List of works - Silvana Botti

Ab Initio Calculations of the Anisotropic Dielectric Tensor ofGaAs/AlAs Superlattices

scientific article published in Physical Review Letters

Ab Initio Electronic Gaps of Ge Nanodots: The Role of Self-Energy Effects

Anisotropic layered Bi2Te3-In2Te3 composites: control of interface density for tuning of thermoelectric properties

scientific article published on 8 March 2017

Atomic and electronic properties of quasi-one-dimensional MOS2 nanowires

scientific article published in January 2013

Benchmark Many-Body GW and Bethe-Salpeter Calculations for Small Transition Metal Molecules.

scientific article published on September 2014

Carbon structures and defect planes in diamond at high pressure

scholarly article in Physical Review B, vol. 88 no. 1, July 2013

Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces

scholarly article in Physical Review B, vol. 78 no. 3, July 2008

Comment on “Quantum Confinement and Electronic Properties of Silicon Nanowires”

scientific article published in Physical Review Letters

Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”

scientific article published in Physical Review Letters

Computational acceleration of prospective dopant discovery in cuprous iodide

scientific article published on 29 July 2019

Conducting boron sheets formed by the reconstruction of the α-boron (111) surface.

scientific article

Correction to Prediction of Stable Nitride Perovskites

scholarly article published in Chemistry of Materials

Crystal Structure of Cold Compressed Graphite

scientific article published in Physical Review Letters

Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure

scholarly article in Carbon, vol. 69, April 2014

Direct-bandgap emission from hexagonal Ge and SiGe alloys

scientific article published in 2020

Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides

scientific article published in Physical Review Letters

Efficient and improved prediction of the band offsets at semiconductorheterojunctions from meta-GGA density functionals: a benchmark study

scientific article published in 2022

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

scientific article published on 01 July 2007

Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation Potential

scientific article published on 09 July 2021

Energy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solids

article

Enhancing the Superconducting Transition Temperature ofBaSi2by Structural Tuning

scientific article published in Physical Review Letters

Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme. ⬇️

scientific article published on 7 April 2015

First-principles predicted low-energy structures of NaSc(BH4)4

High-Pressure Structures of Disilane and Their Superconducting Properties

scientific article published in Physical Review Letters

High-throughput search of ternary chalcogenides for p-type transparent electrodes

scientific article published on 7 March 2017

Investigation of new phases in the Ba-Si phase diagram under high pressure using ab initio structural search

scientific article published on 29 February 2016

Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids

scientific article published on 11 August 2019

Local Hybrid Density Functional for Interfaces.

scientific article

Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials

scientific article published on 16 March 2020

Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory

scholarly article in Physical Review B, vol. 69 no. 15, April 2004

Low-Energy Polymeric Phases of Alanates

scientific article published in Physical Review Letters

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

scholarly article by Silvana Botti et al published 27 September 2012 in Physical Review B

Materials Design On-the-Fly

scientific article published in August 2015

Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations

scientific article published on 25 July 2011

Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure

scientific article published on 11 July 2016

Novel Structural Motifs in Low Energy Phases ofLiAlH4

scientific article published in Physical Review Letters

Novel phases of lithium-aluminum binaries from first-principles structural search.

scientific article

Novel two-dimensional silicon-carbon binaries by crystal structure prediction

scientific article published on 09 April 2020

On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

scientific article published on 01 October 2019

Optical and magnetic properties of boron fullerenes

scientific article published on 09 April 2009

Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation

scientific article published on 01 August 2015

Origin of the Optical Contrast in Phase-Change Materials

scientific article published in Physical Review Letters

Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning

scholarly article by Jonathan Schmidt et al published 7 June 2017 in Chemistry of Materials

