Concept

Coordinate covalent bond

Related publications (253)

Modeling non-covalent interactions in condensed phase

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

EPFL2022

Overcome Low Intrinsic Conductivity of NiOx Through Triazinyl Modification for Highly Efficient and Stable Inverted Perovskite Solar Cells

Ulf Anders Hagfeldt, Bowen Yang, Hui Chen, Jiabao Yang, Tong Wang

Nickel oxide (NiOx) is a promising hole transport material in inverted organic-inorganic metal halide perovskite solar cells. However, its low intrinsic conductivity hinders its further improvement in device performance. Here, we employ a trimercapto-s-tri ...

WILEY-V C H VERLAG GMBH2022

Photochemical Alkynylations with Hypervalent Iodine Reagents

Stephanie Grace Elizabeth Amos

Over the past twenty years, photochemical transformations have gained in importance in organic chemistry. Indeed, the development of photocatalysts has allowed the use of visible light as an energy source for chemical transformations. More specifically, ph ...

EPFL2022

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

Urea Derivative-Promoted CsPbl(2)Br Perovskite Solar Cells with High Open-Circuit Voltage

Yang Liu, Bowen Yang, Chen Li, Xin Guo

Inorganic perovskite solar cells (PSCs) have witnessed extraordinary advances owing to their prominent stability against thermal aging. However, they suffer from a phase transition from black phase to yellow phase under ambient conditions and serious energ ...

WILEY-V C H VERLAG GMBH2022

Over the last few years, thanks to rapid development of molecular engineering and perovskite composition, it has allowed extremely promising solar energy conversion to achieve a certified power conversion efficiency (PCE) of over 25% for perovskite solar c ...

EPFL2022

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We report an enantioselective palladium-catalyzed trans-hydroalkoxylation of propargylic amines with a trifluoroacetaldehydederived tether to build chiral oxazolidines. Diastereoselective hydrogenation using a heterogeneous palladium catalyst then gave acc ...

AMER CHEMICAL SOC2022

Zn(II) and Cu(II) tetrakis(diarylamine)phthalocyanines as hole-transporting materials for perovskite solar cells

Mohammad Khaja Nazeeruddin, Hiroyuki Kanda, Jianxing Xia, Kasparas Rakstys, Cansu Igci, Nadja Isabelle Desiree Klipfel, Pavel Culik, Wei Li

Finding new hole-transporting materials (HTMs) suitable for replacing the state-of-the-art spiro-OMe-TAD is still challenging. In this work, newly synthesized diarylamine-substituted metal phthalocyanines (MPcs, M 1/4 Zn(II) or Cu(II)) functionalized with ...

ELSEVIER SCI LTD2022

Chitosan Functionalization: Covalent and Non-Covalent Interactions and Their Characterization

Sandrine Gerber, Céline Marie Anne Journot, Laura Camille Louise Nicolle

Chitosan (CS) is a natural biopolymer that has gained great interest in many research fields due to its promising biocompatibility, biodegradability, and favorable mechanical properties. The versatility of this low-cost polymer allows for a variety of chem ...

2021

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There is an increasing interest in cationic polymers as important constituents of non-viral gene delivery vectors. In the present study, we developed a versatile synthetic route for the production of covalent polymeric conjugates consisting of water-solubl ...

2021

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