List of Publications (2000-2004)

DISCLAIMER

The PDF copies provided on this page are for preview only. For copyright reasons, you are not allowed to download them. If you wish to get a copy of any of the publications, please contact Elfi Kraka and specify your e-mail address. We will be happy to send you a hard-copy of the publication.

Convergence behavior of the Møller-Plesset perturbation series: Use of Feenberg scaling for the exclusion of backdoor intruder states,
B. Forsberg, Z. He, Y. He, and D. Cremer,
Int. J. Quantum Chem. 76, 306 (2000).
Disclaimer
The r_e structure of cyclopropane,
J. Gauss, D. Cremer, and J. F. Stanton,
J. Phys. Chem. A 104, 1319 (2000).
Disclaimer
An accurate description of the Bergman reaction using restricted and unrestricted DFT: Stability test, spin density, and on-top pair density,
J. Gräfenstein, A. M. Hjerpe, E. Kraka, and D. Cremer,
J. Phys. Chem. A 104, 1748 (2000).
Disclaimer
Size-extensive quadratic CI methods including quadruple excitations: QCISDTQ and QCISDTQ(6) - On the importance of four-electron correlation effects,
Y. He, Z. He, and D. Cremer,
Chem. Phys. Lett. 317, 535 (2000).
Disclaimer
The combination of density functional theory with multi- configuration methods - CAS-DFT,
J. Gräfenstein and D. Cremer,
Chem. Phys. Lett. 316, 569 (2000).
Disclaimer
Some thoughts about bond energies, bond lengths, and force constants,
D. Cremer, A. N. Wu, A. Larsson, and E. Kraka,
J. Mol. Model. 6, 396 (2000).
Disclaimer
Structure and stability of enediynes containing heteroatoms - a quantum chemical investigation,
E. Kraka and D. Cremer,
J. Mol. Struct. (Theochem) 506, 191 (2000).
Disclaimer
Photochemistry of butatriene - Spectroscopic evidence for the existence of allenylcarbene,
R. Wrobel, W. Sander, D. Cremer, and E. Kraka,
J. Phys. Chem. A 104, 3819 (2000).
Disclaimer
Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals,
J. Gräfenstein and D. Cremer,
PCCP Phys. Chem. Chem. Phys. 2, 2091 (2000).
Disclaimer
(N,N-dimethylaminoxy)trifluorosilane: Strong, dipole moment driven changes in the molecular geometry studied by experiment and theory in solid, gas, and solution phases,
N. W. Mitzel, U. Losehand, A. Wu, D. Cremer, and D. W. H. Rankin,
J. Am. Chem. Soc. 122, 4471 (2000).
Disclaimer
Carbonyl O-Oxides and Dioxiranes - From Laboratory Curiosities to Useful Reagents K. Block, W. Kapert, A. Kirschfeld, S . Muthusamy, K. Schroeder, W. Sander, E. Kraka, C. Sosa, and D. Cremer
in "Peroxide Chemistry-Mechanistic and Preparative Aspects of Oxygen Transfer", W. Adam, Edt., Wiley, Weinheim 2000, p. 139 - 156. Disclaimer
Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional theory,
V. Sychrovský, J. Gräfenstein, and D. Cremer,
J. Chem. Phys. 113, 3530 (2000).
Disclaimer
Analysis of fourth-order Møller-Plesset limit energies: the importance of three-electron correlation effects,
Y. He and D. Cremer,
Theor. Chem. Acc. 105, 110 (2000).
Disclaimer
Assessment of higher order correlation effects with the help of Møller-Plesset perturbation theory up to sixth order,
Y. He and D. Cremer,
Mol. Phys. 98, 1415 (2000).
Disclaimer
Molecular geometries at sixth order Møller-Plesset perturbation theory. At what order does MP theory give exact geometries?
