Lista de obras - Davide Ceresoli - Dominio Público Uruguay

A converse approach to the calculation of NMR shielding tensors

artículo científico publicado en 2009

A polynomial Ansatz for norm-conserving pseudopotentials

artículo científico publicado en 2018

Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes

artículo científico publicado en 2020

Ab initioconverse NMR approach for pseudopotentials

artículo científico publicado en 2010

Advanced capabilities for materials modelling with Quantum ESPRESSO.

artículo científico publicado en 2017

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

artículo científico publicado en 2016

DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

article by Roberta Pigliapochi et al published 8 February 2017 in Physical Review B

First principles NMR study of fluorapatite under pressure

artículo científico publicado en 2012

First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes

scholarly article in Physical Review B, vol. 85 no. 11, March 2012

Investigation of the high pressure phase BiS2: Temperature-resolved structure and compression behavior to 60 GPa

Local Structure and Magnetism of Fe2O3 Maghemite Nanocrystals: The Role of Crystal Dimension

scientific article published on 30 April 2020

Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions

artículo científico publicado en 2018

NCImilano: an electron-density-based code for the study of noncovalent interactions

NMR shifts for polycyclic aromatic hydrocarbons from first-principles

artículo científico publicado en 2009

Near-IR Emitting Iridium(III) Complexes with Heteroaromatic β-Diketonate Ancillary Ligands for Efficient Solution-Processed OLEDs: Structure-Property Correlations

artículo científico publicado en 2016

Orbital magnetization in extended systems

scientific article published on 01 September 2005

Peak effect versus skating in high-temperature nanofriction

artículo científico publicado en 2007

Periodic subsystem density-functional theory ⬇️

scientific article published on 01 November 2014

Phase stability of theSrMnO3hexagonal perovskite system at high pressure and temperature

artículo científico publicado en 2014

Physics of solid and liquid alkali halide surfaces near the melting point.

artículo científico publicado en 2005

Playing quantum hide-and-seek with the muon: localizing muon stopping sites

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

artículo científico publicado en 2009

Quantum states of muons in fluorides

scholarly article in Physical Review B, vol. 87 no. 12, March 2013

Source function and plane waves: Toward complete bader analysis.

artículo científico publicado en 2016

Spin diffusion in the low-dimensional molecular quantum Heisenberg antiferromagnetCu(pyz)(NO3)2detected with implanted muons ⬇️

scholarly article in Physical Review B, vol. 91 no. 14, April 2015

Subsystem real-time time dependent density functional theory. ⬇️

artículo científico publicado en 2015

Thermoelastic properties ofα-iron from first-principles

artículo científico publicado en 2015

Trapping of excitons at chemical defects in polyethylene

artículo científico publicado en 2004

Upper limit to the ultimate achievable emission wavelength in near-IR emitting cyclometalated iridium complexes.

artículo científico publicado en 2017

Vibrational and thermoelastic properties of bcc iron from selected EAM potentials

artículo científico publicado en 2018

Why are alkali halide surfaces not wetted by their own melt?

artículo científico publicado en 2005

β-Diketonate ancillary ligands in heteroleptic iridium complexes: a balance between synthetic advantages and photophysical troubles

artículo científico publicado en 2018

π-π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-tri-aza-acephenanthrylene.

artículo científico publicado en 2018

Lista de obras de Davide Ceresoli

A converse approach to the calculation of NMR shielding tensors

A polynomial Ansatz for norm-conserving pseudopotentials

Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes

Ab initioconverse NMR approach for pseudopotentials

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

First principles NMR study of fluorapatite under pressure

First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes

Investigation of the high pressure phase BiS2: Temperature-resolved structure and compression behavior to 60 GPa

Local Structure and Magnetism of Fe2O3 Maghemite Nanocrystals: The Role of Crystal Dimension

Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions

NCImilano: an electron-density-based code for the study of noncovalent interactions

NMR shifts for polycyclic aromatic hydrocarbons from first-principles

Near-IR Emitting Iridium(III) Complexes with Heteroaromatic β-Diketonate Ancillary Ligands for Efficient Solution-Processed OLEDs: Structure-Property Correlations

Orbital magnetization in extended systems

Peak effect versus skating in high-temperature nanofriction

Periodic subsystem density-functional theory ⬇️

Phase stability of theSrMnO3hexagonal perovskite system at high pressure and temperature

Physics of solid and liquid alkali halide surfaces near the melting point.

Playing quantum hide-and-seek with the muon: localizing muon stopping sites

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum states of muons in fluorides

Source function and plane waves: Toward complete bader analysis.

Spin diffusion in the low-dimensional molecular quantum Heisenberg antiferromagnetCu(pyz)(NO3)2detected with implanted muons ⬇️

Subsystem real-time time dependent density functional theory. ⬇️

Thermoelastic properties ofα-iron from first-principles

Trapping of excitons at chemical defects in polyethylene

Upper limit to the ultimate achievable emission wavelength in near-IR emitting cyclometalated iridium complexes.

Vibrational and thermoelastic properties of bcc iron from selected EAM potentials

Why are alkali halide surfaces not wetted by their own melt?

β-Diketonate ancillary ligands in heteroleptic iridium complexes: a balance between synthetic advantages and photophysical troubles

π-π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-tri-aza-acephenanthrylene.

Investigation of the high pressure phase BiS2: Temperature-resolved structure and compression behavior to 60 GPa