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1

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

Cicero, Giancarlo, Grossman, Jeffrey C., Schwegler, Eric, Gygi, Francois, Galli, Giulia

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 261 KB

english, 2008

2

Real-space adaptive-coordinate electronic-structure calculations

Gygi, François, Galli, Giulia

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 184 KB

english, 1995

3

Density functional theory for efficient ab initio molecular dynamics simulations in solution

Jean-Luc Fattebert, François Gygi

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 144 KB

english, 2002

4

Melting of Lithium Hydride under Pressure

Ogitsu, Tadashi, Schwegler, Eric, Gygi, François, Galli, Giulia

Journal:

Physical Review Letters

Year:

2003

Language:

english

File:

PDF, 564 KB

english, 2003

5

Electronic-structure calculations in adaptive coordinates

Gygi, François

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 388 KB

english, 1993

6

Ab initio molecular dynamics in adaptive coordinates

Gygi, François

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 367 KB

english, 1995

7

Compact Representations of Kohn-Sham Invariant Subspaces

Gygi, François

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 138 KB

english, 2009

8

A First-Principles Molecular Dynamics Study of Calcium in Water

Felice C. Lightstone, Eric Schwegler, Markus Allesch, François Gygi, Giulia Galli

Journal:

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

9

Structural and electronic properties of C70

Wanda Andreoni, François Gygi, Michele Parrinello

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 313 KB

english, 1992

10

Electron charge density of alkali halides beyond the rigid-ion approximation

François Gygi, Klaus Maschke, Wanda Andreoni

Journal:

Solid State Communications

Year:

1984

Language:

english

File:

PDF, 207 KB

english, 1984

11

Reconstruction of the diamond (1 1 1) surface

Simonetta Iarlori, Giulia Galli, François Gygi, Michele Parrinello, Erio Tosatti

Journal:

Physica B: Condensed Matter

Year:

1993

Language:

english

File:

PDF, 211 KB

english, 1993

12

Linear scaling first-principles molecular dynamics with controlled accuracy

Jean-Luc Fattebert, François Gygi

Journal:

Computer Physics Communications

Year:

2004

Language:

english

File:

PDF, 287 KB

english, 2004

13

Ab initio simulation in extreme conditions

François Gygi, Giulia Galli

Journal:

Materials Today

Year:

2005

Language:

english

File:

PDF, 999 KB

english, 2005

14

First-principles molecular dynamics simulations in a continuum solvent

Jean-Luc Fattebert, François Gygi

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 163 KB

english, 2003

15

Impurity states in doped fullerenes: C59B and C59N

Wanda Andreoni, François Gygi, Michele Parrinello

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 243 KB

english, 1992

16

A scalable and accurate algorithm for the computation of Hartree–Fock exchange

Ivan Duchemin, François Gygi

Journal:

Computer Physics Communications

Year:

2010

Language:

english

File:

PDF, 386 KB

english, 2010

17

Conformational dynamics of the dimethyl phosphate anion in solution

Eric Schwegler, Giulia Galli, François Gygi

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 207 KB

english, 2001

18

A first principles molecular dynamics simulation of the hydrated magnesium ion

Felice C. Lightstone, Eric Schwegler, Randolph Q. Hood, François Gygi, Giulia Galli

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 146 KB

english, 2001

19

Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm

François Gygi, Jean-Luc Fattebert, Eric Schwegler

Journal:

Computer Physics Communications

Year:

2003

Language:

english

File:

PDF, 109 KB

english, 2003

20

Physical properties of cubic SiC(001) surfaces from first-principles simulations

Giulia Galli, Laurent Pizzagalli, Alessandra Catellani, Francois Gygi, Alexis Baratoff

Journal:

Applied Surface Science

Year:

2000

Language:

english

File:

PDF, 552 KB

english, 2000

21

Growth of Carbon Nanotubes on Metal Nanoparticles: A Microscopic Mechanism from Ab Initio Molecular Dynamics Simulations

Raty, Jean-Yves, Gygi, François, Galli, Giulia

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 309 KB

english, 2005

22

A distributed approach to verification and validation of electronic structure simulation data using ESTEST

Gary Yuan, François Gygi

Journal:

Computer Physics Communications

Year:

2012

Language:

english

File:

PDF, 139 KB

english, 2012

23

Single Copies of Sec61 and TRAP Associate with a Nontranslating Mammalian Ribosome

Jean-François Ménétret, Ramanujan S. Hegde, Mike Aguiar, Steven P. Gygi, Eunyong Park, Tom A. Rapoport, Christopher W. Akey

Journal:

Year:

2008

Language:

english

File:

PDF, 2.57 MB

english, 2008

24

Water under Pressure

Schwegler, Eric, Galli, Giulia, Gygi, François

Journal:

Physical Review Letters

Year:

2000

Language:

english

File:

PDF, 335 KB

english, 2000

25

Ribosome Binding of a Single Copy of the SecY Complex: Implications for Protein Translocation

Jean-François Ménétret, Julia Schaletzky, William M. Clemons Jr., Andrew R. Osborne, Sigrid S. Skånland, Carilee Denison, Steven P. Gygi, Don S. Kirkpatrick, Eunyong Park, Steven J. Ludtke, Tom A. Rap

Journal:

Year:

2007

Language:

english

File:

