Tailored nanoheterojunctions for optimized light emission.

Tianshu Li , Francois Gygi , Giulia Galli
Physical Review Letters 107 ( 20) 206805

22
2011
Solar Nanocomposites with Complementary Charge Extraction Pathways for Electrons and Holes: Si Embedded in ZnS

Stefan Wippermann , Márton Vörös , Adam Gali , Francois Gygi
Physical Review Letters 112 ( 10) 106801 -106801

18
2014
Tungsten Oxide Clathrates for Water Oxidation: A First Principles Study

Yuan Ping , Yan Li , Francois Gygi , Giulia Galli
Chemistry of Materials 24 ( 21) 4252 -4260

24
2012
Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study

Giancarlo Cicero , Jeffrey C. Grossman , Eric Schwegler , Francois Gygi
Journal of the American Chemical Society 130 ( 6) 1871 -1878

492
2008
First-principles simulations of heat transport

Marcello Puligheddu , Francois Gygi , Giulia Galli
Physical Review Materials 1 ( 6) 060802

23
2017
Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

Katherine J. Harmon , Kendra Letchworth-Weaver , Alex P. Gaiduk , Federico Giberti
Physical Review Materials 4 ( 11) 113805

1
2020
Roadmap on semiconductor-cell biointerfaces.

Bozhi Tian , Shuai Xu , John A Rogers , Stefano Cestellos-Blanco
Physical Biology 15 ( 3) 031002 -031002

47
2018
The Role of Preparation Conditions on the SIC(001) Surface Reconstructions: A First Principles Study

Giulia Galli , Alessandra Catellani , Francois Gygi
MRS Proceedings 492 59

1997
Schwegleret al.Reply

Eric R. Schwegler , Giulia Galli , Francois Gygi , Randolph Q. Hood
Physical Review Letters 89 ( 19)

2
2002
Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals.

Quan Wan , Leonardo Spanu , Francois Gygi , Giulia Galli
Journal of Physical Chemistry Letters 5 ( 15) 2562 -2567

18
2014
Quantum Simulations of Materials and Nanostructures (Q-SIMAN). Final Report

Giulia Galli , Zhaojun Bai , David Ceperley , Wei Cai

2015
The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers.

Matteo Gerosa , Francois Gygi , Marco Govoni , Giulia Galli
Nature Materials 17 ( 12) 1122 -1127

60
2018
BlueGene/L applications: Parallelism On a Massive Scale

Bronis R. de Supinski , Martin Schulz , Vasily V. Bulatov , William Cabot
ieee international conference on high performance computing data and analytics 22 ( 1) 33 -51

5
2008
First-principles investigations of the dielectric properties of crystalline and amorphous Si3N4 thin films

T. Anh Pham , Tianshu Li , Sadasivan Shankar , Francois Gygi
Applied Physics Letters 96 ( 6) 062902

21
2010
Selective dispersion of high purity semiconducting single-walled carbon nanotubes with regioregular poly(3-alkylthiophene)s

Hang Woo Lee , Yeohoon Yoon , Steve Park , Joon Hak Oh
Nature Communications 2 ( 1) 541

400
2011
Finite-Field Approach to Solving the Bethe-Salpeter Equation.

Ngoc Linh Nguyen , He Ma , Marco Govoni , Francois Gygi
Physical Review Letters 122 ( 23) 237402

18
2019
Blind test of density-functional-based methods on intermolecular interaction energies

DeCarlos E. Taylor , János G. Ángyán , Giulia Galli , Cui Zhang
Journal of Chemical Physics 145 ( 12) 124105

62
2016
Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods

Emre Sevgen , Federico Giberti , Hythem Sidky , Jonathan K. Whitmer
Journal of Chemical Theory and Computation 14 ( 6) 2881 -2888

19
2018
Physical properties of cubic SiC 001 surfaces from first-principles simulations

Giulia Galli , Laurent Pizzagalli , Alessandra Catellani , Francois Gygi
Applied Surface Science 162 1 -8

6
2000