Concept

Linear molecular geometry

Related publications (13)

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Tuning the Size and Geometry of Heteroleptic Coordination Cages by Varying the Ligand Bent Angle

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Rujin Li

Spherical assemblies of the type [PdnL2n]2n+ can be obtained from PdII salts and curved N-donor ligands, L. It is well established that the bent angle, α, of the ligand is a decisive factor in the self-assembly process, with larger angles leading to comple ...

2021

Linear triglycerol-based fluorosurfactants show high potential for droplet-microfluidics-based biochemical assays

Esther Amstad, Irvine Lian Hao Ong, Abhishek Kumar Singh

Fluorosurfactants have expanded the landscape of high-value biochemical assays in microfluidic droplets, but little is known about how the spatial geometries and polarity of the head group contribute to the performance of fluorosurfactants. To decouple thi ...

ROYAL SOC CHEMISTRY2021

Seamless integration of design and Kirchhoff-Love shell analysis using analysis-suitable unstructured T-splines

Xiaodong Wei, Deepesh Toshniwal

Analysis-suitable T-splines (ASTS) including both extraordinary points and T-junctions are used to solve Kirchhoff-Love shell problems. Extraordinary points are required to represent surfaces with arbitrary topological genus. T-junctions enable local refin ...

ELSEVIER SCIENCE SA2020

Complex Magnetic Exchange Coupling between Co Nanostructures and Ni(111) across Epitaxial Graphene

Harald Brune, François Patthey, Stefano Rusponi, Marina Pivetta, Pietro Gambardella, Fabio Donati

We report on the magnetic coupling between isolated Co atoms as well as small Co islands and Ni(111) mediated by an epitaxial graphene layer. X-ray magnetic circular dichroism and scanning tunneling microscopy combined with density functional theory calcul ...

American Chemical Society2016

Understanding and Minimizing Density Functional Failures Using Dispersion Corrections

This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...

EPFL2012

Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals

Nicola Marzari

Triatomic transition-metal oxides in the "inserted dioxide" (O-M-O) structure represent one of the simplest examples of systems that undergo qualitative geometrical changes via subtle electronic-structure modulation. We consider here three transition-metal ...

2011

Studies of blob formation, propagation and transport mechanisms in basic experimental plasmas (TORPEX and CSDX)

Ambrogio Fasoli, Ivo Furno, Benoît Labit, Christian Gabriel Theiler, Stefan Müller

The findings of previous blob studies in the interchange-dominated regime of TORPEX helium (Müller et al 2007 Phys. Plasmas 14 110704) and hydrogen plasmas (Furno et al 2008 Phys. Rev. Lett. 100 055004) are summarized and compared. The onset of blobs is s ...

Institute of Physics2009

Studies of blob formation, propagation and transport mechanisms in basic experimental plasmas (TORPEX and CSDX)

Ambrogio Fasoli, Ivo Furno, Benoît Labit, Christian Gabriel Theiler, Stefan Müller

The findings of previous blob studies in the interchange-dominated regime of TORPEX helium (Muller et al 2007 Phys. Plasmas 14 110704) and hydrogen plasmas (Furno et al 2008 Phys. Rev. Lett. 100 055004) are summarized and compared. The onset of blobs is st ...

Institute of Physics2009

The reactivity of 2-fluoro- and 2-chloropyridines toward sodium ethoxide: Factors governing the rates of nucleophilic (het)aromatic substitutions

Thierry Rausis

The relative displacement rates of the halide substituent from 2-fluoro- and 2-chloropyridines by EtONa in EtOH at +25 Deg were assessed by competition kinetics. The 2-fluoropyridine reacts 320 times faster than the chloro analog. A CF3 group increases the ...

2005

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