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20,181 Newest Publications in physical chemistry chemical physics

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Direct visualization of diffuse unoccupied molecular orbitals at a rubrene/graphite interface

03-Jul-2018 | Takashi Yamada; Mariko Kinoshita; Kento Araragi; Yu Watanabe; Takahiro Ueba; Hiroyuki S. Kato; Toshiaki Munakata, Physical Chemistry Chemical Physics, 2018

Spectroscopic and nanoscale imaging investigations concerning the spatial extent of molecular orbitals at organic/substrate interfaces have been of intense interest to understand charge dynamics. Here, the spatial extent of unoccupied molecular orbitals of ultrathin rubrene ...

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Electro-analytical investigation of potential induced degradation in mc-silicon solar cells: case of sodium ion induced inductive loop

03-Jul-2018 | Zeel Purohit; Deepak Verma; Brijesh Tripathi, Physical Chemistry Chemical Physics, 2018

Potential induced degradation of shunt type (PID-s) in multi-crystalline silicon (mc-Si) solar cells is becoming critical for performance reduction of solar panels in large scale photovoltaic (PV) power plants. In this article PID-s has been investigated by applying high voltage stress on mc-Si ...

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Impact of kilobar pressures on ultrafast triazene and thiacyanine photodynamics

03-Jul-2018 | Lena Grimmelsmann; Vitor Schuabb; Beritan Tekin; Roland Winter; Patrick Nuernberger, Physical Chemistry Chemical Physics, 2018

Very short fluorescence lifetimes evidence ultrafast deactivation of photoexcited molecules. To unveil the underlying mechanism for two compounds exhibiting (sub)picosecond emission dynamics, we combine femtosecond fluorescence upconversion with high-pressure liquid-phase spectroscopy. For the ...

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Growth of nanodroplets on a still microfiber under flow conditions

03-Jul-2018 | Haitao Yu; Maaike Rump; Shantanu Maheshwari; Lei Bao; Xuehua Zhang, Physical Chemistry Chemical Physics, 2018

Surface droplets in the microscale are of great interest for their relevance in broad droplet-based technologies. Derived from the Ouzo effect, the solvent exchange process is a simple bottom-up approach to produce surface nano-/micro-droplets by the nucleation and growth mechanism. The oil ...

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Structural and homotop optimization of neutral Al–Si nanoclusters

03-Jul-2018 | Ana D. P. Silveira; Alexandre C. R. Gomes; Breno R. L. Galvão, Physical Chemistry Chemical Physics, 2018

The geometry and stability of aluminum–silicon alloys up to 13 atoms are investigated using electronic structure methods. The results agree well with available experimental data, while also predicting new potential candidates for detection. The exploration of the potential energy hypersurface of ...

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Measuring the size and complex refractive index of an aqueous aerosol particle using electromagnetic heating and cavity-enhanced Raman scattering

03-Jul-2018 | Aidan Rafferty; Thomas C. Preston, Physical Chemistry Chemical Physics, 2018

A quantitative understanding of light scattering by small homogeneous particles requires accurate knowledge of particle geometry and complex refractive index, m = n + ik. In weakly absorbing particles, k can be on the order of 10−9, which is well below the detection limit of almost all light ...

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DFT Investigation on the Adsorption of Munition Compounds on [small alpha]-Fe2O3: Similarity and Differences with [small alpha]-Al2O3

03-Jul-2018 | Glen R. Jenness; Jennifer Seiter; Manoj Shukla, Physical Chemistry Chemical Physics, 2018

Arid environments have long been a testing and training ground for novel munitions. However, these activities leave behind unknown quantities of munition residues with unknown impact on local flora and fauna. In particular, arid soil contains Lewis acidic metal oxides which bind and catalyze the ...

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Dissociative electron attachment induced ring opening in five-membered heterocyclic compounds

03-Jul-2018 | Zhou Li; Ian Carmichael; Sylwia Ptasińska, Physical Chemistry Chemical Physics, 2018

Five-membered heterocyclic structures, which exist widely in biological systems and play an active role in various biochemical processes, have been studied extensively from a fundamental perspective. Here, the fragmentation patterns of isoxazole, a representative five-membered heterocycle, upon ...

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On the possibility of an Eley–Rideal mechanism for ammonia synthesis on Mn6N5+x (x = 1)-(111) surfaces

03-Jul-2018 | Constantinos D. Zeinalipour-Yazdi, Physical Chemistry Chemical Physics, 2018

Recently we reported an Eley–Rideal/Mars–van Krevelen mechanism for ammonia synthesis on cobalt molybdenum nitride (Co3Mo3N). In this mechanism hydrogenation of activated dinitrogen occurs directly from the gas phase in a low barrier step forming a hydrazinylidene intermediate [[double bond, ...

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“Tubular J-Aggregates of a New Thiacarbocyanine Cy5 Dye for the Far-red Spectral Region – A Spectroscopic and Cryo-Transmission Electron Microscopy Study”

03-Jul-2018 | Hans von Berlepsch; Christoph Bӧttcher, Physical Chemistry Chemical Physics, 2018

The aggregation behavior of a phenol-substituted thiacarbocyanine Cy5 dye (5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-3H-benzothiazol-2-ylidene]-3-phenyl-penta-1,3-dienyl]-3-(4-sulfo¬butyl)-benzothiazol-3-ium hydroxide, inner salt, triethylammonium salt) in aqueous solution is investigated using ...

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