Publications by authors named "Francois Gygi"

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A single-GPU implementation of first-principles molecular dynamics.
François Gygi

J Chem Phys· October 2025

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Author Correction: Engineering the formation of spin-defects from first principles.
Cunzhi Zhang, Francois Gygi, Giulia Galli

Nat Commun· July 2024

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Raman Spectra of Electrified Si-Water Interfaces: First-Principles Simulations.
Zifan Ye, Francois Gygi, Giulia Galli

J Phys Chem Lett· January 2024

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Engineering the formation of spin-defects from first principles.
Cunzhi Zhang, Francois Gygi, Giulia Galli

Nat Commun· September 2023

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All-Electron Plane-Wave Electronic Structure Calculations.
François Gygi

J Chem Theory Comput· February 2023

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Free-Energy Landscape and Isomerization Rates of Au Clusters at Finite Temperatures.
Jiale Shi, Shanghui Huang, François Gygi, Jonathan K Whitmer

J Phys Chem A· June 2022

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Quantum simulations of thermally activated delayed fluorescence in an all-organic emitter.
Tommaso Francese, Arpan Kundu, Francois Gygi, Giulia Galli

Phys Chem Chem Phys· May 2022

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Capturing the Complete Reaction Profile of a C-H Bond Activation.
David Gygi, Miguel I Gonzalez, Seung Jun Hwang, Kay T Xia, Yangzhong Qin, François Gygi

J Am Chem Soc· April 2021

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Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium.
Elizabeth M Y Lee, Thomas Ludwig, Boyuan Yu, Aayush R Singh, François Gygi

J Phys Chem Lett· March 2021

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Dissociation of salts in water under pressure.
Cunzhi Zhang, Federico Giberti, Emre Sevgen, Juan J de Pablo, Francois Gygi

Nat Commun· June 2020

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Correction to A Finite-Field Approach for Calculations beyond the Random Phase Approximation.
He Ma, Marco Govoni, Francois Gygi, Giulia Galli

J Chem Theory Comput· April 2020

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Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional.
Michael D LaCount, François Gygi

J Chem Phys· October 2019

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Finite-Field Approach to Solving the Bethe-Salpeter Equation.
Ngoc Linh Nguyen, He Ma, Marco Govoni, Francois Gygi, Giulia Galli

Phys Rev Lett· June 2019

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A Finite-Field Approach for GW Calculations beyond the Random Phase Approximation.
He Ma, Marco Govoni, Francois Gygi, Giulia Galli

J Chem Theory Comput· January 2019

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The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers.
Matteo Gerosa, Francois Gygi, Marco Govoni, Giulia Galli

Nat Mater· December 2018

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Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods.
Emre Sevgen, Federico Giberti, Hythem Sidky, Jonathan K Whitmer, Giulia Galli, Francois Gygi

J Chem Theory Comput· June 2018

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First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional.
Alex P Gaiduk, Jeffrey Gustafson, François Gygi, Giulia Galli

J Phys Chem Lett· June 2018

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Roadmap on semiconductor-cell biointerfaces.
Bozhi Tian, Shuai Xu, John A Rogers, Stefano Cestellos-Blanco, Peidong Yang, Francois Gygi

Phys Biol· March 2018

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Equilibration and analysis of first-principles molecular dynamics simulations of water.
William Dawson, François Gygi

J Chem Phys· March 2018

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Blind test of density-functional-based methods on intermolecular interaction energies.
DeCarlos E Taylor, János G Ángyán, Giulia Galli, Cui Zhang, Francois Gygi

J Chem Phys· September 2016

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Reproducibility in density functional theory calculations of solids.
Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, François Gygi

Science· March 2016

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Performance and accuracy of recursive subspace bisection for hybrid DFT calculations in inhomogeneous systems.
William Dawson, François Gygi

J Chem Theory Comput· October 2015

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Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals.
Alex P Gaiduk, François Gygi, Giulia Galli

J Phys Chem Lett· August 2015

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Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals.
Quan Wan, Leonardo Spanu, Francois Gygi, Giulia Galli

J Phys Chem Lett· August 2014

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Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS.
Stefan Wippermann, Márton Vörös, Adam Gali, Francois Gygi, Gergely T Zimanyi

Phys Rev Lett· March 2014

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