Results 41 to 50 of about 73,915 (253)

Refinement of amino‐acid conformation vs. difference density maps in time‐resolved serial femtosecond crystallography data analysis

FEBS Open Bio, EarlyView.
The dFoCC pipeline starts with observed DED and resting‐state coordinates, which are then used to generate a library of triggered states. Correlation analysis of the calculated DED features of each candidate vs observed DED permits quantitative evaluation of candidate structural quality.
Meng Iao Fong, Yuhei Hosokawa, Lars Oliver Essen, Manuel Maestre‐Reyna   +3 more
wiley   +1 more source

Estudo teórico sobre o efeito de substituintes na estrutura eletrônica de supermoléculas com múltiplas ligações de hidrogênio intermoleculares [PDF]

, 2013
Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2013Sistemas que se conectam através de múltiplas ligações de hidrogênio são a pedra angular ...
Lopez, Alfredo Henrique Duarte
core  

Improved McClelland and Koolen–Moulton bounds for distance energy of a graph

Journal of Inequalities and Applications, 2018
Let G be a graph with n vertices and m edges. The term energy of a graph G was introduced by I. Gutman in chemistry due to its relevance to the total π-electron energy of a carbon compound.
G. Sridhara, M. R. Rajesh Kanna, R. Pradeep Kumar, D. Soner Nandappa   +3 more
doaj   +1 more source

Bounds of Degree-Based Molecular Descriptors for Generalized F-sum Graphs

Discrete Dynamics in Nature and Society, 2021
A molecular descriptor is a mathematical measure that associates a molecular graph with some real numbers and predicts the various biological, chemical, and structural properties of the underlying molecular graph. Wiener (1947) and Trinjastic and Gutman (
Jia Bao Liu, Sana Akram, Muhammad Javaid, Abdul Raheem, Roslan Hasni   +4 more
doaj   +1 more source

Carboxylic‐Acid Functionalized Multiwalled Carbon Nanotube‐Alkane‐Based Resistive Temperature Sensor for Cold Chain Applications

Advanced Engineering Materials, EarlyView.
This study presents a reversible temperature sensor with high switching ratio, ∼103. The device is fabricated using PET‐ITO and carbon nanotube dispersions in alkane. Considering its application in cold chain logistics, a proof‐of‐concept with LED is showcased. Thus, a temperature drop below the threshold temperature (crystallization temperature of the
Sunil Kumar Behera, Philippe Marrec, A. Jorge Parola, Madalena Dionísio, Hugo Águas, Andreia F. M. Santos, Hamed Pourkheirollah, Donald Lupo, César A. T. Laia   +8 more
wiley   +1 more source

Photodissociation dynamics of the NH molecule under intense VUV pulses

Physical Review Research, 2020
Photodissociation dynamics of the NH molecule excited from the triplet ground X^{3}Σ^{−} to 2^{3}Π state by resonant intense VUV pulses have been comprehensively investigated by the recently proposed theoretical treatment involving the electron-rotation ...
Yan Rong Liu, Yong Wu, Jian Guo Wang, Oriol Vendrell, Victor Kimberg, Song Bin Zhang   +5 more
doaj   +1 more source

Characterization of Aluminized Layers on Inconel‐738 Alloy: Microstructure, Modeling of Aluminizing Kinetics, and Thermal Behavior

Advanced Engineering Materials, EarlyView.
This study explored how effective nickel aluminide coatings are obtained in providing oxidation resistance applied to the Inconel 738 alloy, modeling with diffusion models. In the present study, kinetics and thermal behavior of the Inconel 738 alloy were studied by the low‐temperature thermoreactive aluminizing process, which was carried out at 625°C ...
Gozde Celebi Efe, Tuba Yener, Suayb Cagri Yener, Mourad Keddam, Cuma Bindal   +4 more
wiley   +1 more source

Relating total -electron energy of benzenoid hydrocarbons with HOMO and LOMO energies [PDF]

, 2020
Within the Huckel molecular orbital model, the total π-electron energy, Eπ, the highest occupied molecular orbital (HOMO) energy, EHOMO, and the lowest occupied molecular orbital (LOMO) energy, ELOMO, can be expressed in terms of eigenvalues of the ...
Redžepović, Izudin, Furtula, Boris, Gutman, Ivan   +2 more
core   +1 more source

Prediction of Surface Topography Parameters in Direct Laser Interference Patterning of Stainless Steel Using Infrared Monitoring and Convolutional Neural Networks

Advanced Engineering Materials, EarlyView.
This study presents an infrared monitoring approach for direct laser interference patterning (DLIP) combined with a convolutional neural network (CNN). Thermal emission data captured during structuring are used to predict surface topography parameters.
Lukas Olawsky, Marcelo Sallese, Leander Kläber, Clemens Kuhn, Keming Du, Andrés Fabián Lasagni   +5 more
wiley   +1 more source

Desenvolvimento de métodos para o estudo teórico da dinâmica de sistemas moleculares [PDF]

, 2015
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2015.Três fenômenos dinâmicos em sistemas moleculares e condensados foram investigados por ...
Oliboni, Robson da Silva
core