Results 181 to 190 of about 1,276,956 (323)

Positronium Atoms Solvated in Liquid Alcohols: A Multicomponent Quantum Mechanics/Molecular Mechanics Approach. [PDF]

J Phys Chem B
Martins L, Bergami M, Charry J, Reyes A, Coutinho K, Varella MTDN.   +5 more
europepmc   +1 more source

A Study on Orbital Mechanics [PDF]

International Journal of Trend in Scientific Research and Development, 2018
N. Gayathri, S. Mahalakshmi
openaire   +1 more source

Electric Field‐Dependent Conductivity as Probe for Charge Carrier Delocalization and Morphology in Organic Semiconductors

Advanced Functional Materials, EarlyView.
Applying a high electric field to a doped organic semiconductor heats up the charge carrier distribution beyond the lattice temperature, enhancing conductivity. It is shown that the associated effective temperature can be used to extract the effective localization length, which is a characteristic length scale of charge transport and provides ...
Morteza Shokrani, Felix Maximilian Graf, Anton Kompatscher, Dennis Derewjanko, Martijn Kemerink   +4 more
wiley   +1 more source

Bridging Between Japan-Originated Inorganic Chemistry Theories and the Latest DFT Calculations. [PDF]

Molecules
Akitsu T.
europepmc   +1 more source

Indirect Band Edge and Chain‐Locked Linear Dichroism in the Quasi‐1D Van der Waals Antiferromagnet AgCrP2S6

Advanced Functional Materials, EarlyView.
AgCrP2S6 reveals a momentum‐indirect band edge (≈1.35 eV) and chain‐locked linear dichroism: the first direct transitions emerge at 1.6–1.8 eV for E||a. Resonant Raman and photoemission corroborate this assignment. In ACPS/graphene heterostructures, photocurrent turns on above ≈1.5 eV and follows the same polarization selection rules (anisotropy ≈0.53),
Oleksandr Volochanskyi, Sabrina Juergensen, Václav Valeš, Kumari Surbhi, Martin Mergl, Kseniia Mosina, Zdeněk Sofer, Jan Honolka, Patryk Kusch, Martin Kalbáč   +9 more
wiley   +1 more source

Quantum Simulation of Fractal Fracture in Amorphous Silica. [PDF]

Materials (Basel)
Morin RM, Mecholsky NA, Mecholsky JJ.
europepmc   +1 more source

Bioinspired Polypeptide Dendrimer‐Modified Thin‐Film Composite Membranes for Selective Lithium‐Magnesium Separation with DFT Insights

Advanced Functional Materials, EarlyView.
We fabricated a biomimetic dendrimer‐modified thin‐film nanocomposite membrane with a coordination‐assisted ion‐selective interface. pH‐responsive polypeptide sites preferentially bind Mg2+ and promote Li+ permeation, as predicted by density functional theory calculations of metal‐ligand interactions.
Mehrasa Yassari, Seyedeh Fatemeh Seyedpour, Bamlak Setegne, Amir Aghaei, Behzad Ahvazi, Mostafa Dadashi Firouzjaei, Mark Elliott, Mohtada Sadrzadeh   +7 more
wiley   +1 more source

Frontier Advances of Emerging High‐Entropy Anodes in Alkali Metal‐Ion Batteries

Advanced Functional Materials, EarlyView.
Recent advances in microscopic morphology control of high‐entropy anode materials for alkali metal‐ion batteries. Abstract With the growing demand for sustainable energy, portable energy storage systems have become increasingly critical. Among them, the development of rechargeable batteries is primarily driven by breakthroughs in electrode materials ...
Liang Du, Kaidi Zhang, Liang Wang, Di Zhao, Mengqing Hu, Mingli Li, Ming Zhou, Zhenzhen Wu, Mengyang Dong, Bo Fu, Porun Liu, Yun Wang, Hongxia Wang, Yuantong Gu, Lei Zhang   +14 more
wiley   +1 more source

Molecular docking, DFT calculation and molecular dynamics simulation of Triazine-based covalent organic framework as a nanocarrier for delivering anti-cancer drug. [PDF]

Sci Rep
Omidi M, Soroushmanesh M, Khodarahmi G, Asadi P.   +3 more
europepmc   +1 more source

Intrinsic Nanopore‐Assisted SnP2S6 Memristors With Ti Ion Dynamics for Compact Logic‐In‐Memory Hardware

Advanced Functional Materials, EarlyView.
Tin hexathiophosphate memristors leverage intrinsic nanopores together with a guided filament formation strategy to regulate titanium ion motion and switching behavior. The devices support reliable nonvolatile memory and reconfigurable logic‐in‐memory, demonstrating 14 Boolean logic functions in a single cell.
Thaw Tint Te Tun, Sanchali Mitra, Hongxi Su, Jiali Huo, Haofei Zheng, Michel Bosman, Yee Sin Ang, Kah‐Wee Ang   +7 more
wiley   +1 more source