Myrta Grüning
Myrta Grüning
Queen's University Belfast
Verified email at - Homepage
Cited by
Cited by
Amsterdam density functional
EJ Baerends, J Autschbach, A Berces, FM Bickelhaupt, C Bo, PL de Boeij, ...
Theoretical Chemistry, Vrije Universiteit, Amsterdam (URL http://www. scm. com), 2006
Yambo: an ab initio tool for excited state calculations
A Marini, C Hogan, M Grüning, D Varsano
Computer Physics Communications 180 (8), 1392-1403, 2009
Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
M Grüning, OV Gritsenko, SJA Van Gisbergen, EJ Baerends
The Journal of Chemical Physics 114 (2), 652-660, 2001
Many-body perturbation theory calculations using the yambo code
D Sangalli, A Ferretti, H Miranda, C Attaccalite, I Marri, E Cannuccia, ...
Journal of Physics: Condensed Matter 31 (32), 325902, 2019
Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators
M Grüning, A Marini, A Rubio
The Journal of chemical physics 124 (15), 154108, 2006
Exciton-plasmon states in nanoscale materials: breakdown of the Tamm− Dancoff approximation
M Gruning, A Marini, X Gonze
Nano letters 9 (8), 2820-2824, 2009
On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper …
M Grüning, OV Gritsenko, SJA Van Gisbergen, E Jan Baerends
The Journal of chemical physics 116 (22), 9591-9601, 2002
Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation
C Attaccalite, M Grüning, A Marini
Physical Review B 84 (24), 245110, 2011
Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper) polarizabilities of molecular chains
M Grüning, OV Gritsenko, EJ Baerends
The Journal of Chemical Physics 116 (15), 6435-6442, 2002
Second harmonic generation in -BN and MoS monolayers: Role of electron-hole interaction
M Grüning, C Attaccalite
Physical Review B 89 (8), 081102, 2014
Theoretical Chemistry
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
Vrije Universiteit, Amsterdam, The Netherlands https://www. scm. com, 2014
Performance of density functionals for calculating barrier heights of chemical reactions relevant to astrophysics
S Andersson, M Grüning
The Journal of Physical Chemistry A 108 (37), 7621-7636, 2004
The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He2+, (H2O)2+, and (NH3)2+
M Grüning, OV Gritsenko, SJA Van Gisbergen, EJ Baerends
The Journal of Physical Chemistry A 105 (40), 9211-9218, 2001
Effect of spatial nonlocality on the density functional band gap
M Grüning, A Marini, A Rubio
Physical Review B 74 (16), 161103, 2006
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, ...
physica status solidi (b) 248 (2), 275-289, 2011
Comment on “huge excitonic effects in layered hexagonal boron nitride”
L Wirtz, A Marini, M Grüning, C Attaccalite, G Kresse, A Rubio
Physical review letters 100 (18), 189701, 2008
Density functional study of the photoactive yellow protein's chromophore
A Sergi, M Grüning, M Ferrario, F Buda
The Journal of Physical Chemistry B 105 (19), 4386-4391, 2001
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
Physical Review B 88 (23), 235113, 2013
Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn–Sham orbitals: Application to dissociating
M Grüning, OV Gritsenko, EJ Baerends
The Journal of chemical physics 118 (16), 7183-7192, 2003
Spectroscopic Size and Thickness Metrics for Liquid-Exfoliated h-BN
A Griffin, A Harvey, B Cunningham, D Scullion, T Tian, CJ Shih, ...
Chemistry of Materials 30 (6), 1998-2005, 2018
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