Jürgen Gräfenstein

Systems Engineer

Department of Chemistry & Molecular

Biology

Telephone

+46 31-786 90 16

+46 766-22 90 16

Mail

jurgen.grafenstein@gu.se

Fax

+46 31-772 34 99

Visiting address

Kemigården 4

412 96 Göteborg

Room number

8074

Postal address

Kemigården 4

412 96 Göteborg

Publications

Interplay between Forster and Dexter Energy Transfer Rates in Isomeric Donor-Bridge-Acceptor
Systems

Alexei Cravcenco, Chen Ye, Jürgen Gräfenstein, Karl Börjesson
Journal of Physical Chemistry A - 2020
The structure of the “Vibration hole” around an isotopic substitution—Implications for the calculation of nuclear magnetic resonance (NMR) isotopic
shifts

Jürgen Gräfenstein
Molecules - 2020
Efficient calculation of NMR isotopic shifts: Difference-dedicated vibrational perturbation
theory

Jürgen Gräfenstein
Journal of Chemical Physics - 2019
Carbon's Three-Center, Four-Electron Tetrel Bond, Treated
Experimentally

Alavi Karim, Nils Schulz, Hanna Andersson, Bijan Nekoueishahraki, Anna-Carin Carlsson, Daniel Sarabi, Arto Valkonen, Kari Rissanen, Jürgen Gräfenstein, Sandro Keller, Mate Erdelyi
Journal of the American Chemical Society - 2018
Halogen Bond Asymmetry in
Solution

Sofia Lindblad, Krenare Mehmeti, Alberte X. Veiga, Bijan Nekoueishahraki, Jürgen Gräfenstein, Mate Erdelyi
Journal of the American Chemical Society - 2018
The N-15 NMR chemical shift in the characterization of weak halogen bonding in
solution

Sebastiaan B. Hakkert, Jürgen Gräfenstein, Mate Erdelyi
Faraday Discussions - 2017
Halogen Bonding: A Powerful Tool for Modulation of Peptide
Conformation

Emma Danelius, Hanna Andersson, Patrik Jarvoll, Kajsa Lood, Jürgen Gräfenstein, Mate Erdelyi
Biochemistry - 2017
Photochemically Induced Aryl Azide Rearrangement: Solution NMR Spectroscopic Identification of the Rearrangement
Product

Hanna Andersson, Jürgen Gräfenstein, Minoru Isobe, Mate Erdelyi, Magne O. Sydnes
Journal of Organic Chemistry - 2017
Naphthalene Derivatives from the Roots of Pentas parvifolia and Pentas
bussei

Negera Abdissa, F. Pan, Amra Gruhonjic, Jürgen Gräfenstein, Paul A. Fitzpatrick, Göran Landberg, K. Rissanen, A. Yenesew, Mate Erdelyi
Journal of natural products - 2016
Substituent Effects on the [N–I–N]+ Halogen
Bond

Anna-Carin Carlsson, Krenare Mehmeti, Martin Uhrbom, Alavi Karim, Michele Bedin, Rakesh Puttreddy, Roland Kleinmaier, Alexei A Nevorov, Bijan Nekoueishahraki, Jürgen Gräfenstein, Kari Rissanen, Mate Erdelyi
Journal of the American Chemical Society - 2016
Counterion influence on the N-I-N halogen
bond

Michele Bedin, Alavi Karim, Marcus Reitti, Anna-Carin Carlsson, Filip Topic, M Cetina, Fanfang Pan, V. Havel, Fatima Al-Ameri, Vladimir Sindelar, Kari Rissanen, Jürgen Gräfenstein, Mate Erdelyi
Chemical Science - 2015
The nature of [N-Cl-N]+ and [N-F-N]+ halogen bonds in
solution

Alavi Karim, Marcus Reitti, Anna-Carin Carlsson, Jürgen Gräfenstein, Mate Erdelyi
Chemical Science - 2014
Solvent Effects on Halogen Bond
Symmetry

Anna-Carin Carlsson, Martin Uhrbom, Alavi Karim, Ulrika Brath, Jürgen Gräfenstein, Mate Erdelyi
CrysteEngComm - 2013
Symmetry of [N-X-N]+ Halogen Bonds in
Solution

