Publications de Piotr De Silva

Crystallization and Organic Field-Effect Transistor Performance of a Hydrogen-Bonded Quaterthiophene

Rosario Scopelliti, Holger Frauenrath, Anne-Clémence Corminboeuf, Philippe Bugnon, Stéphane Suarez, Riccardo Petraglia, Bilal Özen, Jan Gebers, Piotr De Silva

Crystalline thin films of pi-conjugated molecules are relevant as the active layers in organic electronic devices. Therefore, materials with enhanced control over the supramolecular arrangement, crystallinity, and thin-film morphology are desirable. Herein ...

2020

Improving self-consumption of on-site PV generation through deploying flexibility in building thermal mass

Jean-Louis Scartezzini, Dasaraden Mauree, Piotr De Silva

As PV is considered prospective for decarbonizing the building sector, the self-consumption of on-site PV generation, which is susceptible to the temporal mismatch between solar radiation and energy demand, greatly affects the overall performance of improv ...

IOP2019

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

Anne-Clémence Corminboeuf, Piotr De Silva

The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745–3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and mole ...

American Institute of Physics2015

A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

Anne-Clémence Corminboeuf, Piotr De Silva

We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)] ...

American Institute of Physics2015

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

Anne-Clémence Corminboeuf, 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