List of works - Gian-Marco Rignanese

(Invited) First-Principles Investigation of High-k Dielectrics for Nonvolatile Memories

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

scientific article published on 17 February 2017

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

ABINIT: Overview and focus on selected capabilities

scientific article published on 01 March 2020

Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries

Abinitiostudy of the volume dependence of dynamical and thermodynamical properties of silicon

scientific article published on 01 February 1996

An ab initio electronic transport database for inorganic materials

scientific article

Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities

scientific article published in 2022

Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory

scientific article published in Physical Review Letters

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

scholarly article in Physical Review B, vol. 87 no. 7, February 2013

Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

scientific article published on 2 June 2015

Charge and spin transport in single and packed ruthenium-terpyridine molecular devices: Insight from first-principles calculations.

scientific article published on 23 August 2016

ChemEnv: a fast and robust coordination environment identification tool

scientific article published on 21 July 2020

Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Diabetic autonomic neuropathy and impaired human pancreatic polypeptide secretion in response to food

scientific article published in February 1987

Dielectric Constants of Zr Silicates: A First-Principles Study

scientific article published in Physical Review Letters

Electronic Properties of Hybrid Zinc Oxide–Oligothiophene Nanostructures

Electronic Properties of Interfaces and Defects from Many-Body Perturbation Theory: Recent Developments and Applications

Electronic Structure of Carbon Nanocones

scientific article published in Physical Review Letters

Electronic transport properties of 1,1'-ferrocene dicarboxylic acid linked to Al(111) electrodes

scientific article published in December 2009

FireWorks: a dynamic workflow system designed for high-throughput applications

First-Principles Study of Dynamical and Dielectric Properties of Orthorhombic Phases of Group IVb Transition Metal Oxides

First-principle studies of the lattice dynamics of crystals, and related properties

First-principles study of paraelectric and ferroelectricCsH2PO4including dispersion forces: Stability and related vibrational, dielectric, and elastic properties

scholarly article in Physical Review B, vol. 95 no. 2, January 2017

Glutathione Transferase: A First-Principles Study of the Active Site

article published in 2000

High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide

High-Throughput Identification of Electrides from All Known Inorganic Materials

High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

scientific article published on 11 July 2019

High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers

scientific article published in 2021

High-throughput density-functional perturbation theory phonons for inorganic materials.

scientific article

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

Identification and design principles of low hole effective mass p-type transparent conducting oxides

scientific article published on January 2013

Influence of the “second gap” on the transparency of transparent conducting oxides: An ab initio study ⬇️

Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity

scientific article published on 01 June 2020

Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states. ⬇️

scientific article published on 31 March 2015

Metal phosphides as potential thermoelectric materials

OPTIMADE, an API for exchanging materials data

scientific article published on 12 August 2021

Origin of Magnetism and Quasiparticles Properties in Cr-DopedTiO2

scientific article published in Physical Review Letters

Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides

scholarly article in Physical Review B, vol. 95 no. 20, May 2017

Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides

Oxygen evolution reaction electrocatalysis on SrIrO3 grown using molecular beam epitaxy

article published in 2016

Quasiparticle Effects on Tunneling Currents: A Study ofC2H4Adsorbed on theSi(001)-(2×1)Surface

scientific article published in Physical Review Letters

Quasiparticle calculations of the electronic properties ofZrO2andHfO2polymorphs and their interface with Si

scholarly article in Physical Review B, vol. 81 no. 3, January 2010

Reproducibility in density functional theory calculations of solids

scientific article

Room Temperature Peierls Distortion in Small Diameter Nanotubes

scientific article published in Physical Review Letters

Scaling hypothesis for corrections to total energy and stress in plane-wave-based ab initio calculations

scientific article published on 01 September 1995

Solving Chemistry Problems via an End-to-End Approach: A Proof of Concept

scientific article published on 12 October 2020

Statistical Analysis of Coordination Environments in Oxides

Structural design principles for low hole effective mass s-orbital-based p-type oxides

Superconductivity in Dopedsp3Semiconductors: The Case of the Clathrates

scientific article published in Physical Review Letters

The Limited Predictive Power of the Pauling Rules

scientific article published on 17 February 2020

Transparent conducting materials discovery using high-throughput computing

scientific article published in 2019

Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study

scientific article published on 27 October 2017

Van der Waals Interactions and Anharmonicity in the Lattice Vibrations, Dielectric Constants, Effective Charges, and Infrared Spectra of the Organic–Inorganic Halide Perovskite CH3NH3PbI3

List of works by Gian-Marco Rignanese

(Invited) First-Principles Investigation of High-k Dielectrics for Nonvolatile Memories

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

ABINIT: Overview and focus on selected capabilities

Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries

Abinitiostudy of the volume dependence of dynamical and thermodynamical properties of silicon

An ab initio electronic transport database for inorganic materials

Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities

Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

Charge and spin transport in single and packed ruthenium-terpyridine molecular devices: Insight from first-principles calculations.

ChemEnv: a fast and robust coordination environment identification tool

Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Diabetic autonomic neuropathy and impaired human pancreatic polypeptide secretion in response to food

Dielectric Constants of Zr Silicates: A First-Principles Study

Electronic Properties of Hybrid Zinc Oxide–Oligothiophene Nanostructures

Electronic Properties of Interfaces and Defects from Many-Body Perturbation Theory: Recent Developments and Applications

Electronic Structure of Carbon Nanocones

Electronic transport properties of 1,1'-ferrocene dicarboxylic acid linked to Al(111) electrodes

FireWorks: a dynamic workflow system designed for high-throughput applications

First-Principles Study of Dynamical and Dielectric Properties of Orthorhombic Phases of Group IVb Transition Metal Oxides

First-principle studies of the lattice dynamics of crystals, and related properties

First-principles study of paraelectric and ferroelectricCsH2PO4including dispersion forces: Stability and related vibrational, dielectric, and elastic properties

Glutathione Transferase: A First-Principles Study of the Active Site

High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide

High-Throughput Identification of Electrides from All Known Inorganic Materials

High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers

High-throughput density-functional perturbation theory phonons for inorganic materials.

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

Identification and design principles of low hole effective mass p-type transparent conducting oxides

Influence of the “second gap” on the transparency of transparent conducting oxides: An ab initio study ⬇️

Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity

Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states. ⬇️

Metal phosphides as potential thermoelectric materials

OPTIMADE, an API for exchanging materials data

Origin of Magnetism and Quasiparticles Properties in Cr-DopedTiO2

Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides

Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides

Oxygen evolution reaction electrocatalysis on SrIrO3 grown using molecular beam epitaxy

Quasiparticle Effects on Tunneling Currents: A Study ofC2H4Adsorbed on theSi(001)-(2×1)Surface

Quasiparticle calculations of the electronic properties ofZrO2andHfO2polymorphs and their interface with Si

Reproducibility in density functional theory calculations of solids

Room Temperature Peierls Distortion in Small Diameter Nanotubes

Scaling hypothesis for corrections to total energy and stress in plane-wave-based ab initio calculations

Solving Chemistry Problems via an End-to-End Approach: A Proof of Concept

Statistical Analysis of Coordination Environments in Oxides

Structural design principles for low hole effective mass s-orbital-based p-type oxides

Superconductivity in Dopedsp3Semiconductors: The Case of the Clathrates

The Limited Predictive Power of the Pauling Rules

Transparent conducting materials discovery using high-throughput computing

Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study

Van der Waals Interactions and Anharmonicity in the Lattice Vibrations, Dielectric Constants, Effective Charges, and Infrared Spectra of the Organic–Inorganic Halide Perovskite CH3NH3PbI3