François Gygi

University of California, Davis — United States

Physics and Astronomy · Physical Sciences

60h-index13.4kcitations330works1.92yr avg
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Research Topics

Advanced Chemical Physics Studies(64), Spectroscopy and Quantum Chemical Studies(63), X-ray Diffraction in Crystallography(38), Crystallization and Solubility Studies(36), High-pressure geophysics and materials(34)

Publications330 total

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials
arXiv (Cornell University)·2025Open Access
A single-GPU implementation of first-principles molecular dynamics
The Journal of Chemical Physics·2025Open Access
Computational Study of Indium Oxide Photoelectrodes
The Journal of Physical Chemistry C·2025· 1 cited
Computational study of indium oxide photoelectrodes
arXiv (Cornell University)·2025Open Access
Towards Verifying Exact Conditions for Implementations of Density Functional Approximations
2024· 2 cited
Effects of Solvation and Temperature on the Energetics of BiVO <sub>4</sub> Surfaces with Varying Composition for Solar Water Splitting
ACS Energy Letters·2024· 9 cited
Towards Verifying Exact Conditions for Implementations of Density Functional Approximations
arXiv (Cornell University)·2024Open Access
Effects of solvation and temperature on the energetics of BiVO4 surfaces with varying composition for solar water splitting
2024· 1 citedOpen Access
Author Correction: Engineering the formation of spin-defects from first principles
Nature Communications·2024· 1 citedOpen Access
Charge state and entropic effects affecting the formation and dynamics of divacancies in 3C-SiC
Physical Review Materials·2024· 5 citedOpen Access
Raman Spectra of Electrified Si–Water Interfaces: First-Principles Simulations
The Journal of Physical Chemistry Letters·2023· 5 cited
Engineering the formation of spin-defects from first principles
Nature Communications·2023· 14 citedOpen Access
Roadmap on electronic structure codes in the exascale era
Modelling and Simulation in Materials Science and Engineering·2023· 68 citedOpen Access
Engineering the formation of spin-defects from first principles
arXiv (Cornell University)·2023Open Access
All-Electron Plane-Wave Electronic Structure Calculations
Journal of Chemical Theory and Computation·2023· 25 citedOpen Access
Roadmap on Electronic Structure Codes in the Exascale Era
arXiv (Cornell University)·2022· 14 citedOpen Access
Free-Energy Landscape and Isomerization Rates of Au<sub>4</sub> Clusters at Finite Temperatures
The Journal of Physical Chemistry A·2022· 4 cited
Quantum simulations of thermally activated delayed fluorescence in an all-organic emitter
Physical Chemistry Chemical Physics·2022· 6 citedOpen Access
Free Energy Landscape and Isomerization Rates of Au$_4$ Clusters at Finite Temperature
arXiv (Cornell University)·2021Open Access
Ab Initio Simulation of Materials under Extreme Conditions
University of North Texas Digital Library (University of North Texas)·2021Open Access
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Frequent Co-authors

Giulia Galli(31), Eric Schwegler(12), Jean‐Luc Fattebert(4), Jeffrey C. Grossman(3), Giulia Galli(3), Cui Zhang(3), Randolph Q. Hood(3), Michele Parrinello(3), Tadashi Ogitsu(3), Alex P. Gaiduk(3), Nicola Marzari(2), Martin Schlipf(2), Erik W. Draeger(2), Michael Schlüter(2), A. Baldereschi(2), Felice C. Lightstone(2), Wanda Andreoni(2), Cui Zhang(2), Hugh F. Wilson(2), Kurt Lejaeghere(1)