Results 211 to 220 of about 106,304 (285)

Large-Scale Parameter Estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation. [PDF]

J Chem Theory Comput
Bowskill DH, Tan BI, Keates A, Sugden IJ, Adjiman CS, Pantelides CC.   +5 more
europepmc   +1 more source

Powering Nanocrystal‐Based Heat Engines With Light‐Emitting Metasurfaces That Influence Their Temperature

Advanced Functional Materials, EarlyView.
Metasurfaces and other structured photonic environments can dramatically modify the absorption and/or light emission of semiconductors. However, the consequences of these changes on the temperature of the system are not well understood. The authors address this problem for colloidal nanocrystals and leverage their findings to convert light into ...
Hugo Kowalczyk, Yihao Yuan, Augustin Caillas, Amel Saidoun, Roméo Bonnet, Pascal Filloux, Emmanuel Lhuillier, Aloyse Degiron   +7 more
wiley   +1 more source

Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test. [PDF]

Acta Crystallogr B Struct Sci Cryst Eng Mater
Mayo RA, Price AJA, Otero-de-la-Roza A, Johnson ER.   +3 more
europepmc   +1 more source

Hybrid Solar Cell/Triboelectric Nanogenerator Based on Stable Two‐Dimensional Covalent Organic Frameworks

Advanced Functional Materials, EarlyView.
This study highlights the integration of stable two‐dimensional covalent organic framework (COF) films as photoactive layers in hybrid nanoenergy devices. The results demonstrate their capacity to generate electricity under both sunny and rainy conditions, showcasing versatility and resilience.
Joab D. Guerrero, Susana Ramos‐Terrón, Salvador R. G. Balestra, José M. Malagón, David Aparicio, Lucia Velasco, Asterios Charisiadis, Dooshaye Moonshiram, Margarita Darder, Pilar Aranda, Bernd Wicklein, Gustavo de Miguel, Javier Pérez‐Carvajal, Eva M. García‐Frutos   +13 more
wiley   +1 more source

Frontiers in Crystal Chemistry: Prediction of Structures and Properties. Part 1. Prediction of Crystal Structures, Methods and Applications. Prediction of the Structure of Organic Crystals.

Nihon Kessho Gakkaishi, 2002
openaire   +2 more sources

Application of Ibuprofen Sodium Dihydrate for Thermochemical Energy Storage

Advanced Functional Materials, EarlyView.
Ibuprofen sodium dihydrate is introduced as a durable organic salt hydrate for low‐temperature thermochemical energy storage, operating within 60°C–110°C with high energy density. At the material level, it delivers ∼99.9% cycling efficiency over 150 cycles without deliquescence, enabled by a dual energy‐storage mechanism coupling dehydration and phase ...
Kavin Chakravarthy Thangaraj, Hannah F. Chang, Shannon J. Lee, Mark E. Bowden, J. David Bazak, Vaithiyalingam Shutthanandan, Venkateshkumar Prabhakaran, Xiao Zhang, David M. Reed, Ajay S. Karakoti, Vijayakumar Murugesan   +10 more
wiley   +1 more source

Twin Crystal Moiré Metasurfaces for Crossing Flat‐Band Transport

Advanced Functional Materials, EarlyView.
This study introduces twin crystal moiré metasurfaces, breaking in‐plane symmetry to enable reconfigurable acoustic wave manipulation. By adjusting the twin angle and interlayer twist angle, various combinations of hyperbolic, flat bands, and elliptic states can be synthesized in the system.
Shida Fan, Chenglin Han, Kuan He, Chadi Ellouzi, Yunlong Wang, Li‐Qun Chen, Jie Sun, Zhaodong Xu, Chen Shen, Tianzhi Yang   +9 more
wiley   +1 more source

Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes. [PDF]

J Phys Chem A
Butler PWV, Hafizi R, Day GM.
europepmc   +1 more source

Model predicts structure of crystals [PDF]

Nature, 2007
openaire   +1 more source

Controlled Engineering of 2D Alkali‐Iron‐Chloride Compounds and Lateral Quantum Heterostructures Within Confined Graphene Nanoreactors

Advanced Functional Materials, EarlyView.
This work presents a programmable atomic engineering strategy for 2D materials using Å‐scale nanoreactors formed by bilayer graphene (BLG) intercalation. A new class of alkali‐iron‐chloride compounds, along with lateral heterostructures composed of monolayer alkali halides and iron chlorides, is revealed.
Haiming Sun, Qiunan Liu, Yung‐Chang Lin, Mahdi Ghorbani‐Asl, Hiroki Ago, Arkady V. Krasheninnikov, Kazu Suenaga   +6 more
wiley   +1 more source