Results 91 to 100 of about 22,644 (262)
, 2014 The constrained-search principle introduced by Levy and Lieb, is proposed as a practical, though conceptually rigorous, link between Density Functional Theory (DFT) and Quantum Monte Carlo (QMC).
Site, L. Delle
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Photoswitching Conduction in Framework Materials
Advanced Functional Materials, EarlyView.This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez +4 more
wiley +1 more source
Backbone Heterojunction Photocatalysts for Efficient Sacrificial Hydrogen Production
Advanced Functional Materials, EarlyView.Herein, a ‘single‐component’ organic semiconductor photocatalyst is presented in which a molecular donor is bonded to a polymer acceptor. The resultant material demonstrates exceptional photocatalytic activity for hydrogen evolution in aqueous triethylamine with an outstanding external quantum efficiency of 38% at 420 nm.
Richard J. Lyons +11 more
wiley +1 more source
Molecules, 2010 In this work several natural carotenoids were studied as potential nanomaterial precursors for molecular photovoltaics. M05-2X/6-31+G(d,p) level of theory calculations were used to obtain their molecular structures, as well as to predict the infrared (IR)
Teresita Ruiz-Anchondo +2 more
doaj +1 more source
Self‐Immolative Activatable Nanoassembly toward Immuno‐Photodynamic Therapy in TME
Advanced Functional Materials, EarlyView.A quinone methide‐gated, self‐immolative, H2O2‐responsive nano‐photosensitizer (Pyz/PS) is developed for targeted immuno‐photodynamic therapy. Pyz/PS selectively activates within tumor microenvironments, restores photosensitizer activity, generates ROS, and depletes intracellular GSH, enhancing oxidative stress.
Jing Li +10 more
wiley +1 more source
ChemistryThis study investigates the influence of vacancy engineering and nitrogen doping on the structural, electronic, and optical properties of T-graphene fragments (TFs) using density functional theory (DFT) and time-dependent DFT (TD-DFT).
Jyotirmoy Deb, Pratim Kumar Chattaraj
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CO on Pt(111) puzzle; A possible solution
, 2001 CO adsorption on the Pt(111) surface is studied using first-principles methods. As found in a recent study [Feibelman, et al., J. Phys. Chem. B 105, 4018 (2001)], we find the preferred adsorption site within density functional theory to be the hollow ...
Grinberg, Ilya +2 more
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MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance
Advanced Functional Materials, EarlyView.Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
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ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO
Química Nova, 2015 We used conceptual DFT to study global and local reactivity of both nonfunctionalized and functionalized activated carbons, with groups -OH,-CHO, -NH2, -COOH, and -CONH2.
Cristian J. Guerra +3 more
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Covalency and the metal-insulator transition in titanate and vanadate perovskites
, 2014 A combination of density functional and dynamical mean-field theory is applied to the perovskites SrVO$_3$, LaTiO$_3$ and LaVO$_3$. We show that DFT+DMFT in conjunction with the standard fully localized-limit (FLL) double-counting predicts that LaTiO$_3$
Dang, Hung T. +2 more
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