Concept

Théorie de l'orbitale moléculaire

Publications associées (215)

Method and device for sensing humidity with reversible molecular dimerization

László Forró, Arnaud Magrez, Endre Horvath, Primoz Rebernik Ribic

The present invention relates to the use of reversible dimerization of methylene blue (MB) for sensing humidity. The invention preferably uses titanate nanowires coated with MB. The self-organizational properties of MB on the surface of this nanostructured ...

2015

Nodal discontinuous Galerkin methods for fractional diffusion equations on 2D domain with triangular meshes

Jan Sickmann Hesthaven

This paper, as the sequel to previous work, develops numerical schemes for fractional diffusion equations on a two-dimensional finite domain with tri- angular meshes. We adopt the nodal discontinuous Galerkin methods for the full spatial discretization by ...

Elsevier2015

Force transmission during adhesion-independent migration

Andrew Charles Oates

When cells move using integrin-based focal adhesions, they pull in the direction of motion with large, â 1/4100 Pa, stresses that contract the substrate. Integrin-mediated adhesions, however, are not required for in vivo confined migration. During focal ad ...

2015

Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study

Ning Yan

Analysis of infrared spectra of palladium nanoparticles (NPs) immersed in the tri-tert-butyl-R-phosphonium-based ionic liquids (ILs) demonstrates that both cations and anions of the ILs interact with the NPs. According to quantum-chemical simulations of th ...

Royal Soc Chemistry2014

Exploration of zeroth-order Wavefunctions and Energies for Intramolecular Symmetry-Adapted Perturbation Theory

Jérôme Florian Gonthier

Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...

Amer Inst Physics2014

Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

Pablo Lopez Tarifa

Modeling proton-induced damage in biological systems, in particular in DNA building blocks, is of major concern in studies on cancer proton therapy. This is indeed an extremely complex process and analysis of the mechanism at the molecular level is of cruc ...

Springer2014

Bilayer splitting and wave functions symmetry in Sr3Ir2O7

Henrik Moodysson Rønnow, Marco Grioni, Johan Juul Chang, Luca Moreschini, Simon Karl Moser, Bastien Dalla Piazza

The influence of dimensionality on the electronic properties of layered perovskite materials remains an outstanding issue. We address it here for Sr3Ir2O7, the bilayer compound of the iridate Srn+1IrnO3n+1 series. By angle-resolved photoemission spectrosco ...

Amer Physical Soc2014

Simultaneous Visualization of Covalent and Non-Covalent Interactions Using Regions of Density Overlap

Piotr De Silva

We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a str ...

Amer Chemical Soc2014

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...

Amer Physical Soc2014

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Ursula Röthlisberger, Ivano Tavernelli, Pablo Lopez Tarifa

We use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing ele ...

2014

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