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Concept

Empilement Pi

Publications associées (33)

Hydrogen-Bonded Small Molecules and Polymers in Organic Electronics

Bilal Özen

Organic semiconductors are important components for applications in different fields of technology, as their advantages include the possibility of low-temperature processing as well as low-cost, large-area manufacturing based on solution-based processes, c ...

EPFL2020

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Michele Ceriotti, Anne-Clémence Corminboeuf, Kevin Rossi, Veronika Juraskova

We present a generally applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in an explicit solvent using H2O2 and CH3SO3H in phenol as an example. To address the challenges ...

AMER CHEMICAL SOC2020

D-pi-A-Type Triazatruxene-Based Dopant-Free Hole Transporting Materials for Efficient and Stable Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Hiroyuki Kanda, Sanghyun Paek, Kasparas Rakstys, Cristina Roldán Carmona, Hobeom Kim, Cansu Igci

Three donor-pi-bridge-acceptor (D-pi-A)-type organic small molecules coded CI-B1, CI-B2, and CI-B3 are designed, synthesized, and used as dopant-free hole transporting materials (HTMs) for perovskite solar cells (PSCs). The strong electron-donating triazat ...

WILEY-V C H VERLAG GMBH2020

Toward Bright Red-Emissive Carbon Dots through Controlling Interaction among Surface Emission Centers

Nikita Tepliakov

Relatively weak red photoluminescence of carbon dots (CDots) is a major challenge on the way to their successful implementation in biological and optoelectronic devices. We present a theoretical analysis of the interaction among the surface emission center ...

2020

Self-assembled glass-based Fano resonant metasurfaces

Fabien Sorin

Dielectric metasurfaces require the integration of large index contrast materials with accurate control over position and size for high optical efficiency. Their fabrication usually relies on well-established lithographic techniques. While lithography bear ...

SPIE-INT SOC OPTICAL ENGINEERING2020

Moire Flat Bands in Twisted Double Bilayer Graphene

Oleg Yazyev, Quansheng Wu, Seyedeh Fatemeh Haddadi Givi

We investigate twisted double bilayer graphene (TDBG), a four-layer system composed of two AB-stacked graphene bilayers rotated with respect to each other by a small angle. Our ab initio band structure calculations reveal a considerable energy gap at the c ...

AMER CHEMICAL SOC2020

Mechanical and Morphological Properties of Lignin-Based Thermosets

Cédric Terrier

The need for renewable alternatives for fossil-based aromatic material constituents is evident for a more sustainable society. Lignin is the largest source of naturally occurring aromatic compounds but has mainly been considered as waste material or energy ...

2020

A Molecular Dual Pump

Cristian Pezzato

Artificial molecular machines (AMMs) built from mechanically interlocked molecules (MIMs) can use energy ratchets to control the unidirectional motion of their component parts. These energy ratchets are operated by the alteration of kinetic barriers and th ...

AMER CHEMICAL SOC2019

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Berend Smit, Anne-Clémence Corminboeuf, Benjamin André René Meyer, Laurent Alexis Clément Vannay, Senja Dominique Barthel

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

2019

Electronic Relaxation Dynamics of UV-Photoexcited 2-Aminopurine-Thymine Base Pairs in Watson-Crick and Hoogsteen Conformations

Rebecca Ann Ingle, Hugo Jean Baptiste Marroux

The fluorescent analogue 2-aminopurine (2AP) of the canonical nucleobase adenine (6-aminopurine) base-pairs with thymine (T) without disrupting the helical structure of DNA. It therefore finds frequent use in molecular biology for probing DNA and RNA struc ...

AMER CHEMICAL SOC2019

Protein Bioconjugation to Carbon Nanotubes for Near-Infrared Sensing

Vitalijs Zubkovs

Single-walled carbon nanotubes (SWCNTs) are a promising material for electrochemical and optical biosensing applications. Their small dimensions, large surface area, indefinite photostability, and remarkable electronic properties make SWCNTs an ideal trans ...

EPFL2019

Photoinduced Charge Transfer Dynamics in Blue-Coloured Diketopyrrolopyrrole (DPP) Dye-Sensitized Solar Cells

Heewon Bahng

The inception of push-pull organic dyes utilizing the donor-pi conjugated bridge-acceptor (D-pi-A) motif has created a paradigm shift in the design of efficient nanocrystalline dye-sensitized solar cells (DSSCs), offering control over aesthetic and perform ...

EPFL2019

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019