Y. He and D. Cremer,
J. Phys. Chem. A 104, 7679 (2000).
Disclaimer
Computer design of anticancer drugs. A new enediyne warhead,
E. Kraka and D. Cremer,
J. Am. Chem. Soc. 122, 8245 (2000).
Disclaimer
What correlation effects are covered by density functional theory?
Y. He, J. Gräfenstein, E. Kraka, and D. Cremer,
Mol. Phys. 98, 1639 (2000).
Disclaimer
The expectation value of the spin operator S² as a diagnostic tool in coupled cluster theory - The advantages of using UHF-CCSD theory for the description of homolytic dissociation,
H. Yuan and D. Cremer,
Chem. Phys. Lett. 324, 389 (2000).
Disclaimer
Spin-projected coupled-cluster theory with single and double excitations,
Y. He and D. Cremer,
Theor. Chem. Acc. 105, 132 (2000).
Disclaimer
4-Oxo-2,3,5,6-tetrafluorocyclohexa-2,5-dienylidene - A highly electrophilic triplet carbene,
W. Sander, R. Hubert, E. Kraka, J. Gräfenstein, and D. Cremer,
Chem.-Eur. J. 6, 4567 (2000).
Disclaimer
Structure of the chlorobenzene-argon dimer: Microwave spectrum and ab initio analysis,
J. J. Oh, I. Park, R. J. Wilson, S. A. Peebles, R. L. Kuczkowski, E. Kraka, and D. Cremer,
J. Chem. Phys. 113, 9051 (2000).
Disclaimer Back to Top
The para-didehydropyridine, para-didehydropyridinium, and related biradicals - A contribution to the chemistry of enediyne antitumor drugs,
E. Kraka and D. Cremer,
J. Comput. Chem. 22, 216 (2001).
Disclaimer
Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory - what is the most effective triple- excitation method?
Y. He, Z. He, and D. Cremer,
Theor. Chem. Acc. 105, 182 (2001).
Disclaimer
The rotational-torsional spectrum of the g'Gg conformer of ethylene glycol: Elucidation of an unusual tunneling path,
D. Christen, L. H. Coudert, J. A. Larsson, and D. Cremer,
J. Mol. Spectrosc. 205, 185 (2001).
Disclaimer
The mechanism of the reaction FH+H₂C=CH2 -> H₂C-CFH₃. Investigation of hidden intermediates with the unified reaction valley approach,
D. Cremer, A. A. Wu, and E. Kraka,
Phys. Chem. Chem. Phys. 3, 674 (2001).
Disclaimer
Quantum chemical descriptions of FOOF: The unsolved problem of predicting its equilibrium geometry,
E. Kraka, Y. He, and D. Cremer,
J. Phys. Chem. A 105, 3269 (2001).
Disclaimer
First evidence for the production of OH radicals by carbonyl oxides in solution phase - A DFT investigation,
D. Cremer, E. Kraka, and C. Sosa,
Chem. Phys. Lett. 337, 199 (2001).
Disclaimer
Dimesitylketone O-oxide: Spectroscopic characterization, conformation, and reaction modes: OH formation and OH capture,
W. Sander, K. Block, W. Kappert, A. Kirschfeld, S. Muthusamy, K. Schroeder, C. P. Sosa, E. Kraka, and D. Cremer,
J. Am. Chem. Soc. 123, 2618 (2001).
Disclaimer
Exact geometries from quantum chemical calculations,
D. Cremer, E. Kraka, and Y. He,
J. Mol. Struct. 567, 275 (2001).
Disclaimer
The ozonolysis of acetylene - A quantum chemical investigation,
D. Cremer, R. Crehuet, and J. Anglada,
J. Am. Chem. Soc. 123, 6127 (2001).
Disclaimer
The ozone-acetylene reaction: concerted or non-concerted reaction mechanism? A quantum chemical investigation,
D. Cremer, E. Kraka, R. Crehuet, J. Anglada, and J. Gräfenstein,
Chem. Phys. Lett. 347, 268 (2001).
