Second harmonic generation in h-BN and MoS2 monolayers: Role of electron-hole interaction
M. Grüning, C. Attaccalite
Phys. Rev. B 89, 081102 (2014)

Nonlinear optics from an ab initio approach by means of the dynamical Berry phase: Application to second- and third-harmonic generation in semiconductors
C. Attaccalite, M. Grüning
Phys. Rev. B 88, 235113 (2013)

Time-dependent density functional theory study of charge transfer in collisions
Guillermo Avendaño-Franco, Bernard Piraux, Myrta Grüning, Xavier Gonze
Theoretical Chemistry Accounts 131, 1289 (2012)

Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation
C. Attaccalite, M. Grüning, A. Marini
Phys. Rev. B 84, 245110 (2011)

Local-field and excitonic effects in the optical response of α-alumina
A.G. Marinopoulos, M. Grüning
Phys. Rev. B 83, 195129 (2011)

Implementation and testing of Lanczos-based algorithms for Random-Phase Approximation eigenproblems
M. Grüning, A. Marini, X. Gonze
Computational Materials Science 50 (2011), pp. 2148-2156

Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications
M. Giantomassi, M. Stankovski, R. Shaltaf, M. Grüning, F. Bruneval, P. Rinke, G.-M. Rignanese
physica status solidi (b) (2010) doi:10.1002/pssb.201046094

Quasiparticle calculations of the electronic properties of ZrO₂ and HfO₂ polymorphs and their interface with Si
M. Grüning, R. Shaltaf, G.-M. Rignanese
Phys. Rev. B 81, 035330 (2010) arXiv

Exciton-plasmon states in nanoscale materials: breakdown of the Tamm-Dancoff approximation
M. Grüning, A. Marini, X. Gonze
Nano Letters 9, 2820–2824 (2009) [access for non subscribers]

Yambo: An ab initio tool for excited state calculations
Andrea Marini, Conor Hogan, Myrta Grüning, Daniele Varsano
Comp. Phys. Comm., 180, 1392 (2009)

Electronic properties of zircon and hafnon from many-body perturbation theory
R. Shaltaf, T. Rangel, M. Grüning, X. Gonze, G.-M. Rignanese, D. R. Hamann
Phys. Rev. B 79, 195101 (2009)

Comment on “Huge Excitonic Effects in Layered Hexagonal Boron Nitride”
Ludger Wirtz, Andrea Marini, Myrta Grüning, Claudio Attaccalite, Georg Kresse, and Angel Rubio
Phys. Rev. Lett. 100, 189701 (2008)

Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel
Myrta Grüning, and Xavier Gonze
Phys. Rev. B 76, 035126 (2007)

Effect of spatial nonlocality on the density functional band gap
Myrta Grüning, Andrea Marini, and Angel Rubio
Phys. Rev. B 74, 161103(R) (2006)

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators
Myrta Grüning, Andrea Marini, and Angel Rubio
J. Chem. Phys. 124, 15408 (2006)

Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics
Stefan Andersson and Myrta Grüning
J. Phys. Chem. A; 2004; 108(37) 7621-7636

Improved Description of Chemical Barriers with Generalized Gradient Approximations (GGAs) and Meta-GGAs
Myrta Grüning, Oleg V. Gritsenko, and Evert Jan Baerends
J. Phys. Chem. A.; 2004; 108(20); 4459-4469.

STO and GTO field-induced polarization functions for H to Kr
Delano P. Chong, Myrta Grüning and Evert Jan Baerends
Journal of Computational Chemistry; 2003; 24(13); 1582-1591

Kohn-Sham analogues of Koopmans’ theorem and the occupied-orbital-dependent Hartree-Fock potentials
Oleg V. Gritsenko, Myrta Grüning and Evert Jan Baerends
Reviews of modern quantum chemistry (ed. K.D. Sen – World Scientific, Singapore)

Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn–Sham orbitals: Application to dissociating H₂
Myrta Grüning, Oleg V. Gritsenko, and Evert Jan Baerends
J. Chem. Phys. 118, 7183 (2003)

On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies
Myrta Grüning, Oleg V. Gritsenko, Stan J. A. van Gisbergen, and Evert Jan Baerends
J. Chem. Phys. 116, 9591 (2002)

Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains
Myrta Grüning, Oleg V. Gritsenko, and Evert Jan Baerends
J. Chem. Phys. 116, 6435 (2002)

The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He₂⁺, (H₂O)₂⁺, and (NH₃)₂⁺
Myrta Grüning, Oleg V. Gritsenko, Stan J. A. van Gisbergen and Evert Jan Baerends
J. Phys. Chem. A; 2001; 105(40) pp 9211 – 9218

Density Functional Study of the Photoactive Yellow Protein’s Chromophore
Alessandro Sergi, Myrta Grüning, Mauro Ferrario and Francesco Buda
J. Phys. Chem. B; 2001; 105(19) pp 4386 – 4391

Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
Myrta Grüning, Oleg V. Gritsenko, Stan J. A. van Gisbergen, and Evert Jan Baerends
J. Chem. Phys. 114, 652 (2001)