Predicting the stability of ternary intermetallics with density functional theory and machine learning

scientific article published on 01 June 2018

Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries

scientific article published in 2022

Prediction of a novel monoclinic carbon allotrope

Publisher's Note: "On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy" [J. Chem. Phys. 151, 161102 (2019)]

scientific article published on 01 December 2019

Radial collapse of carbon nanotubes for conductivity optimized polymer composites

scholarly article in Carbon, vol. 106, September 2016

Raman activity ofsp3carbon allotropes under pressure: A density functional theory study

scholarly article in Physical Review B, vol. 85 no. 15, April 2012

Strong Interplay between Structure and Electronic Properties inCuIn(S,Se)2: A First-Principles Study

scientific article published in Physical Review Letters

Strong Renormalization of the Electronic Band Gap due to Lattice Polarization in theGWFormalism

scientific article published in Physical Review Letters

Superconductivity in an expanded phase of ZnO: an ab initio study

scholarly article by D Hapiuk et al published 17 April 2015 in New Journal of Physics

Superconductivity in layered binary silicides: A density functional theory study

scholarly article by José A. Flores-Livas et al published 4 November 2011 in Physical Review B

TDDFT from molecules to solids: The role of long-range interactions

article published in 2005

The planar-to-tubular structural transition in boron clusters from optical absorption.

scientific article

Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities

scientific article published in May 2007

p Doping in Expanded Phases of ZnO: An Ab Initio Study

scientific article published in Physical Review Letters

List of works by Silvana Botti

Ab Initio Calculations of the Anisotropic Dielectric Tensor ofGaAs/AlAs Superlattices

Ab Initio Electronic Gaps of Ge Nanodots: The Role of Self-Energy Effects

Anisotropic layered Bi2Te3-In2Te3 composites: control of interface density for tuning of thermoelectric properties

Atomic and electronic properties of quasi-one-dimensional MOS2 nanowires

Benchmark Many-Body GW and Bethe-Salpeter Calculations for Small Transition Metal Molecules.

Carbon structures and defect planes in diamond at high pressure

Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces

Comment on “Quantum Confinement and Electronic Properties of Silicon Nanowires”

Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”

Computational acceleration of prospective dopant discovery in cuprous iodide

Conducting boron sheets formed by the reconstruction of the α-boron (111) surface.

Correction to Prediction of Stable Nitride Perovskites

Crystal Structure of Cold Compressed Graphite

Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure

Direct-bandgap emission from hexagonal Ge and SiGe alloys

Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides

Efficient and improved prediction of the band offsets at semiconductorheterojunctions from meta-GGA density functionals: a benchmark study

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation Potential

Energy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solids

Enhancing the Superconducting Transition Temperature ofBaSi2by Structural Tuning

Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme. ⬇️

First-principles predicted low-energy structures of NaSc(BH4)4

High-Pressure Structures of Disilane and Their Superconducting Properties

High-throughput search of ternary chalcogenides for p-type transparent electrodes

Investigation of new phases in the Ba-Si phase diagram under high pressure using ab initio structural search

Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids

Local Hybrid Density Functional for Interfaces.

Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials

Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory

Low-Energy Polymeric Phases of Alanates

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

Materials Design On-the-Fly

Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations

Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure

Novel Structural Motifs in Low Energy Phases ofLiAlH4

Novel phases of lithium-aluminum binaries from first-principles structural search.

Novel two-dimensional silicon-carbon binaries by crystal structure prediction

On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

Optical and magnetic properties of boron fullerenes

Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation

Origin of the Optical Contrast in Phase-Change Materials

Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning

Predicting the stability of ternary intermetallics with density functional theory and machine learning

Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries

Prediction of a novel monoclinic carbon allotrope

Publisher's Note: "On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy" [J. Chem. Phys. 151, 161102 (2019)]

Radial collapse of carbon nanotubes for conductivity optimized polymer composites

Raman activity ofsp3carbon allotropes under pressure: A density functional theory study

Strong Interplay between Structure and Electronic Properties inCuIn(S,Se)2: A First-Principles Study

Strong Renormalization of the Electronic Band Gap due to Lattice Polarization in theGWFormalism

Superconductivity in an expanded phase of ZnO: an ab initio study

Superconductivity in layered binary silicides: A density functional theory study

TDDFT from molecules to solids: The role of long-range interactions

The planar-to-tubular structural transition in boron clusters from optical absorption.

Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities

p Doping in Expanded Phases of ZnO: An Ab Initio Study