[since 2010] [2000-2009] [1990-1999] [before 1990]

Publications 2000 - 2009

J. Spielmann, D. Piesik, B. Wittkamp, G. Jansen and S. Harder
Convenient synthesis and crystal structure of a monomeric zinc hydride complex with a three-coordinate metal center
Chemm. Comm. 23 (2009) 3455 - 3456
DOI: 10.1039/b906319f

L. Orzechowski, G. Jansen and S. Harder
Methandiide Complexes (R₂CM₂) of the Heavier Alkali Metals (M = K, Rb, Cs): Reaching the Limit?
Angew. Chem. Int. Ed.48 (2009) 3825 - 3829
DOI: 10.1002/anie.200900830

L. Orzechowski, G. Jansen, M. Lutz and S. Harder
Calcium Carbene Complexes with Boranophosphorano Side-Arms: CaC[P(Ph)₂BH₃]₂
Dalton Trans. 16 (2009) 2958 – 2964.
DOI: 10.1039/b823224e

J. Toulouse, I. C. Gerber, G. Jansen, A. Savin and J. G. Ángyán
Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation
Phys. Rev. Lett. 102 (2009) 096404-1 – 4
DOI: 10.1103/PhysRevLett.102.096404

R. Boese, D. Bläser and G. Jansen
Synthesis and Theoretical Characterization of an Acetylene-Ammonia Cocrystal
J. Am. Chem. Soc. 131 (2009) 2104 – 2106
DOI: 10.1021/ja8059705

J. Spielmann, G. Jansen, H. Bandmann and S. Harder
Calcium Amidoborane Hydrogen Storage Materials: Crystal Structures of Decomposition Products
Angew. Chem. Int. Ed. 47 (2008) 6290 – 6295
DOI: 10.1002/anie.200802037

A. Fiethen, G. Jansen, A. Hesselmann, and M. Schütz
Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach
J. Am. Chem. Soc. 130 (2008) 1802 – 1803
DOI: 10.1021/ja076781m

E. Sánchez-García, A. Mardyukov, A. Tekin, R. Crespo-Otero, L. A. Montero, W. Sander and G. Jansen
Ab initio and Matrix Isolation Study of the Acetylene-Furan Dimer
Chem. Phys. 343 (2008) 168 – 185
DOI: 10.1016/j.chemphys.2007.09.053

W. Sicking, H.-G. Korth, G. Jansen, H. de Groot and R. Sustmann
Hydrogen peroxide decomposition by a non-heme iron(III) catalase mimic. A DFT study
Chem. Eur. J., 13 (2007) 4230 – 4245
DOI: 10.1002/chem.200601209

A. Tekin and G. Jansen
How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-π and π-π interactions? A comparison to supermolecular calculations for the acetylene-benzene dimer
Phys. Chem. Chem. Phys. 9 (2007) 1680 – 1687
DOI: 10.1039/b618997k

L. Orzechowski, G. Jansen and S. Harder
Synthesis, Structure, and Reactivity of a stabilized Calcium Carbene: R₂CCa
J. Am. Chem. Soc. 128 (2006) 14676 – 14684
DOI: 10.1021/ja065000z

A. Heßelmann, G. Jansen and M. Schütz
Interaction energy contributions of H-bonded and stacked structures of the AT and GC DNA base pairs from the combined density functional theory and intermolecular perturbation theory approach
J. Am. Chem. Soc. 128 (2006) 11730 – 11731
DOI: 10.1021/ja0633363

M. Torheyden and G. Jansen
A new potential energy surface for the water dimer obtained from separate fits of the electrostatic, induction, dispersion and exchange energy contributions
Molec. Phys. 104 (2006) 2101 – 2138
DOI: 10.1080/00268970600679188

R. Weiss, G. Jansen, R. Boese and M. Epple
Crystal structure and thermochemical reactivity of an unusual copper complex which contains copper in four different coordination geometries
Dalton Trans. 2006, 1831 – 1835
DOI: 10.1039/b514540f

G.W.M. Vissers, A. Heßelmann, G. Jansen, P.E.S. Wormer and A. van der Avoird
New CO-CO interaction potential tested by rovibrational calculations.
J. Chem. Phys. 122 (2005) 054306 / 1 – 11
DOI: 10.1063/1.1835262

A. Heßelmann, G. Jansen and M. Schütz
DFT-SAPT with density fitting: A new efficient method to study intermolecular interaction energies.
J. Chem. Phys. 122 (2005) 014103 / 1 – 17
DOI: 10.1063/1.1824898

A. Heßelmann and G. Jansen
The Helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange-correlation potential
Phys. Chem. Chem. Phys. 5 (2003) 5010 – 5014
DOI: 10.1039/B310529F

J.G. Ángyán, C. Chipot, F. Dehez, C. Hättig, G. Jansen and C. Millot
OPEP: A tool for the optimal partitioning of electric properties
J. Comput. Chem. 24 (2003) 997 – 1008
DOI: 10.1002/jcc.10236

A. Heßelmann and G. Jansen
Intermolecular dispersion energies from time-dependent density functional theory
Chem. Phys. Lett. 367 (2003) 778 – 784
DOI: 10.1016/S0009-2614(02)01796-7

A. Heßelmann and G. Jansen
Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory
Chem. Phys. Lett. 362 (2002) 319 – 325
DOI: 10.1016/S0009-2614(02)01097-7

A. Heßelmann and G. Jansen
First-order intermolecular interaction energies from Kohn-Sham orbitals
Chem. Phys. Lett. 357 (2002) 464 – 470
DOI: 10.1016/S0009-2614(02)00538-9

G. Jansen and A. Heßelmann
Comment on: Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions
J. Phys. Chem. A 105 (2001) 11156 – 11157
DOI: 10.1021/jp0112774

S. Raub and G. Jansen
A quantitative measure of bond polarity from the Electron Localization Function and the theory of Atoms in Molecules
Theor. Chem. Acc. 106 (2001) 223 – 232
DOI: 10.1007/s002140100268

G. Jansen
Convergence of multipole expanded intermolecular interaction energies for Gauss and Slater type function basis sets
Theor. Chem. Acc. 104 (2000) 499 – 506
DOI: 10.1007/s002140000178

M. Torheyden and G. Jansen
Interaction energies for the water dimer by supermolecular methods and symmetry-adapted perturbation theory: The role of bond functions and convergence of basis subsets
Theor. Chem. Acc. 104 (2000) 370 – 384
DOI: 10.1007/s002140000152

A. Heßelmann and G. Jansen
First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals
J. Chem. Phys. 112 (2000) 6949 – 6952
DOI: 10.1063/1.481309

G. Jansen
Transformation properties of spheroidal multipole moments and potentials
J. Phys. A: Math. Gen. 33 (2000) 1375 – 1394
DOI: 10.1088/0305-4470/33/7/308