Anna-Carin Carlsson, Jürgen Gräfenstein, Jesse Laurila, Jonas Bergquist, Mate Erdelyi
Chemical Communications - 2012
Symmetric Halogen Bonding is Preferred in
Solution

Anna-Carin Carlsson, Jürgen Gräfenstein, Adnan Budnjo, Jonas Bergquist, Alavi Karim, Roland Kleinmaier, Ulrika Brath, Mate Erdelyi
Journal of the American Chemical Society - 2012
Aggregation and Solvation of Chiral N,P-Amide Ligands in Coordinating Solvents: A Computational and NMR Spectroscopic
Study

Petra Rönnholm, Sten O. Nilsson Lill, Jürgen Gräfenstein, Per-Ola Norrby, Mariell Pettersson, Göran Hilmersson
Chempluschem - 2012
A computational study of the enantioselective addition of n-BuLi to benzaldehyde in the presence of a chiral lithium N,P
amide.

Petra Rönnholm, Jürgen Gräfenstein, Per-Ola Norrby, Göran Hilmersson, Sten O. Nilsson Lill
Organic & biomolecular chemistry - 2012
An efficient algorithm for the density-functional theory treatment of dispersion
interactions.

Jürgen Gräfenstein, Dieter Cremer
The Journal of chemical physics - 2009
The self-interaction error and the description of non-dynamic electron correlation in density functional
theory

Jürgen Gräfenstein, Dieter Cremer
Theoretical Chemistry Accounts - 2009
Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy
density

Jürgen Gräfenstein, Dmitry Iztov, Dieter Cremer
The Journal of chemical physics - 2007
Unusual long-range spin-spin coupling in fluorinated polyenes: A mechanistic
analysis

Jürgen Gräfenstein, Dieter Cremer
The Journal of chemical physics - 2007
Calculation and analysis of NMR spin-spin coupling
constants.

Dieter Cremer, Jürgen Gräfenstein
Physical chemistry chemical physics : PCCP - 2007
Efficient density-functional theory integrations by locally augmented radial
grids

Jürgen Gräfenstein, Dieter Cremer
: The Journal of chemical physics - 2007
Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced
way

Jürgen Gräfenstein, Dieter Cremer
Molecular Physics - 2005
Analysis of long-range NMR spin-spin coupling in polyenes and the
pi-mechanism

Jürgen Gräfenstein, Tell Tuttle, Dieter Cremer
Physical Chemistry Chemical Physics - 2005
Elucidation of the electronic structure of molecules with the help of NMR spin-spin coupling constants: the FH
molecule.

Jürgen Gräfenstein, Tell Tuttle, Dieter Cremer
The journal of physical chemistry. A - 2005
Analysis of the paramagnetic spin-orbit transmission mechanism for NMR spin-spin coupling constants using the paramagnetic spin-orbit density
distribution

Jürgen Gräfenstein, Dieter Cremer
Chemical Physics Letters - 2004
Analysis of the NMR spin-spin coupling mechanism across a H-bond: Nature of the H-bond in
proteins

Tell Tuttle, Jürgen Gräfenstein, A. Wu, E. Kraka, Dieter Cremer
Journal of Physical Chemistry B - 2004
Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation
functionals

Jürgen Gräfenstein, E. Kraka, Dieter Cremer
Physical Chemistry Chemical Physics - 2004
Analysis of the spin-dipole transmission mechanism for NMR spin-spin coupling constants using orbital contributions, spin polarization, and spin-dipole energy density
distribution

Jürgen Gräfenstein, Dieter Cremer
Chemical Physics Letters - 2004
Investigation of the pi character of a C-C bond with the help of the diamagnetic and paramagnetic spin-orbit term of the NMR spin-spin coupling
constant

Jürgen Gräfenstein, E. Kraka, Dieter Cremer
Journal of Physical Chemistry A - 2004
Analysis of the NMR through-space coupling mechanism between F-19
atoms

Tell Tuttle, Jürgen Gräfenstein, Dieter Cremer
Chemical Physics Letters - 2004
Combination of wavefunction and density functional methods: CAS-DFT - The problem of double counting electron
correlation

Dieter Cremer, Jürgen Gräfenstein
Abstracts of Papers of the American Chemical Society - 2004
The impact of the self-interaction error on the density functional theory description of dissociating radical cations: ionic and covalent dissociation
limits.

