Results 21 to 30 of about 120,383 (265)

Effects of Copper Substitution in Methylammonium-Based Perovskite Solar Cells

Engineering Proceedings, 2023
The addition of copper bromide to the perovskite precursor solutions increased the conversion efficiencies of the devices. On the other hand, the short-circuit current densities decreased with an increase in the added amounts of copper (Cu).
Riku Okumura, Takeo Oku, Atsushi Suzuki, Sakiko Fukunishi, Tomoharu Tachikawa, Tomoya Hasegawa   +5 more
doaj   +1 more source

Optimized Methodology for the Calculation of Electrostriction from First‐Principles [PDF]

Small, 2021
AbstractIn this work a new method for the calculation of the electrostrictive properties of materials using density functional theory is presented. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical responses (stress or strain) to applied electric stimulus (electric or polarization fields) to the strain ...
Daniel S. P. Tanner, Eric Bousquet, Pierre‐Eymeric Janolin   +2 more
openaire   +3 more sources

Automating first-principles phase diagram calculations [PDF]

Journal of Phase Equilibria, 2002
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on experimental input.
van de Walle, A., Ceder, G.
openaire   +3 more sources

First principles calculations to investigate magnetic tetranuclear ferrous complexes

Journal of Materials Research and Technology, 2022
Spin-crossover has been intensively studied during the last past years due to the need to improve our understanding of the phenomenon and in the hope to exploit switching for data storage at the molecular level.
Saber Gueddida, Fatma Aouaini, Sébastien Lebègue   +2 more
doaj   +1 more source

First Principles Calculation of the Entropy of Liquid Aluminum [PDF]

Entropy, 2019
The information required to specify a liquid structure equals, in suitable units, its thermodynamic entropy. Hence, an expansion of the entropy in terms of multi-particle correlation functions can be interpreted as a hierarchy of information measures.
Michael Widom, Michael Gao
openaire   +3 more sources

First Principles Calculations of the Optical Response of LiNiO₂

Condensed Matter, 2022
We discuss optical properties of layered Lithium Nickel oxide (LiNiO2), which is an attractive cathode material for realizing cobalt-free lithium-ion batteries, within the first-principles density functional theory (DFT) framework.
Veenavee Nipunika Kothalawala, Assa Aravindh Sasikala Devi, Johannes Nokelainen, Matti Alatalo, Bernardo Barbiellini, Tao Hu, Ulla Lassi, Kosuke Suzuki, Hiroshi Sakurai, Arun Bansil   +9 more
doaj   +1 more source

First-Principles Calculation of Local Atomic Polarizabilities [PDF]

The Journal of Physical Chemistry A, 2007
Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential.
T C, Lillestolen, R J, Wheatley
openaire   +2 more sources

The Thermophysical Properties of TcO₂

Crystals
Technetium-99 is a highly radioactive isotope with a long half-life that is common in nuclear waste. It volatizes at a low temperature, which poses a significant challenge to the clean-up and containment processes.
Hong Zhong, Jason Lonergan, John S. McCloy, Scott P. Beckman   +3 more
doaj   +1 more source

Genomic Diversity and Clinical Variability in Pediatric Primary Cutaneous Anaplastic Large Cell Lymphoma: A Case Series

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Primary cutaneous anaplastic large cell lymphoma (pcALCL) is a rare pediatric CD30‐positive T‐cell lymphoproliferative disorder with an excellent prognosis, but its genomic drivers are poorly defined. We report three children with skin‐limited disease demonstrating striking molecular heterogeneity, including NPM::ALK, NUP214::FRK, and a novel ...
Shoshana Greenberger, Efrat Bar‐Ilan, Victoria Marcu, Evgeny Grishin, Rinat Yacobi, Aviv Barzilai, Hana Golan, Assaf Arie Barg   +7 more
wiley   +1 more source

Feasibility and Safety of Somato‐Cognitive Coordination Therapy for Cerebellar Ataxia Following Pediatric Brain Tumor Treatment

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Cerebellar ataxia after pediatric brain tumor treatment can cause persistent gait, balance, and speech impairment, yet no established rehabilitation strategy exists. Somato‐cognitive coordination therapy (SCCT) is a virtual reality–guided intervention designed to promote sensorimotor integration through visually constrained reaching
Masanobu Takeuchi, Takashi Matsuzawa, Jun Yamanishi, Masahiro Yoshitomi, Junji Ikeda, Shin‐Ichi Tsujimoto, Yasuteru Yamaguchi, Norio Shiba, Dhroov Pathare, Ayumi Kato, Masahiko Hara   +10 more
wiley   +1 more source