Publications associées à Doublet non liant

Tailoring the Hybridization Density of DNA Biosensors through Tunable Surface Functionalization

Sandrine Gerber, Mounir Driss Mensi, Pauline Skigin, Perrine Agnes Edith Robin, Lucas Mayoraz

DNA biosensors are promising candidates for the development of point-of-care diagnosis methods. They can be inserted in microfluidic platforms, are often non-expensive, and can be produced for a variety of targeted analytes. However, their development face ...

Wiley-VHCA AG2023

Search for the Higgs boson decay to a pair of electrons in proton-proton collisions at √s=13 TeV

Matthias Finger, Konstantin Androsov, Jan Steggemann, Qian Wang, Yiming Li, Anna Mascellani, Varun Sharma, Xin Chen, Arvind Shah, Rakesh Chawla

A search is presented for the Higgs boson decay to a pair of electrons (e(+)e(-)) in proton-proton collisions at root s= 13 TeV. The data set was collected with the CMS experiment at the LHC between 2016 and 2018, corresponding to an integrated luminosity ...

Elsevier2023

Alchemical analysis of FDA approved drugs

Philippe Schwaller, Daniel Probst, Jean-Louis Reymond, Markus Orsi

Chemical space maps help visualize similarities within molecular sets. However, there are many different molecular similarity measures resulting in a confusing number of possible comparisons. To overcome this limitation, we exploit the fact that tools desi ...

2023

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Frédéric Célerse, Veronika Juraskova

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Laser photo-detachment combined with Langmuir probe in magnetized electronegative plasma: how the probe size affects the plasma dynamic?

Ivo Furno, Riccardo Agnello

Laser photo-detachment combined with a Langmuir probe (LP) is used to diagnose negative ion properties in electronegative plasmas. The technique relies on the combined use of a laser pulse and an LP. The laser pulse converts negative ions into electron-ato ...

2021

Revealing the Mechanism of Doping of spiro-MeOTAD via Zn Complexation in the Absence of Oxygen and Light

Ulf Anders Hagfeldt, Yasemin Saygili, Hui-Seon Kim, Bowen Yang, Jiajia Suo

In this study, a new mechanism for doping of spiro-MeOTAD by Zn(TFSI)(2) is revealed, which is completely different from the mechanism induced by LiTFSI. The oxidation of spiro-MeOTAD is facilitated by complexation between the zinc cation and tert-butylpyr ...

AMER CHEMICAL SOC2020

Black phosphorus quantum dots in inorganic perovskite thin films for efficient photovoltaic application

Michael Graetzel, Shaik Mohammed Zakeeruddin, Carole Graetzel, Mingkui Wang, Tong Zhang, Qingwei Li, Han Pan, Li Guan

Black phosphorus quantum dots (BPQDs) are proposed as effective seed-like sites to modulate the nucleation and growth of CsPbI2Br perovskite crystalline thin layers, allowing an enhanced crystallization and remarkable morphological improvement. We reveal t ...

2020

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

Triazene-Activated Donor–Acceptor Cyclopropanes: Ring-Opening and (3 + 2) Annulation Reactions

Rosario Scopelliti, Kay Severin, Jérôme Waser, Farzaneh Fadaei Tirani, Abdusalom Suleymanov, Zhaowen Dong, Bastian Antoine Rodolphe Claude Muriel, Eliott Hugo Joran Le Du

Donor–acceptor cyclopropanes substituted with 3,3-dialkyltriazenyl groups are described herein. The strong electron-donating character of the triazene renders the cyclopropanes highly reactive, allowing for catalyst-free ring-opening reactions with methano ...

2020

Fine-Tuning by Triple Bond of Carbazole Derivative Dyes to Obtain High Efficiency for Dye-Sensitized Solar Cells with Copper Electrolyte

Ulf Anders Hagfeldt, Li Zhang

Three novel dyes consisting of a 5,8,15-tris(2-ethylhexyl)-8,15-dihydro-SH-benzo[1,2-b:3,4-b':6,5-b '']tricarbazole (BTC) electron-donating group and a 4,7-bis(4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole (BTBT) pi-bridge with an anchoring group of phen ...

AMER CHEMICAL SOC2020