Results 51 to 60 of about 304,130 (295)

Removing Homocoupling Defects in Alkoxy/Alkyl‐PBTTT Enhances Polymer:Fullerene Co‐Crystal Formation and Stability

Advanced Functional Materials, EarlyView.
PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu, Jochen Vanderspikken, Paola Mantegazza, Stefania Moro, Mouna Hamid, Sigurd Mertens, Niko Van den Brande, Laurence Lutsen, Vincent Lemaur, David Beljonne, Giovanni Costantini, Koen Vandewal, Bruno Van Mele, Wouter Maes, Bart Goderis   +14 more
wiley   +1 more source

3-(3,5-Dichlorophenyl)benzene-1,2-diol

IUCrData, 2019
The title structure, C12H8Cl2O2, is a putative metabolite of 3,5-dichlorobiphenyl (PCB 14). The dihedral angle between the two benzene rings of the title compounds is 58.86 (4)°.
Ram Dhakal, Sean Parkin, Hans-Joachim Lehmler   +2 more
doaj   +1 more source

Photodissociation of water in crystalline ice: a molecular dynamics study [PDF]

, 2005
Ultraviolet irradiation of ice is of great interest for understanding the chemistry in both atmospheric and astrophysical environments. In interstellar space, photodissociation of H2O molecules can be a driving force behind the chemistry on icy dust ...
Al-Halabi, Allen, Aschi, Bartels, Bernal, Bursulaya, Chakarov, Chan, Chipman, Dobbyn, Ehrenfreund, Ewine F. van Dishoeck, Geert-Jan Kroes, Gerakines, Ghormley, Huber, Jorgensen, Khusnatdinov, Klein, Klán, Kobayashi, Langford, Larsen, Leto, Miller, Osted, Poulsen, Sander, Schinke, Stefan Andersson, Thomsen, van Harrevelt, van Harrevelt, Watanabe, Yabushita, Yang, Zhang   +36 more
core   +3 more sources

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

Supramolecular interactions in the solid state

IUCrJ, 2015
In the last few decades, supramolecular chemistry has been at the forefront of chemical research, with the aim of understanding chemistry beyond the covalent bond.
Giuseppe Resnati, Elena Boldyreva, Petra Bombicz, Masaki Kawano   +3 more
doaj   +1 more source

Ab initio investigation of intermolecular interactions in solid benzene

, 2008
A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive ...
A. J. Stone, M. Rubeš, M. Schwoerer, O. Bludský, P. Soldán, W. I. F. David   +5 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

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals [PDF]

, 2015
In traditional molecular mechanics force fields, intramolecular non-bonded interactions are modelled as intermolecular interactions, and the form of the torsion potential is based on the conformational profiles of small organic molecules.
Galek, P, Price, SL, Uzoh, OG
core   +1 more source

Cu‐Based MOF/TiO2 Composite Nanomaterials for Photocatalytic Hydrogen Generation and the Role of Copper

Advanced Functional Materials, EarlyView.
HKUST‐1/TiO2 composite materials show a very high photocatalytic hydrogen evolution rate which increases as a function of the irradiation time until reaching a plateau and even surpasses the performance of the 1%Pt/TiO2 material after three photocatalytic cycles.
Alisha Khan, Marie Le Pivert, Alireza Ranjbari, Diana Dragoe, Daniel Bahena‐Uribe, Christophe Colbeau‐Justin, Christian Herrero, Dorota Rutkowska‐Zbik, Johnny Deschamps, Hynd Remita   +9 more
wiley   +1 more source

Exploring structure based charge transport relationships in phenyl diketopyrrolopyrrole single crystals using a 2D π–π dimer model system [PDF]

, 2017
This document is the Accepted Manuscript version of the following article: Jesus Calvo-Castro, and Callum J. McHugh, ‘Exploring structure based charge transport relationships in phenyl diketopyrrolopyrrole single crystals using a 2D π–π dimer model ...
Calvo-Castro, Jesus, McHugh, Callum J.
core   +4 more sources