metal oxides, and composites into architected microstructures with tailored transport pathways. By coupling material selection, manufacturing strategy, and structural design, multifunctional energy systems can simultaneously improve electrochemical performance, thermal management ...
Sri Vaishnavi Thummalapalli, Dhanush Patil, Libin Yang, M. Taylor Sobczak, Anshul Kulkarni, Xiao Sun, Arunachalam Ramanathan, Tiantian Li, Ramaraja P. Ramasamy, Jason J. Locklin, Yanyu Chen, Xianqiao Wang, Arunachala Mada Kannan, Kenan Song   +13 more
wiley   +1 more source

Ab initio study of HfPdY (Y = Si, Ge, Sn): insights into electronic, optical, and thermoelectric behavior

Discover Chemistry
This work presents a comprehensive first-principles investigation of the structural, electronic, optical, and thermoelectric properties of half-Heusler alloys HfPdX (X = Si, Ge, Sn) using density functional theory within the generalized gradient ...
Rilwan O. Balogun, I. Otete, C. A. Ejelonu, Akudo P. Ijezie, Edith Ofor, M. I. Babalola   +5 more
doaj   +1 more source

Review on Clustering and Aggregation Modeling Methods for Distribution Networks with Large-Scale DER Integration

Energies
As the global response to climate change and energy crises accelerates, the large-scale integration of heterogeneous distributed energy resources (DERs) is rapidly transforming traditional passive distribution networks into active distribution networks ...
Ye Yang, Yetong Luo, Jingrui Zhang
doaj   +1 more source

Spatial Stiffness Programming in Single‐Filament Material Extrusion Through Data‐Driven Thermal Foaming

Advanced Materials Technologies, EarlyView.
Single‐filament material extrusion enables spatial stiffness programming through locally controlled thermal foaming of TPU. A data‐driven G‐code framework tunes porosity from 15.7% to 40.7% and hardness from 90 to 63 Shore A within and across layers. Monolithic hands and soft actuators consequently achieve distinct programmed motions without material ...
Rosanna Rifino, Gianni Stano, Mahdi Bodaghi, Gianluca Percoco   +3 more
wiley   +1 more source

First-Order Conditions for C0,1 Constrained vector optimization [PDF]

For a Fritz John type vector optimization problem with C0,1 data we define different type of solutions, give their scalar characterizations applying the so called oriented distance, and give necessary and sufficient first order optimality conditions in ...
Rocca Matteo, Ginchev Ivan, Guerraggio Angelo   +2 more
core  

Structure-Based Discovery of TEAD Protein Inhibitors Targeting the Hippo Pathway in Cancer: An Integrative Computational Study

Chemistry Proceedings
The TEA domain (TEAD) transcription factors are important parts of the Hippo signaling cascade and are important therapeutic targets in cancer research because they help control cell growth, avoid apoptosis, and cause tumors to form.
Purva R. Borkar, Rahul D. Jawarkar, Pravin N. Khatale, Pramod V. Burakle   +3 more
doaj   +1 more source

Chalcogen Alloy‐Engineered Te2Se/Si Heterojunctions for Low‐Noise Complementary Metal‐Oxide Semiconductor‐Compatible Short‐Wave Infrared Imaging

Advanced Optical Materials, EarlyView.
A Te2Se/Si heterojunction designed through atomistic simulations reduces oxide‐related traps, dark current, and noise compared with pure tellurium devices. This CMOS‐compatible platform enables short‐wave infrared detection and high‐contrast imaging in a 14 × 14 array, highlighting a scalable strategy for robust, low‐noise SWIR photodetectors and image
Byeongjin Park, Sieun Yun, Seock‐Jin Jeong, Euiyoung Choi, Min Cheol Kim, Jun Woo Kim, Seongmo Kang, Jiwoo Kim, Jongwon Yoon, Jaejun Jo, Hyun‐Soo Ra, Soon‐Yong Kwon, Han Seul Kim, Yonghun Kim   +13 more
wiley   +1 more source

Least Squares Fitting of Chacón-Gielis Curves by the Particle Swarm Method of Optimization [PDF]

Ricardo Chacón generalized Johan Gielis's superformula by introducing elliptic functions in place of trigonometric functions. In this paper an attempt has been made to fit the Chacón-Gielis curves (modified by various functions) to simulated data by the ...
Mishra, SK
core