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Myrta Grüning
Myrta Grüning
Queen's University Belfast
Verified email at teor.fis.uc.pt - Homepage
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Cited by
Year
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
1609*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
11662009
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
4262001
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
4212019
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), 2006
2362006
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
1772009
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—Condensed Matter and Materials Physics 84 (24), 245110, 2011
1412011
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
1412002
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
1232002
Second harmonic generation in -BN and MoS monolayers: Role of electron-hole interaction
M Grüning, C Attaccalite
Physical Review B 89 (8), 081102, 2014
1162014
Theoretical Chemistry
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
Vrije Universiteit, Amsterdam, The Netherlands https://www. scm. com, 2014
1002014
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—Condensed Matter and Materials Physics 88 (23), 235113, 2013
922013
Effect of spatial nonlocality on the density functional band gap
M Grüning, A Marini, A Rubio
Physical Review B—Condensed Matter and Materials Physics 74 (16), 161103, 2006
912006
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
892011
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
892004
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
892001
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
842003
Comment on “Huge Excitonic Effects<? format?> in Layered Hexagonal Boron Nitride”
L Wirtz, A Marini, M Grüning, C Attaccalite, G Kresse, A Rubio
Physical review letters 100 (18), 189701, 2008
832008
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
822018
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
812001
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