Results 151 to 160 of about 1,165,644 (258)

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

Accurate and Affordable Vibrational Spectra of Large Molecules: Primary, Auxiliary, and Spectator Modes in a Perturb-then-Diagonalize Framework. [PDF]

J Chem Theory Comput
Barone V, Lazzari F, Mendolicchio M.
europepmc   +1 more source

Zwitterionic Self‐Assembled Monolayer for Simultaneous Noise Suppression and Hole Extraction in High‐Performance Near‐Infrared Organic Photodetectors

Advanced Functional Materials, EarlyView.
This study presents a new hole transporting material (HTM) mechanism for self‐assembled monolayers in near‐infrared organic photodetectors. The formation of zwitterions induces a strong electric field that significantly increases the work function of HTM‐coated indium tin oxide substrates. The devices exhibit low dark current and noise, along with high
Jiyoung Shin, Gyeong Min Lee, Juyeon Shin, Jaewoong Kim, Tae Hyuk Kim, Do Yeon Kim, Myeong In Kim, Kyeounghak Kim, Jae Won Shim, In Hwan Jung   +9 more
wiley   +1 more source

One Earth + One Health: An Agile, Evolutionary, System-of-Systems Convergence Paradigm. [PDF]

Environ Sci Technol
Little JC, Kaaronen RO, Muthukrishna M, Elsawah S, Bennett MS, Khayal I, Hukkinen JI, Barton CM, Jakeman AJ, Farid AM.   +9 more
europepmc   +1 more source

Infrared Nanocrystals for Space Application: Hardness to Irradiations

Advanced Functional Materials, EarlyView.
This article investigates infrared HgTe nanocrystals under X‐ray and ion irradiation, revealing remarkable radiation hardness. It uncovers distinct degradation mechanisms and shows that the nanomaterial outperforms integrated electronics. The results position colloidal nanocrystals as promising candidates for resilient space and harsh‐environment ...
Alexandre Neyret, Dario Mastrippolito, Bingbing Xia, Adrien Khalili, Maxime Lebreton, Giorgia Strobbia, Albin Colle, Marco Paye, Mariarosa Cavallo, Erwan Bossavit, Claire Abadie, Yoann Prado, Debora Pierucci, Victor Parahyba, Francois Coursaget, David Darson, Emrick Briand, Ian Vickridge, Stephane Demiguel, Sebastien Massenot, Jean‐Marc Belloir, Vincent Goiffon, Emmanuel Lhuillier   +22 more
wiley   +1 more source

Accurate Core-Level Ionization Energies from an Affordable Second-Order Approach. [PDF]

J Chem Theory Comput
Mester D, Kállay M.
europepmc   +1 more source

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Stacking‐Engineered Magnonic Topology and Transport in Honeycomb Homobilayers

Advanced Functional Materials, EarlyView.
ABSTRACT Topological magnons have emerged as a promising platform for dissipationless bosonic transport. However, a straightforward and effective strategy to engineer such topological states in real materials has yet to be fully realized. Here, a general scheme for controlling magnonic topological states via stacking engineering in van der Waals ...
Xiaoran Feng, Yingxi Bai, Bo Yuan, Ying Dai, Baibiao Huang, Chengwang Niu, Xiaotian Wang   +6 more
wiley   +1 more source

Linear system of cubic forms with base locus of 5 points

Tạp chí Khoa học và Công nghệ
Studying a variety through a linear system of homogenous forms with a base locus is a method that has many advantages not only for understanding important geometric properties but also the ability to accurately evaluate many invariants of the variety ...
Nguyen Chanh Tu, Doan Xuan Canh
doaj  

Beyond computational equivalence: the behavioral inference principle for machine consciousness. [PDF]

Neurosci Conscious
Palminteri S, Wu CM.
europepmc   +1 more source