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Jürgen Gräfenstein
Jürgen Gräfenstein
University of Gothenburg, Dept of Chemistry and Molecular Biology
Verified email at chem.gu.se
Title
Cited by
Cited by
Year
Nuclear magnetic resonance spin–spin coupling constants from coupled perturbed density functional theory
V Sychrovský, J Gräfenstein, D Cremer
The Journal of Chemical Physics 113 (9), 3530-3547, 2000
3892000
An accurate description of the Bergman reaction using restricted and unrestricted DFT: Stability test, spin density, and on-top pair density
J Gräfenstein, AM Hjerpe, E Kraka, D Cremer
The Journal of Physical Chemistry A 104 (8), 1748-1761, 2000
2922000
Can unrestricted density-functional theory describe open shell singlet biradicals?
J Gräfenstein, E Kraka, M Filatov, D Cremer
International Journal of Molecular Sciences 3 (4), 360-394, 2002
2172002
The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits
J Gräfenstein, E Kraka, D Cremer
The Journal of chemical physics 120 (2), 524-539, 2004
1822004
Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals
J Gräfenstein, D Cremer
Physical Chemistry Chemical Physics 2 (10), 2091-2103, 2000
1682000
The combination of density functional theory with multi-configuration methods–CAS-DFT
J Gräfenstein, D Cremer
Chemical Physics Letters 316 (5-6), 569-577, 2000
1642000
Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals
J Gräfenstein, E Kraka, D Cremer
Physical Chemistry Chemical Physics 6 (6), 1096-1112, 2004
1392004
An efficient algorithm for the density-functional theory treatment of dispersion interactions
J Gräfenstein, D Cremer
The Journal of chemical physics 130 (12), 2009
1382009
Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way
J Gräfenstein, D Cremer*
Molecular Physics 103 (2-3), 279-308, 2005
1292005
Density functional theory for open-shell singlet biradicals
J Gräfenstein, E Kraka, D Cremer
Chemical physics letters 288 (5-6), 593-602, 1998
1201998
Long-range and short-range Coulomb correlation effects as simulated by Hartree–Fock, local density approximation, and generalized gradient approximation exchange functionals
V Polo, J Gräfenstein, E Kraka, D Cremer
Theoretical Chemistry Accounts 109, 22-35, 2003
1172003
Calculation and analysis of NMR spin–spin coupling constants
D Cremer, J Gräfenstein
Physical Chemistry Chemical Physics 9 (22), 2791-2816, 2007
1062007
Counterion influence on the N–I–N halogen bond
M Bedin, A Karim, M Reitti, ACC Carlsson, F Topić, M Cetina, F Pan, ...
Chemical Science 6 (7), 3746-3756, 2015
1052015
Counterion influence on the N–I–N halogen bond
M Bedin, A Karim, M Reitti, ACC Carlsson, F Topić, M Cetina, F Pan, ...
Chemical Science 6 (7), 3746-3756, 2015
1052015
Substituent Effects on the [N–I–N]+ Halogen Bond
ACC Carlsson, K Mehmeti, M Uhrbom, A Karim, M Bedin, R Puttreddy, ...
Journal of the American Chemical Society 138 (31), 9853-9863, 2016
1022016
On the diagnostic value of (Ŝ2) in Kohn-Sham density functional theory
J GRÄFENSTEIN, D Cremer
Molecular Physics 99 (11), 981-989, 2001
1002001
Influence of the self-interaction error on the structure of the DFT exchange hole
V Polo, J Gräfenstein, E Kraka, D Cremer
Chemical physics letters 352 (5-6), 469-478, 2002
872002
What correlation effects are covered by density functional theory?
Y He, J GRÄFENSTEIN, E Kraka, D Cremer
Molecular Physics 98 (20), 1639-1658, 2000
862000
Symmetry of [N–X–N]+ halogen bonds in solution
ACC Carlsson, J Gräfenstein, JL Laurila, J Bergquist, M Erdélyi
Chemical Communications 48 (10), 1458-1460, 2012
842012
Solvent effects on halogen bond symmetry
ACC Carlsson, M Uhrbom, A Karim, U Brath, J Gräfenstein, M Erdélyi
CrystEngComm 15 (16), 3087-3092, 2013
802013
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