Jürgen Gräfenstein, Elfi Kraka, Dieter Cremer
The Journal of chemical physics - 2004
Decomposition of nuclear magnetic resonance spin-spin coupling constants into active and passive orbital
contributions.

Jürgen Gräfenstein, Tell Tuttle, Dieter Cremer
The Journal of chemical physics - 2004
Systematic strategy for decoding the NMR spin-spin coupling mechanism: the J-OC-PSP
method.

Jürgen Gräfenstein, Dieter Cremer
Magnetic resonance in chemistry : MRC - 2004
One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: analysis of basic electronic
effects.

Jürgen Gräfenstein, Dieter Cremer
The Journal of chemical physics - 2004
Long-range and short-range Coulomb correlation effects as simulated by Hartree-Fock, local density approximation, and generalized gradient approximation exchange
functionals

Victor Polo, Jürgen Gräfenstein, Elfi Kraka, Dieter Cremer
Theoretical Chemistry Accounts - 2003
Analysis of the Transmission Mechanism of NMR Spin-Spin Coupling Constants Using Fermi Contact Spin Density Distribution, Partial Spin Polarization, and Orbital Currents:
XH<inf>n</inf>Molecules

Anan Wu, Jürgen Gräfenstein, Dieter Cremer
Journal of Physical Chemistry A - 2003
Can unrestricted density-functional theory describe open shell
singletbiradicals?

Jürgen Gräfenstein, Elfi Kraka, Michael Filatov, Dieter Cremer
International Journal of Molecular Sciences - 2002
Influence of the self-interaction error on the structure of the DFT exchange
hole

Victor Polo, Jürgen Gräfenstein, Elfi Kraka, Dieter Cremer
Chemical Physics Letters - 2002
The ozone-acetylene reaction: Concerted or non-concerted reaction mechanism? A quantum chemical
investigation

Dieter Cremer, Elfi Kraka, Ramon Crehuet, Josep Anglada, Jürgen Gräfenstein
Chemical Physics Letters - 2001
Can density functional theory describe multi-reference systems? Investigation of carbenes and organic
biradicals

Jürgen Gräfenstein, Dieter Cremer
Physical Chemistry Chemical Physics - 2000
The combination of density functional theory with multi-configuration methods -
CAS-DFT

Jürgen Gräfenstein, Dieter Cremer
Chemical Physics Letters - 2000
An accurate description of the Bergman reaction using restricted and unrestricted DFT: Stability test, spin density, and on-top pair
density

Jürgen Gräfenstein, Angelica M. Hjerpe, Elfi Kraka, Dieter Cremer
Journal of Physical Chemistry A - 2000
Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional
theory

Vladimír Sychrovský, Jürgen Gräfenstein, Dieter Cremer
Journal of Chemical Physics - 2000
4-Oxo-2,3,5,6-tetrafluorocyclohexa-2,5-dienylidene - A highly electrophilic triplet
carbene

Wolfram Sander, Rolf Hübert, Elfi Kraka, Jürgen Gräfenstein, Dieter Cremer
Chemistry - A European Journal - 2000
What correlation effects are covered by density functional
theory?

Yuan He, Jürgen Gräfenstein, Elfi Kraka, Dieter Cremer
Molecular Physics - 2000
α,3-Didehydro-5-methyl-6-hydroxytoluene: Matrix isolation of a diradical related to the neocarzinostatin
chromophore

H. Wandel, G. Bucher, Jürgen Gräfenstein, Elfi Kraka, Dieter Cremer
Journal of the American Chemical Society - 1998
Density functional theory for open-shell singlet
biradicals

Jürgen Gräfenstein, Elfi Kraka, Dieter Cremer
Chemical Physics Letters - 1998
Trimesitylsilylium cation verification of a free silylium cation in solution by NMR chemical shift
calculations

Elfi Kraka, Carlos P. Sosa, Jürgen Gräfenstein, Dieter Cremer
Chemical Physics Letters - 1997