Results 101 to 110 of about 12,411,912 (281)
Journal of Molecular Graphics and Modelling, 2020 The structure and the participation of the N-methoxy-N-[bis(methoxycarbonyl)methylene]amine N-oxide as model push-pull nitronate 1 with nitroethylene 2 in [3 + 2] cycloaddition (32CA) reaction have been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP(PCM)/6-31G(d) level ...
openaire +2 more sources
Protein-ligand binding affinities from large-scale quantum mechanical simulations
, 2012 The accurate prediction of protein-drug binding affinities is a major aim of computational drug optimisation and development. A quantitative measure of binding affinity is provided by the free energy of binding, and such calculations typically require ...
Fox, Stephen J.
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Relativistic DFT calculations for neutral and singly charged Au2
Muthanna Journal of Pure ScienceThe study explores the use of relativistic Density Functional Theory (DFT) using the Gaussian09 package to analyze the geometry optimization of gold diatoms in various ionic states. The optimization is performed at multiple theoretical levels, including
Aqeel Ali
doaj +1 more source
Laser‐Induced Graphene from Waste Almond Shells
Advanced Functional Materials, EarlyView.Almond shells, an abundant agricultural by‐product, are repurposed to create a fully bioderived almond shell/chitosan composite (ASC) degradable in soil. ASC is converted into laser‐induced graphene (LIG) by laser scribing and proposed as a substrate for transient electronics.
Yulia Steksova +9 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
Electronic Structure Calculations at Macroscopic Scales [PDF]
, 2007 Electronic structure calculations, especially those using density-functional theory have provided many insights into various materials properties in the recent decade.
Gavini, Vikram
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Advanced Functional Materials, EarlyView.DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen +3 more
wiley +1 more source
First-Principles Study of Doping in LiMnPO4
International Journal of Electrochemical Science, 2012 A density function theory (DFT) based first-principles study of doping on LiMnPO4 is attempted. The doped LiMnPO4, such as LiMn0.75Fe0.25PO4, LiMn0.75Al0.25PO4 and LiMnPO3S at the level of electron structure is studied. Highest occupied molecular orbital
Li Wang +5 more
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From Food to Power: Hydrogel Thermoelectrics for Ingestible Electronics
Advanced Functional Materials, EarlyView.We introduce a fully edible thermoelectric–electrochromic platform that harvests heat from food and converts it into a visible color change. N‐type and p‐type hydrogel thermoelectric generators connected in series power anthocyanin‐based electrochromic displays, demonstrating the feasibility of safe, biodegradable, ingestible systems for on‐food ...
Antonia Georgopoulou +3 more
wiley +1 more source
Graph Theory and Molecular Orbitals. XVI. on π-Electron Charge Distribution [PDF]
, 1976 An integral formula is derived exhibiting the dependence of the π-electron charge density (in the framework of Huckel theory) on the coefficients of the characteristic polynomial of the molecular graph and one of its subgraphs.
Gutman, I., Trinajstić, N.
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