Results 51 to 60 of about 53,220 (229)

Unusual conductance of polyyne-based molecular wires

, 2006
We report a full self-consistent ab initio calculation of the current-voltage curve and the conductance of thiolate capped polyynes in contact with gold electrodes.
G. Baranović, M. J. Frisch, W. B. Davis, Ž. Crljen   +3 more
core   +1 more source

Ultrahigh‐Yield, Multifunctional, and High‐Performance Organic Memory for Seamless In‐Sensor Computing Operation

Advanced Functional Materials, EarlyView.
Molecular engineering of a nonconjugated radical polymer enables a significant enhancement of the glass transition temperature. The amorphous nature and tunability of the polymer, arising from its nonconjugated backbone, facilitates the fabrication of organic memristive devices with an exceptionally high yield (>95%), as well as substantial ...
Daeun Kim, Jaehyoung Ko, Namju Kim, Quynh H. Nguyen, Hoyeon Lee, Joohwan Eo, Seongeon Jin, Ji Eon Kwon, Seung‐Yeol Jeon, Youngdo Jeong, Dongseok Kwon, Sung Gap Im, Sanghan Lee, Byung Chul Jang, Yongho Joo   +14 more
wiley   +1 more source

Deep Learning-Driven Molecular Generation and Electrochemical Property Prediction for Optimal Electrolyte Additive Design

Applied Sciences
Recently, generative models have rapidly advanced and are being applied to various domains beyond vision and large language models (LLMs). In the field of chemistry and molecular generation, deep learning-based models are increasingly utilized to reduce ...
Dongryun Yoon, Jaekyu Lee, Sangyub Lee
doaj   +1 more source

Electronic structure and carrier transfer in B-DNA monomer polymers and dimer polymers: Stationary and time-dependent aspects of wire model vs. extended ladder model

, 2016
We employ two Tight-Binding (TB) approaches to study the electronic structure and hole or electron transfer in B-DNA monomer polymers and dimer polymers made up of $N$ monomers (base pairs): (I) at the base-pair level, using the on-site energies of base ...
Chatzieleftheriou, M., Kaklamanis, K., Lambropoulos, K., Lopp, R., Morphis, A., Simserides, C., Tassi, M., Theodorakou, M.   +7 more
core   +1 more source

Trap‐Modified Inverted Organic Photodetectors via Layer‐by‐Layer Processing with Poly(N‐vinylcarbazole) Additives

Advanced Functional Materials, EarlyView.
Trap state engineering in inverted organic photodetectors (OPDs) is achieved via combined layer‐by‐layer (LbL) processing and poly(N‐vinylcarbazole) (PVK) incorporation. LbL reduces the trap density while PVK additives gradually shift trap states from shallow band‐edge to deep mid‐gap levels, tailoring the energy distribution.
Jingwei Yi, Yi Yang, Yusen Pei, Apurva Gadikar, Vahid Mahdikhah, Myratgeldi Kotyrov, Seung Hyun Kim, Kenan Gundogdu, Wei You, Harald Ade, Franky So   +10 more
wiley   +1 more source

New Charge Transfer Complexes of K⁺-Channel-Blocker Drug (Amifampridine; AMFP) for Sensitive Detection; Solution Investigations and DFT Studies

Molecules, 2021
UV–Vis spectroscopy was used to investigate two new charge transfer (CT) complexes formed between the K+-channel-blocker amifampridine (AMFP) drug and the two π-acceptors 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) and tetracyanoethylene (TCNE) in ...
Reem M. Alghanmi, Maram T. Basha, Saied M. Soliman, Razan K. Alsaeedi   +3 more
doaj   +1 more source

Theoretical Studies of the Structure and Stability of Metal Chalcogenide CrnTem (1≤n≤6, 1≤m≤8) clusters [PDF]

, 2019
In the presented work, first principle studies on electronic structure, stability, and magnetic properties of metal chalcogenide, CrnTem clusters have been carried out within a density functional framework using generalized gradient functions to ...
Prabha, FNU Sweta
core   +1 more source

From a local Green function to molecular charge transport [PDF]

, 2003
A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization.
Albrecht, Albrecht, Albrecht, Albrecht, Albrecht, Cuniberti, Cuniberti, Datta, Di Ventra, Di Ventra, Emberly, Fagas, Foulkes, Ghosh, Grabo, Gräfenstein, Gräfenstein, Gutiérrez, Gutiérrez, Hettler, Heurich, Ingold, Joachim, Joachim, Kergueris, Koch, Lang, Majumder, Mitas, Paulsson, Petersilka, Rakshit, Reed, Samanta, Shukla, Todorov, Towler, Wang, Werner, Williamson, Xue   +40 more
core   +4 more sources

Melt Grafting of Geometry‐Tailored Voltage Stabilizers for High‐Performance Polypropylene Insulation

Advanced Functional Materials, EarlyView.
A scalable one‐step melt grafting strategy is developed to enhance the dielectric properties of isotactic polypropylene by covalently incorporating thermally stable aromatic voltage stabilizers. This solvent‐free approach improves volume resistivity and DC breakdown strength through deep trap formation and charge localization, offering a sustainable ...
Nazirul Mubin bin Normansah, Taehoon Kwon, Hana Kim, Shin‐Ki Hong, Seung Won Lee, Se Hee Lee, Ik‐Su Kwon, Masahiro Kozako, Minhee Kim, Seunggun Yu   +9 more
wiley   +1 more source

Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field

eXPRESS Polymer Letters, 2009
The geometric and electronic structures of all-trans polyacetylene (PA) molecule in neutral, cationic, and anionic states have been studied theoretically by density functional theory method at the B3LYP/6-31+G* level.
doaj   +1 more source