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, Qian Wang, Jan Steggemann, Anna Mascellani, Yiming Li, Varun Sharma, Xin Chen, Arvind Shah, Rakesh Chawla, Matteo Galli, Jian Wang, João Miguel das Neves Duarte, Tagir Aushev, Matthias Wolf, Yi Zhang, Tian Cheng, Yixing Chen, Werner Lustermann, Andromachi Tsirou, Alexis Kalogeropoulos, Andrea Rizzi, Ioannis Papadopoulos, Paolo Ronchese, Hua Zhang, Leonardo Cristella, Siyuan Wang, Jessica Prisciandaro, Tao Huang, David Vannerom, Michele Bianco, Sebastiana Gianì, Sun Hee Kim, Davide Di Croce, Kun Shi, Wei Shi, Abhisek Datta, Jian Zhao, Federica Legger, Gabriele Grosso, Ji Hyun Kim, Donghyun Kim, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,

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

Lead-Oxygen Bond Length Distributions of the Relaxor Ferroelectric 0.67PbMg(1/3)Nb(2/3)O(3)-0.33PbTiO(3) from Pb-207 Nuclear Magnetic Resonance

David Lyndon Emsley, Brennan James Walder, Claudia Esther Avalos

We investigate changes in the local environment of Pb-207 sites in the relaxor ferroelectric 0.67PbMg(1/3)Nb(2/3)O(3)-0.33PbTiO(3) using variable temperature magic angle spinning nuclear magnetic resonance. We observe a Gaussian distribution of Pb-207 chem ...

AMER CHEMICAL SOC2019

Electronic Structures and Catalytic Activities of Niobium Oxides as Electrocatalysts in Liquid-Junction Photovoltaic Devices

Ulf Anders Hagfeldt, Sheng Meng, Sining Yun, Hang Liu

Two types of nanosized niobium oxides and their composites, pseudohexagonal Nb2O5 (TT-Nb2O5), monoclinic NbO2 (M-NbO2), and the coexistence of TT-Nb2O5 and M-NbO2 (TT-Nb2O5/M-NbO2), are successfully synthesized through the urea-metal chloride route, and th ...

WILEY-V C H VERLAG GMBH2019

Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair

Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis

To assess the effect of an 8-oxoguanine (8OG) defect base on the vertical ionization energies (VIEs) and electron affinities (VEAs) of DNA, density functional theory calculations were carried out for native and defect DNA bases and nucleotides, as well as ...

2019

Two-dimensional Rashba metals: Unconventional low-temperature transport properties

Claudio Grimaldi

Rashba spin-orbit coupling emerges in materials lacking of structural inversion symmetry, such as heterostructures, quantum wells, surface alloys and polar materials, just to mention few examples. It yields a coupling between the spin and momentum of elect ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Donor Effect on the Photoinduced Interfacial Charge Transfer Dynamics of D−π–A Diketopyrrolopyrrole Dye Sensitizers Adsorbed on Titanium Dioxide

Jacques-Edouard Moser, Ulf Anders Hagfeldt, Heewon Bahng

In this report, we investigate the effects of a strong electron-donating group on the electron injection and recombination processes of diketopyrrolopyrrole (DPP)-sensitized TiO2 films by comparing the dynamics of triphenylamine donor-installed DPP_A and d ...

2018

Electronic Levels of Excess Electrons in Liquid Water

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

Amer Chemical Soc2017

High-energy electronic interaction in the 3d band of high-temperature iron-based superconductors

Maryna Viazovska, Helmuth Berger

One of the most unique and robust experimental facts about iron-based superconductors is the renormalization of the electronic band dispersion by factor of 3 and more near the Fermi level. Obviously related to the electron pairing, this prominent deviation ...

2017

The Jones-Ray Effect Reinterpreted: Surface Tension Minima of Low Ionic Strength Electrolyte Solutions are caused by Electric Field Induced Water-Water Correlations

Sylvie Roke, Yixing Chen, Halil Ibrahim Okur

The surface tension of electrolyte solutions exhibits a minimum at millimolar electrolyte concentrations and then rises with increasing concentration. This minimum, known as the Jones-Ray effect, has been hotly debated over the past 80 years. If not consid ...

Elsevier2017

Bilayered polyurethane/dipole-dipole and H-bonding interaction reinforced hydrogels as thermo-responsive soft manipulators

Paul Joseph Dyson, Zhaofu Fei, Zhangjun Huang, Xunhui Wang, Haiyan Jia

Dipole-dipole and hydrogen-bonding interaction reinforced (DHIR) hydrogels that demonstrate both excellent thermo-responsive volume change and high mechanical strength have been developed. Their thermo-responsive volume change originates from the balance b ...

Royal Society of Chemistry2017

Conditional expanding bounds for two-variable functions over finite valuation rings

Van Thang Pham

In this paper, we use methods from spectral graph theory to obtain some results on the sum-product problem over finite valuation rings R of order q(r) which generalize recent results given by Hegyvari and Hennecart (2013). More precisely, we prove that, fo ...

Academic Press Ltd- Elsevier Science Ltd2017