Results 61 to 70 of about 53,220 (229)

Terthiophene on Au(111): A scanning tunneling microscopy and spectroscopy study

Beilstein Journal of Nanotechnology, 2011
Terthiophene (3T) molecules adsorbed on herringbone (HB) reconstructed Au(111) surfaces in the low coverage regime were investigated by means of low-temperature scanning tunneling microscopy (STM) and spectroscopy (STS) under ultra-high vacuum conditions.
Berndt Koslowski, Anna Tschetschetkin, Norbert Maurer, Elena Mena-Osteritz, Peter Bäuerle, Paul Ziemann   +5 more
doaj   +1 more source

Interlayer repulsion and decoupling effects in stacked turbostratic graphene flakes

, 2011
We have explored the electronic properties of stacked graphene flakes with the help of the quantum chemistry methods. We found that the behavior of a bilayer system is governed by the strength of the repulsive interactions that arise between the layers ...
Berashevich, Julia, Chakraborty, Tapash
core   +1 more source

Selection Strategies for Flexible Pressure Sensor Electrode Materials Toward Ultrafast Response

Advanced Functional Materials, EarlyView.
This study reveals, for the first time, how the electrode–organic interface governs the temporal performance of flexible pressure sensors. By pairing high‐conductivity CVD PEDOT with commonly used metal electrodes, the authors demonstrate that interfacial energy alignment dictates microsecond‐scale response, providing a straightforward design strategy ...
Jinwook Baek, Yuxuan Zhang, Hyeondong Yang, Minyoung Kim, Pavlos P. Vlachos, Jeongok Choe, Bo‐Gyu Bok, Kejie Zhao, Han‐Wook Song, Min‐Seok Kim, Martin Byung‐Guk Jun, Sunghwan Lee   +11 more
wiley   +1 more source

Construction frontier molecular orbital prediction model with transfer learning for organic materials

npj Computational Materials
The frontier molecular orbitals of organic semiconductor materials play a crucial role in the performance of photoelectric devices, including organic photovoltaics (OPVs), organic light-emitting diodes (OLEDs), and organic photodetectors (OPDs).
Xinyu Peng, Jiaojiao Liang, Kuo Wang, Xiaojie Zhao, Zhiyan Peng, Zhennan Li, Jinhui Zeng, Zheng Lan, Min Lei, Di Huang   +9 more
doaj   +1 more source

First-principles study of phenyl ethylene oligomers as current-switch

, 2006
We use a self-consistent method to study the distinct current-switch of $2^{'}$-amino-4-ethynylphenyl-4'-ethynylphenyl-5'-nitro-1-benzenethiol, from the first-principles calculations. The numerical results are in accord with the early experiment [Reed et
Jiang, F., Kawazoe, Y., Mizuseki, H., Note, H. Chen. R., Zhou, Y. X.   +4 more
core   +1 more source

Enhanced Nitric Oxide Electroreduction to Ammonia via Modulating Spin‐Polarization of Fe Single‐Atom Catalysts

Advanced Functional Materials, EarlyView.
A strategic spin‐polarization suppression in Fe single‐atom catalysts is proposed to enhance electrocatalytic reduction of NO to NH3. Employing a top‐down electrospinning strategy, self‐supported FeSAC with Fe‐N3S1 coordination structure and spin‐state transition is engineered from high‐spin to low‐spin.
Jialing Song, Ziqi Wei, Lupeng Han, Zhenlin Wang, Chenghao Fan, Donglin Han, Chunwei Dong, Haiyan Duan, Xiyang Wang, Sam Fong Yau Li, Eslam Hamed, Ming Xie, Emiliano Cortés, Dengsong Zhang   +13 more
wiley   +1 more source

A multideterminant assessment of mean field methods for the description of electron transfer in the weak coupling regime

, 2009
Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell ansatz, the usual
A. C. Hurley, A. Szabo, J. Cornil, P. Fulde, R. Landauer, R. Stadler, S. Datta, V. Geskin   +7 more
core   +1 more source

Chiral Nanohoops as an Efficient Spin Polarization System

Advanced Functional Materials, EarlyView.
Chiral conjugated nanohoops with a central dibenzopentalene unit exhibit 90% spin polarization at low voltage and high conductivity. These properties make them ideal components in molecular spintronics applications. Abstract A central challenge in molecular spintronics is to achieve a high spin polarization at low operating voltages and ambient ...
Anu Gupta, Philipp Seitz, Mathias Hermann, Birgit Esser, Ron Naaman   +4 more
wiley   +1 more source

A comprehensive model for chemical bioavailability and toxicity of organic chemicals based on first principles

Frontiers in Marine Science, 2014
Here, we present a novel model to predict the toxicity and bioavailability of polychlorinated biphenyls (PCBs) as model compounds based on a first principles approach targeting basic electronic characteristics. The predictive model is based on an initio
Jay eForrest, Paul eBazylewski, Robert eBauer, Seongjin eHong, Chang Yong eKim, John P Giesy, Jong Seong eKhim, Gap Soo eChang   +7 more
doaj   +1 more source

Optical Excitations and Field Enhancement in Short Graphene Nanoribbons

, 2012
The optical excitations of elongated graphene nanoflakes of finite length are investigated theoretically through quantum chemistry semi-empirical approaches.
Alice Ruini, Anker J., Avouris P., Barnes W., Barone V., Benisty H., Bergman D. J., Bharadwaj P., Bonaccorso F., Brongersma M. L., Cai J., Caldas M. J., Castro Neto A. H., Caterina Cocchi, Christensen J., Cocchi C., Cocchi C., Deborah Prezzi, Dewar M. J. S., Dragoman M., Eberlein T., Elisa Molinari, Enrico Benassi, Gao S., Gass M., Giannini V., Hod O., Homola J., Hwang E., Jablan M., Ju L., Kelly K., Konstantatos G., Koppens F. H. L., Kramberger C., Lal S., Lian K., Marilia J. Caldas, Matsuda K., Mishchenko E. G., Muehlschlegel P., Nakada K., Nikitin A. Y., Ozbay E., Palma C., Polman A., Prezzi D., Prezzi D., Ridley J., Schnell M., Scholes G., Schuller J., Shemella P., Son Y.-W., Stefano Corni, Stewart M. E., Stockman M., Thongrattanasiri S., Vakil A., Wang W., Wang Z., West P., Willets K., Wu J., Yan J., Yan J., Yang L., Yang X., Yasuike T.   +68 more
core   +1 more source