Results 51 to 60 of about 422,052 (292)

Electronic and optical properties of families of polycyclic aromatic hydrocarbons: a systematic (time-dependent) density functional theory study

, 2011
Homologous classes of Polycyclic Aromatic Hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics.
A. Mattoni, Anthony, Anthony, Bauernschmitt, Becke, Brédas, Cai, Cappellini, Casida, Castro, Cave, Curl, De Angelis, Deleuze, Dessent, Devos, Dierksen, Dreizler, Dreuw, Dreuw, G. Cappellini, G. Malloci, G. Mulas, Godby, Grimme, Görling, Halik, Handy, Hirata, Hirata, Hirata, Huang, Iikura, Jacquemin, Jacquemin, Jacquemin, Jacquemin, Jiang, Jones, Kadantsev, Kamiya, Kan, Karabunarliev, Karak, Kato, Kato, Langhoff, Lee, Lunch, Maitra, Malloci, Malloci, Malloci, Mallory, Marques, Marques, Martin, Murphy, Nguyen, Niehaus, Parac, Perdew, Pope, Pérez-Jiménez, Rehwagen, Rienstra-Kiracofe, Sancho-García, Sancho-García, Sato, Shida, Shida, Shiyanovskaya, Sobolewski, Tawada, Tielens, Tielens, Tozer, Tozer, Tschurl, Valiev, Vosko, Wiberg, Wiberg, Wong, Wong, Yabana, Yoo   +86 more
core   +1 more source

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

High-Pressure Synthesis of Novel Ternary Transition Metal Chalcogenide Ba₂Re₆Se₁₁

Crystals
A novel ternary transition metal chalcogenide Ba2Re6Se11, which crystallizes in the R−3c space group, was synthesized using a high-pressure and high-temperature technique.
Guanghua Liu, Zhidan Zhong, Xiao Yao, Zhen Dong, Xiao Wang, Wenhui Liu, Fang Yang, Wenmin Li   +7 more
doaj   +1 more source

Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation

New Journal of Physics, 2014
Fascinating pictures that can be interpreted as showing molecular orbitals have been obtained with various imaging techniques. Among these, angle resolved photoemission spectroscopy (ARPES) has emerged as a particularly powerful method.
M Dauth, M Wiessner, V Feyer, A Schöll, P Puschnig, F Reinert, S Kümmel   +6 more
doaj   +1 more source

Front Cover: Relativistic Density Functional NMR Tensors Analyzed with Spin‐free Localized Molecular Orbitals (ChemPhysChem 1/2023) [PDF]

, 2023
Alberto Fernández‐Alarcón, Jochen Autschbach   +1 more
openalex   +1 more source

Orbital order, stacking defects and spin-fluctuations in the $p$-electron molecular solid RbO$_2$

, 2009
We examine magnon and orbiton behavior in localized O$_2$ anti-bonding molecular $\pi^*$ orbitals using an effective Kugel-Khomskii Hamiltonian derived from a two band Hubbard model with hopping parameters taken from {\em ab initio} density functional ...
E. R. Ylvisaker, M. Rosenfeld, R. R. P. Singh, W. E. Pickett   +3 more
core   +1 more source

Understanding and Optimizing Li Substitution in P2‐Type Sodium Layered Oxides for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous 
Mingfeng Xu, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos‐Portillo, Carlo Marini, Matteo Bianchini   +5 more
wiley   +1 more source

ab initio modeling of open systems: charge transfer, electron conduction, and molecular switching of a C_{60} device [PDF]

, 2000
We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied molecular orbital ...
A. P. Jauho, A. Yazdani, B. G. Wang, B. G. Wang, C. C. Wan, C. Joachim, C. Joachim, C. Roland, D. Porath, D. R. Hamann, E. Emberly, G. Taraschi, H. J. Choi, H. Mehrez, Hong Guo, J. Chen, J. K. Gimzewski, J. L. Mozos, J. W. G. Wildoer, J. Wang, J. Wang, Jeremy Taylor, Jian Wang, M. A. Reed, M. Brandbyge, M. Di Ventra, N. D. Lang, N. D. Lang, P. L. Pernas, P. Ordejón, S. Datta, S. J. Tans, S. N. Yaliraki, S. Sanvito, Y. J. Wang, Y. Xue, Y. Xue   +36 more
core   +2 more sources

3D (Bio) Printing Combined Fiber Fabrication Methods for Tissue Engineering Applications: Possibilities and Limitations

Advanced Functional Materials, EarlyView.
Biofabrication aims at providing innovative technologies and tools for the fabrication of tissue‐like constructs for tissue engineering and regenerative medicine applications. By integrating multiple biofabrication technologies, such as 3D (bio) printing with fiber fabrication methods, it would be more realistic to reconstruct native tissue's ...
Waseem Kitana, Indra Apsite, Leonid Ionov   +2 more
wiley   +1 more source

Laser-induced spin protection and switching in a specially designed magnetic dot: A theoretical investigation

, 2011
Most laser-induced femtosecond magnetism investigations are done in magnetic thin films. Nanostructured magnetic dots, with their reduced dimensionality, present new opportunities for spin manipulation. Here we predict that if a magnetic dot has a dipole-
Blaha P., G. P. Zhang, M. S. Si, Si M. S., T. F. George   +4 more
core   +1 more source