Jürgen Gräfenstein
Systems Engineer
Department of Chemistry & Molecular-
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 -
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 -
Halogen Bonding: A Powerful Tool for Modulation of Peptide
Conformation
Emma Danelius, Hanna Andersson, Patrik Jarvoll, Kajsa Lood, Jürgen Gräfenstein, Mate Erdelyi
Biochemistry - 2017 -
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 -
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