PDF, 2.05 MB

english, 2007

26

First-principles simulations of organic compounds: Solid CO2 under pressure

Journal:

Computational Materials Science

Year:

1998

Language:

english

File:

PDF, 343 KB

english, 1998

27

Self-Healing of CdSe Nanocrystals: First-Principles Calculations

Puzder, Aaron, Williamson, A. J., Gygi, François, Galli, Giulia

Journal:

Physical Review Letters

Year:

2004

Language:

english

File:

PDF, 658 KB

english, 2004

28

Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection

Gygi, François, Duchemin, Ivan

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 771 KB

english, 2013

29

Optimizing Halley's Iteration for Computing the Matrix Polar Decomposition

Nakatsukasa, Yuji, Bai, Zhaojun, Gygi, François

Journal:

SIAM Journal on Matrix Analysis and Applications

Year:

2010

Language:

english

File:

PDF, 834 KB

english, 2010

30

Ab initio investigation of the melting line of nitrogen at high pressure

Donadio, Davide, Spanu, Leonardo, Duchemin, Ivan, Gygi, Francois, Galli, Giulia

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 152 KB

english, 2010

31

Dielectric Properties of Ice and Liquid Water from First-Principles Calculations

Lu, Deyu, Gygi, François, Galli, Giulia

Journal:

Physical Review Letters

Year:

2008

Language:

english

File:

PDF, 933 KB

english, 2008

32

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

Zhang, Cui, Wu, Jun, Galli, Giulia, Gygi, François

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.95 MB

english, 2011

33

Tailored Nanoheterojunctions for Optimized Light Emission

Li, Tianshu, Gygi, Francois, Galli, Giulia

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 575 KB

english, 2011

34

Tungsten Oxide Clathrates for Water Oxidation: A First Principles Study

Ping, Yuan, Li, Yan, Gygi, Francois, Galli, Giulia

Journal:

Chemistry of Materials

Year:

2012

Language:

english

File:

PDF, 3.03 MB

english, 2012

35

Band offsets and dielectric properties of the amorphous Si3N4/Si(100) interface: A first-principles study

Anh Pham, T., Li, Tianshu, Nguyen, Huy-Viet, Shankar, Sadasivan, Gygi, Francois, Galli, Giulia

Journal:

Applied Physics Letters

Year:

2013

Language:

english

File:

PDF, 672 KB

english, 2013

36

Electronic Structure of Thiolate-Covered Gold Nanoparticles: Au 102 (MBA) 44

Li, Yan, Galli, Giulia, Gygi, François

Journal:

Year:

2008

Language:

english

File:

PDF, 634 KB

english, 2008

37

Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network

Wan, Quan, Spanu, Leonardo, Galli, Giulia A., Gygi, François

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.82 MB

english, 2013

38

Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale

Zhang, Cui, Gygi, François, Galli, Giulia

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 2.13 MB

english, 2013

39

Iterative calculations of dielectric eigenvalue spectra

Wilson, Hugh F., Lu, Deyu, Gygi, François, Galli, Giulia

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 405 KB

english, 2009

40

Efficient iterative method for calculations of dielectric matrices

Wilson, Hugh F., Gygi, François, Galli, Giulia

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 102 KB

english, 2008

41

Reconstruction of the diamond (111) surface

Iarlori, Simonetta, Galli, Giulia, Gygi, François, Parrinello, Michele, Tosatti, Erio

Journal:

Physical Review Letters

Year:

1992

Language:

english

File:

PDF, 314 KB

english, 1992

42

Dissociation of Water under Pressure

Schwegler, Eric, Galli, Giulia, Gygi, François, Hood, Randolph Q.

Journal:

Physical Review Letters

Year:

2001

Language:

english

File:

PDF, 118 KB

english, 2001

43

Structure and stability of germanium nanoparticles

Pizzagalli, Laurent, Galli, Giulia, Klepeis, John E., Gygi, François

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 222 KB

english, 2001

44

Self-consistent electronic structure of a vortex line in a type-II superconductor

Gygi, François, Schlüter, Michael

Journal:

Physical Review B

Year:

1991

Language:

english

File:

PDF, 1.15 MB

english, 1991

45

Angular band structure of a vortex line in a type-II superconductor

Gygi, François, Schluter, Michael

Journal:

Physical Review Letters

Year:

1990

Language:

english

File:

PDF, 296 KB

english, 1990

46

Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

Gaiduk, Alex P., Zhang, Cui, Gygi, François, Galli, Giulia

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 809 KB

english, 2014

47

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

Wippermann, Stefan, Vörös, Márton, Gali, Adam, Gygi, Francois, Zimanyi, Gergely T., Galli, Giulia

Journal:

Physical Review Letters

Year:

2014

Language:

english

File:

PDF, 4.80 MB

english, 2014

48

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

Wan, Quan, Spanu, Leonardo, Gygi, Francois, Galli, Giulia

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 926 KB

english, 2014

49

-rhombohedral boron

Ogitsu, Tadashi, Gygi, François, Reed, John, Udagawa, Masafumi, Motome, Yukitoshi, Schwegler, Eric, Galli, Giulia

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 370 KB

english, 2010

50

Schwegler et al. Reply:

Schwegler, Eric R., Galli, Giulia, Gygi, Francois, Hood, Randolph Q.

Journal:

Physical Review Letters

Year:

2002

Language:

english

File:

PDF, 45 KB

english, 2002

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