Results 181 to 190 of about 3,092 (256)

Variational approach to open quantum systems with long-range competing interactions. [PDF]

Commun Phys
Hryniuk DA, Szymańska MH.
europepmc   +1 more source

Maximum Stability Point Tracking Stabilizes Wide‐Bandgap Mixed‐Halide Perovskite Solar Cells

Advanced Energy Materials, EarlyView.
A maximum stability point tracking (MSPT) strategy suppresses charge trapping‐induced halide segregation, enabling wide‐bandgap perovskite solar cells to achieve significantly enhanced operational stability compared to conventional maximum power point tracking (MPPT).
Seongheon Kim, Geon Kim, Taeeon Kim, Kwang Seop Shin, Jongchan Kim, Mansoo Choi, Yun Seog Lee, Namyoung Ahn   +7 more
wiley   +1 more source

QuPepFold: A python package for hybrid quantum-classical protein folding simulations with CVaR-optimized VQE. [PDF]

PLoS One
Uttarkar A, Niranjan V, Saxena A, Kumar V.   +3 more
europepmc   +1 more source

Beyond the Gold Standard: Towards Industrially Viable Electrodes for Durable Perovskite Solar Cells

Advanced Energy Materials, EarlyView.
Transparent and opaque electrode materials are mapped by raw material cost per 1 m2 electrode area and retained median device efficiency after heat–light ageing. FTO offers a lower‐cost and more stable alternative to ITO, while Cr/Al provides the lowest‐cost rear electrode investigated with Au‐like stability and substantially improved durability ...
Tino Lukas, Manuel Kober‐Czerny, Ali Reza Nazari Pour, James McGettrick, Georgios Loukeris, Clemens Baretzky, Shuaifeng Hu, Junke Wang, Chia‐Yu Chang, Sam Teale, Bowei Li, Trystan M. Watson, Martin Stolterfoht, Robert L. Z. Hoye, Philippe Holzhey, Lukas Wagner, Markus Kohlstädt, Henry J. Snaith   +17 more
wiley   +1 more source

Selected Configuration Interaction Using Time-Evolved Population Statistics. [PDF]

J Chem Theory Comput
Weaving T, Mingare A, Ralli A, Coveney PV.   +3 more
europepmc   +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

QRGEC: quantum reinforcement learning with golden jackal optimization for resilient edge cloud coordination in internet computing. [PDF]

Sci Rep
Lella KK, Krishna MSR.
europepmc   +1 more source

Exploring Quantum Support Vector Regression for Predicting Hydrogen Storage Capacity of Nanoporous Materials

Advanced Intelligent Discovery, EarlyView.
In this study we employed support vector regressor and quantum support vector regressor to predict the hydrogen storage capacity of metal–organic frameworks using structural and physicochemical descriptors. This study presents a comparative analysis of classical support vector regression (SVR) and quantum support vector regression (QSVR) in predicting ...
Chandra Chowdhury
wiley   +1 more source

Noise-induced shallow circuits and the absence of barren plateaus. [PDF]

Nat Phys
Mele AA, Angrisani A, Ghosh S, Khatri S, Eisert J, Stilck França D, Quek Y.   +6 more
europepmc   +1 more source

Limitations of Foundation Models in Energy Materials Simulations: A Case Study in Polyanion Sodium Cathode Materials

Advanced Intelligent Discovery, EarlyView.
Several simulation techniques are used to explore static and dynamic behavior in polyanion sodium cathode materials. The study reveals that universal machine learning interatomic potentials (MLIPs) struggle with system‐specific chemistry, emphasizing the need for tailored datasets.
Martin Hoffmann Petersen, Chiku Parida, Jonas Busk, Jin Hyun Chang, Arghya Bhowmik, Juan Maria Garcia Lastra   +5 more
wiley   +1 more source