Results 51 to 60 of about 90,335 (298)

Synchrotron Radiation for Quantum Technology

Advanced Functional Materials, EarlyView.
Materials and interfaces underpin quantum technologies, with synchrotron and FEL methods key to understanding and optimizing them. Advances span superconducting and semiconducting qubits, 2D materials, and topological systems, where strain, defects, and interfaces govern performance.
Oliver Rader, Sakura Pascarelli, Klaus Attenkofer, Anna A. Makarova, Karsten Holldack, Kai Rossnagel, Kristiaan Temst, George Kourousias, Stefano Carretta, Caterina Biscari, Helmut Dosch   +10 more
wiley   +1 more source

Efek Intermolecular Forces: Perubahan Physical Properties pada Campuran Premium dan Bio-Additive Orange Peel

Rekayasa Mesin, 2021
The addition of bio-additive in gasoline was needed in order to improve the anti-knock quality. The bio-additive used was orange peel in the form of essential oil.
Musyaroh Musyaroh, Widya Wijayanti, Mega Nur Sasongko, Ahmad Difal Rizaldy   +3 more
doaj   +1 more source

Experimental and Theoretical Confirmation of Covalent Bonding in α‐Pu

Advanced Functional Materials, EarlyView.
From a combination of Reverse Monte Carlo dynamic rigid body fitting to the pair distribution functional and novel density functional approaches, the existence of covalent bonding is confirmed in α‐plutonium alongside other bonding types (i.e. mixed bonding schemes).
Alexander R. Muñoz, Matthew S. Cook, David C. Arellano, AM Milinda Abeykoon, Jeremy N. Mitchell, Sarah C. Hernandez, Eric D. Bauer, Christopher A. Mizzi, Boris Maiorov, Neil Harrison, W. Adam Phelan   +10 more
wiley   +1 more source

Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules

Scientific Reports
In this study, the conformational potential energy surfaces of Amylmetacresol, Benzocaine, Dopamine, Betazole, and Betahistine molecules were scanned and analyzed using the neural network architecture ANI-2 × and ANI-1ccx, the force field method OPLS ...
Mozafar Rezaee, Saeid Ekrami, Seyed Majid Hashemianzadeh   +2 more
doaj   +1 more source

Crystal structure of bis[μ-bis(diphenylphosphanyl)methane-κ2P:P′]-μ-chlorido-chlorido-1κCl-(1-phenylthiourea-2κS)disilver acetonitrile hemisolvate

Acta Crystallographica Section E: Crystallographic Communications, 2015
In the dinuclear title complex, [Ag2Cl2(C7H8N2S)(C25H22P2)2]·0.5CH3CN, each AgI ion displays a distorted tetrahedral coordination geometry with two P atoms from two bis(diphenylphosphanyl)methane (dppm) ligands, one bridging chloride ion, one terminal ...
Arunpatcha Nimthong-Roldán, Janejira Ratthiwal, Yupa Wattanakanjana   +2 more
doaj   +1 more source

Side‐Chains Engineered Self‐Assembly of Ortho‐Benzodipyrrole‐Based Acceptors: Comprehensive Exploration of Structure‐Interface‐Photovoltaics Correlations

Advanced Functional Materials, EarlyView.
The side‐chain configuration in the bay region of C‐shaped ortho‐benzodipyrrole‐based non‐fullerene acceptors plays a crucial role in their self‐assembly, single‐crystal structures, and optoelectronic properties. The closely correlated molecular structure and performance underscore the importance of minimizing A–A self‐aggregation and enhancing D–A ...
Yung‐Jing Xue, Chen‐Yu Chang, Chieh‐Ming Hung, Chi‐Chun Tseng, Je‐Wei Chang, Chun‐Jen Su, Chia‐Lin Tsai, Han‐Cheng Lu, Kuo‐Hsiu Huang, Kuei‐Yu Tai, Chien‐Yi Ku, Chia‐Shing Wu, Su‐Ying Chien, Shang‐Da Yang, Bing‐Huang Jiang, Chih‐Ping Chen, Pi‐Tai Chou, U‐Ser Jeng, Yen‐Ju Cheng   +18 more
wiley   +1 more source

From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field [PDF]

, 2022
Federica Agosta, Glen E. Kellogg, Pietro Cozzini   +2 more
openalex   +3 more sources

Cyano-Substituted Oligo(p-phenylene vinylene) Derivatives with Aggregation-Induced Enhanced Emissions and Mechanofluorochromic Luminescence

Molecules
Developing red fluorescence emitters with simple structures via convenient synthetic routes is highly desirable yet challenging. Herein, two novel donor–acceptor-type red emitters, DCFOPV-TPA and SCFOPV-TPA, featuring the intramolecular charge transfer ...
Xinju Zhu, Yaru Pan, Xinran Zhao, Yu Yuan, Zewen Zhai, Xiaoni Yu, Wenjing Zhang, Yuanyuan Chang, Bing Song, Linlin Shi, Xinqi Hao   +10 more
doaj   +1 more source

Modification of a single-molecule AFM probe with highly defined surface functionality

Beilstein Journal of Nanotechnology, 2014
Single-molecule force spectroscopy with an atomic force microscope has been widely used to study inter- and intramolecular interactions. To obtain data consistent with single molecular events, a well-defined method is critical to limit the number of ...
Fei Long, Bin Cao, Ashok Khanal, Shiyue Fang, Reza Shahbazian-Yassar   +4 more
doaj   +1 more source

Transfer Hydrogenation in Open-Shell Nucleotides — A Theoretical Survey

Molecules, 2014
The potential of a larger number of sugar models to act as dihydrogen donors in transfer hydrogenation reactions has been quantified through the calculation of hydrogenation energies of the respective oxidized products.
Florian Achrainer, Hendrik Zipse
doaj   +1 more source