List of works - Boris Kozinsky

A Critical Review of Li∕Air Batteries

article

Accelerated Screening of Thermoelectric Materials by First-Principles Computations of Electron-Phonon Scattering

AiiDA: automated interactive infrastructure and database for computational science ⬇️

An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Atomic-Scale STEM Analysis Shows Structural Changes of Au–Pd Nanoparticles in Various Gaseous Environments

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

CIDER: An Expressive, Nonlocal Feature Set for Machine Learning Density Functionals with Exact Constraints

scientific article published on 02 March 2022

Chelation-Induced Reversal of Negative Cation Transference Number in Ionic Liquid Electrolytes

scientific article published on 19 March 2020

Computational Raman spectroscopy of organometallic reaction products in lithium and sodium-based battery systems

scientific article

Correlated electron states and transport in triangular arrays

scholarly article in Physical Review B, vol. 72 no. 23, December 2005

Effect of Frustrated Rotations on the Pre-Exponential Factor for Unimolecular Reactions on Surfaces: A Case Study of Alkoxy Dehydrogenation

scientific article published in 2019

Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes ⬇️

scientific article published on 5 February 2016

Effects of filling inCoSb3: Local structure, band gap, and phonons from first principles

scholarly article in Physical Review B, vol. 81 no. 4, January 2010

Electron-phonon interactions and the intrinsic electrical resistivity of graphene. ⬇️

scientific article published on 13 February 2014

Electronic transport properties of pnictogen-substituted skutterudites with alkaline-earth fillers

Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

scholarly article in Physical Review B, vol. 85 no. 24, June 2012

Electrostatics in periodic boundary conditions and real-space corrections

scholarly article in Physical Review B, vol. 77 no. 11, March 2008

Enhanced thermoelectric properties of n-type NbCoSn half-Heusler by improving phase purity

Erratum: Electrostatics in periodic boundary conditions and real-space corrections [Phys. Rev. B77, 115139 (2008)]

scholarly article published in Physical Review B

Erratum: “Secular Evolution of Hierarchical Triple Star Systems” (ApJ, 535, 385 [2000])

scientific article published in the Astrophysical Journal

Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance

article

Frequency of Filler Vibrations in CoSb3Skutterudites: A Mechanical Interpretation

From order to disorder: The structure of lithium-conducting garnets Li7−xLa3TaxZr2−xO12 (x=0–2)

Fundamental Limits to the Electrochemical Impedance Stability of Dielectric Elastomers in Bioelectronics

scientific article published on 10 December 2019

General Trend of a Negative Li Effective Charge in Ionic Liquid Electrolytes

scientific article published on 25 April 2019

High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

scholarly article in Physical Review B, vol. 89 no. 13, April 2014

Identifying Capacity Limitations in the Li/Oxygen Battery Using Experiments and Modeling

Insights and challenges of applying the GW method to transition metal oxides ⬇️

scientific article

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

scientific article published on 11 March 2022

NbFeSb-based p-type half-Heuslers for power generation applications

OPTIMADE, an API for exchanging materials data

scientific article published on 12 August 2021

Quasiharmonic Vibrational Properties of TiNiSn from Ab Initio Phonons

article

Relationship between Segmental Dynamics Measured by Quasi-Elastic Neutron Scattering and Conductivity in Polymer Electrolytes

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study

scientific article published in Physical Review Letters

Role of phonon dispersion in studying phonon mean free paths in skutterudites

Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes

scientific article published on 26 July 2019

Scaling the Leading Accuracy of Deep Equivariant Models to Biomolecular Simulations of Realistic Size

scientific article published on 15 November 2023

Screening for high-performance piezoelectrics using high-throughput density functional theory

scholarly article in Physical Review B, vol. 84 no. 1, July 2011

Static Dielectric Properties of Carbon Nanotubes from First Principles

scientific article published in Physical Review Letters

List of works by Boris Kozinsky

A Critical Review of Li∕Air Batteries

Accelerated Screening of Thermoelectric Materials by First-Principles Computations of Electron-Phonon Scattering

AiiDA: automated interactive infrastructure and database for computational science ⬇️

An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Atomic-Scale STEM Analysis Shows Structural Changes of Au–Pd Nanoparticles in Various Gaseous Environments

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

CIDER: An Expressive, Nonlocal Feature Set for Machine Learning Density Functionals with Exact Constraints

Chelation-Induced Reversal of Negative Cation Transference Number in Ionic Liquid Electrolytes

Computational Raman spectroscopy of organometallic reaction products in lithium and sodium-based battery systems

Correlated electron states and transport in triangular arrays

Effect of Frustrated Rotations on the Pre-Exponential Factor for Unimolecular Reactions on Surfaces: A Case Study of Alkoxy Dehydrogenation

Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes ⬇️

Effects of filling inCoSb3: Local structure, band gap, and phonons from first principles

Electron-phonon interactions and the intrinsic electrical resistivity of graphene. ⬇️

Electronic transport properties of pnictogen-substituted skutterudites with alkaline-earth fillers

Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

Electrostatics in periodic boundary conditions and real-space corrections

Enhanced thermoelectric properties of n-type NbCoSn half-Heusler by improving phase purity

Erratum: Electrostatics in periodic boundary conditions and real-space corrections [Phys. Rev. B77, 115139 (2008)]

Erratum: “Secular Evolution of Hierarchical Triple Star Systems” (ApJ, 535, 385 [2000])

Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance

Frequency of Filler Vibrations in CoSb3Skutterudites: A Mechanical Interpretation

From order to disorder: The structure of lithium-conducting garnets Li7−xLa3TaxZr2−xO12 (x=0–2)

Fundamental Limits to the Electrochemical Impedance Stability of Dielectric Elastomers in Bioelectronics

General Trend of a Negative Li Effective Charge in Ionic Liquid Electrolytes

High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

Identifying Capacity Limitations in the Li/Oxygen Battery Using Experiments and Modeling

Insights and challenges of applying the GW method to transition metal oxides ⬇️

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

NbFeSb-based p-type half-Heuslers for power generation applications

OPTIMADE, an API for exchanging materials data

Quasiharmonic Vibrational Properties of TiNiSn from Ab Initio Phonons

Relationship between Segmental Dynamics Measured by Quasi-Elastic Neutron Scattering and Conductivity in Polymer Electrolytes

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study

Role of phonon dispersion in studying phonon mean free paths in skutterudites

Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes

Scaling the Leading Accuracy of Deep Equivariant Models to Biomolecular Simulations of Realistic Size

Screening for high-performance piezoelectrics using high-throughput density functional theory

Static Dielectric Properties of Carbon Nanotubes from First Principles

Thermoelectric properties of pnictogen-substituted skutterudites with alkaline-earth fillers using first-principles calculations