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Concept

Valence bond theory

Related publications (32)

Controlling Single Molecule Conductance by a Locally Induced Chemical Reaction on Individual Thiophene Units

Klaus Kern, Uta Schlickum, Ivan Pentegov, Verena Katharina Schendel

Among the prerequisites for the progress of single-molecule-based electronic devices are a better understanding of the electronic properties at the individual molecular level and the development of methods to tune the charge transport through molecular jun ...

Wiley-VCH Verlag GmbH2020

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

Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals

Nicola Marzari, Matteo Cococcioni

Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...

AMER PHYSICAL SOC2019

Transferable Machine-Learning Model of the Electron Density

Michele Ceriotti, Anne-Clémence Corminboeuf, Alberto Fabrizio, David Mark Wilkins, Benjamin André René Meyer, Andrea Grisafi

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

Small Molecule Activation by Multimetallic Uranium Complexes

Marta Falcone

The development of new processes for the selective and sustainable transformation of abundant small molecules constitutes one of the major research areas in inorganic and organometallic chemistry. These molecules as CO2, CO, N2 and H2 are abundant reservoi ...

EPFL2019

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

Numerical investigation of the mixed-mode failure of snow

Johan Alexandre Philippe Gaume

The failure of a weak snow layer underlying a cohesive slab is the primary step in the release process of a dry snow slab avalanche. The complex and heterogeneous microstructure of snow limits our understanding of failure initiation inside the weak layer, ...

2019

Auger-induced charge migration

Christoph Bostedt

Novel perspectives of controlling molecular systems have recently arisen from the possibility of generating attosecond pulses in the ultraviolet regime and tailoring electron dynamics in its natural time scale. The cornerstone mechanism is the so-called ch ...

2018

Kondo lattice excitation observed using resonant inelastic x-ray scattering at the YbM5 edge

Marco Grioni, Thorsten Schmitt, Marco Guarise

We present a study of the resonant inelastic scattering response of YbInCu4 excited at the tender YbM5 x-ray edge. In the high-temperature, paramagnetic phase, we observe a multiplet structure which can be understood at an ionic level. Upon cooling through ...

AMER PHYSICAL SOC2018

Polycation Interactions with Zwitterionic Phospholipid Monolayers on Oil Nanodroplets Suspensions in Water (D2O) Probed by Sum Frequency Scattering

Sylvie Roke, Nikolay Smolentsev

By combining dynamic light scattering (DLS) measurements and infrared (IR) spectroscopy with the interface- and bond-specificity of vibrational sum frequency generation scattering (SFS) spectroscopy, we probe several structural aspects of how zwitterionic ...

2018

Are pi-pi Interactions in Ionic Liquids Related to Conductivities?

Paul Joseph Dyson, Rosario Scopelliti, Farzaneh Fadaei Tirani, Zhaofu Fei, Zhangjun Huang

A series of functionalised imidazolium halide salts with substituents able to form pi-bonds have been prepared and characterised. Subsequent reaction of these imidazolium halides with Ag[C(CN)(3)] affords imidazolium-based ionic liquids (ILs), some of whic ...

WILEY-V C H VERLAG GMBH2018

CO Cleavage and CO2 Functionalization under Mild Conditions by a Multimetallic CsU2 Nitride Complex

Rosario Scopelliti, Marinella Mazzanti, Lucile Sylvie Danielle Chatelain, Marta Falcone

Novel efficient chemical processes involving cheap and widely accessible carbon dioxide or carbon monoxide under mild conditions for the production of valuable chemical products are highly desirable in the current energetic context. Uranium nitride materia ...

2017