Publications associées à Théorie de la liaison de valence

From local resynchronization to global pattern recovery in the zebrafish segmentation clock

Integrity of rhythmic spatial gene expression patterns in the vertebrate segmentation clock requires local synchronization between neighboring cells by Delta-Notch signaling and its inhibition causes defective segment boundaries. Whether deformation of the ...

ELIFE SCIENCES PUBLICATIONS LTD2021

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

Carbon Dioxide Reduction by Multimetallic Uranium(IV) Complexes Supported by Redox-Active Schiff Base Ligands

Rosario Scopelliti, Marinella Mazzanti, Marta Falcone, Nadir Jori

The synthesis, structure, and reactivity with CO2 and CS2 of new U(IV) complexes with a redox-active Schiff base are reported. The reaction of UI3 with the heptadentate Schiff base ligand 2,2',2 ''-tris(salicylideneimino)-triethylamine (trensal) did not le ...

AMER CHEMICAL SOC2020

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

Klaus Kern, Hagen Klauk, Uta Schlickum, Peter Wahl, 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-V C H 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, 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

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Berend Smit, Benjamin André René Meyer, Senja Dominique Barthel, Laurent Alexis Clément Vannay, Amber Kashan Mace

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 ...

AMER CHEMICAL SOC2019

Numerical investigation of the mixed-mode failure of snow

Johan Alexandre Philippe Gaume, Dominika Mulak

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, ...

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Théorie de la liaison de valence

From local resynchronization to global pattern recovery in the zebrafish segmentation clock

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution

Carbon Dioxide Reduction by Multimetallic Uranium(IV) Complexes Supported by Redox-Active Schiff Base Ligands

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

To bend or not to bend, the dilemma of multiple bonds

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

Transferable Machine-Learning Model of the Electron Density

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Numerical investigation of the mixed-mode failure of snow

Graph Chatbot

Chattez avec Graph Search

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

Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution

From local resynchronization to global pattern recovery in the zebrafish segmentation clock

Carbon Dioxide Reduction by Multimetallic Uranium(IV) Complexes Supported by Redox-Active Schiff Base Ligands

Transferable Machine-Learning Model of the Electron Density

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

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

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

To bend or not to bend, the dilemma of multiple bonds

Numerical investigation of the mixed-mode failure of snow