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Jürgen Gräfenstein
Jürgen Gräfenstein
University of Gothenburg, Dept of Chemistry and Molecular Biology
Bestätigte E-Mail-Adresse bei chem.gu.se
Titel
Zitiert von
Zitiert von
Jahr
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
1632000
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
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
1382004
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
1282005
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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