Results 41 to 50 of about 53,912 (222)

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study [PDF]

, 2005
We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids).
A. J. Williamson, G. Galli, N. D. Drummond, R. J. Needs, R. J. Needs, W. Wilson   +5 more
core   +2 more sources

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

Compounds derived from flavonoids for photovoltaic applications. Computational chemical investigations

Journal of the Turkish Chemical Society, Section A: Chemistry, 2018
In this paper, we present a quantum chemical analysis of geometries and optoelectronic properties of a series of flavonoids and derivatives with the aim to research new molecules for applications in the fields of chemical physics and materials science ...
Rachid Kacimi, Tayeb Abram, Lahcen Bejjit, Mohammed Bouachrine   +3 more
doaj   +1 more source

5,6-dihydroxyindole-2-carboxylic acid (DHICA): a First Principles Density-Functional Study

, 2004
We report first principles density functional calculations for 5,6-dihydroxyindole-2-carboxylic acid (DHICA) and several reduced forms. DHICA and 5,6-dihydroxyindole (DHI) are believed to be the basic building blocks of the eumelanins.
B.J. Powell, Bochenek, Bolvar-Marinez, Briley, Clancy, Crippa, Galvão, Galvão, Galvão, Hill, Ilichev, Ito, Jackson, Jastrzebska, Jones, McGinness, Meredith, Meredith, Pederson, Pederson, Perdew, Porezag, Powell, Prota, Pullman, Quong, Stark, van Holde, Wolbarsht, Zajac   +29 more
core   +1 more source

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

Towards Structure-Property-Function Relationships for Eumelanin

, 2005
We discuss recent progress towards the establishment of important structure-property-function relationships in eumelanins - key functional bio-macromolecular systems responsible for photo-protection and immune response in humans, and implicated in the ...
Ben J. Powell, Bolivar-Marinez, Boulton, Burkhart, Clancy, Crippa, da Silva, Damjanovic, Evan G. Moore, Forest, Gallas, Galvao, Hanyz, Il'ichev, Jastrzebska, Jennifer Riesz, Jung, Kipp, Kozikowski, Lakowicz, Longuet-Higgins, Mark R. Pederson, McGinnes, Meredith, Meredith, Nighswander-Rempel, Nighswander-Rempel, Nofsinger, Nofsinger, Paul Meredith, Pederson, Powell, Powell, Pullman, Richmond, Rosei, Sarna, Stark, Stark, Stark, Stephen P. Nighswander-Rempel, Teuchner, Tran, Wolbarsht, Zajac, Zhang, Zucca   +46 more
core   +1 more source

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, EarlyView.
Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley   +1 more source

Computational evaluation of triphenylimidazole-coumarin-3-carboxylic acid derivatives as potential sensitizers for dye sensitized solar cells

Discover Chemistry
Triphenylimidazole derivatives linked with coumarin-carboxylic acid were evaluated as sensitizers for DSSC applications through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Coumarin-3-carboxylic acid
Idayat Sulaiman, Richard K. Adeleke, Bolatito E. Olanipekun, Olusola O. James   +3 more
doaj   +1 more source

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, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +1 more source