Disclaimer
Reaction modes of carbonyl oxide, dioxirane, and methylenebis(oxy) with ethylene: A new reaction mechanism,
R. Crehuet, J. M. Anglada, D. Cremer, and J. M. Bofill,
J. Phys. Chem. A 106, 3917 (2002).
Disclaimer
On the diagnostic value of S² in Kohn-Sham density functional theory,
J. Gräfenstein and D. Cremer,
Mol. Phys. 99, 981 (2001).
Disclaimer
Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry,
T. D. Crawford, E. Kraka, J. F. Stanton, and D. Cremer,
J. Chem. Phys. 114, 10638 (2001).
Disclaimer
Density functional theory: coverage of dynamic and non-dynamic electron correlation effects,
D. Cremer,
Mol. Phys. 99, 1899 (2001).
Disclaimer
m-benzyne and bicyclo[3.1.0]hexatriene - which isomer is more stable? - a quantum chemical investigation,
E. Kraka, J. Anglada, A. Hjerpe, M. Filatov, and D. Cremer,
Chem. Phys. Lett. 348, 115 (2001).
Disclaimer
Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions,
P. Tarakeshwar, K. S. Kim, E. Kraka, and D. Cremer,
J. Chem. Phys. 115, 6018 (2001).
Disclaimer Back to Top
Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals? J. Gräfenstein, E. Kraka, M. Filatov, and D. Cremer
Int. J. Mol. Science, 3, 360 (2002).
Disclaimer
Extension of the Karplus relationship for NMR spin-spin coupling constants to nonplanar ring systems: Pseudorotation of cyclopentane,
A. N. Wu, D. Cremer, A. A. Auer, and J. Gauss,
J. Phys. Chem. A 106, 657 (2002).
Disclaimer
Electron correlation and the self-interaction error of density functional theory,
V. Polo, E. Kraka, and D. Cremer,
Mol. Phys. 100, 1771 (2002).
Disclaimer
Atmospheric formation of OH radicals and H2O2 from alkene ozonolysis under humid conditions,
J. M. Anglada, P. Aplincourt, J. M. Bofill, and D. Cremer,
ChemPhysChem 3, 215 (2002).
Disclaimer
Some thoughts about the stability and reliability of commonly used exchange-correlation functionals - coverage of dynamic and nondynamic correlation effects,
V. Polo, E. Kraka, and D. Cremer,
Theor. Chem. Acc. 107, 291 (2002).
Disclaimer
Mechanism and dynamics of organic reactions: 1,2-H shift in methylchlorocarbene,
E. Kraka and D. Cremer,
J. Phys. Org. Chem. 15, 431 (2002).
Disclaimer
Vibrational spectrum of m-benzyne: A matrix isolation and computational study,
W. Sander, M. Exner, M. Winkler, A. Balster, A. Hjerpe, E. Kraka, and D. Cremer,
J. Am. Chem. Soc. 124, 13072 (2002).
Disclaimer
A variationally stable quasi-relativistic method: low-order approximation to the normalized elimination of the small component using an effective potential,
M. Filatov and D. Cremer,
Theor. Chem. Acc. 108, 168 (2002).
Disclaimer
A new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component,
M. Filatov and D. Cremer,
Chem. Phys. Lett. 351, 259 (2002).
Disclaimer
Influence of the self-interaction error on the structure of the DFT exchange hole,
V. Polo, J. Gräfenstein, E. Kraka, and D. Cremer,
Chem. Phys. Lett. 352, 469 (2002).
Disclaimer
Peculiar structure of the HOOO^- anion,
E. Kraka, D. Cremer, J. Koller, and B. Plesnicar,
J. Am. Chem. Soc. 124, 8462 (2002).
Disclaimer
Implicit and explicit coverage of multi-reference effects by density functional theory.
D. Cremer, Michael Filatov, V. Polo, E. Kraka, and, Sason Shaik
Int. J. of Mol. Science 3, 604 (2002).
Disclaimer
Exploring the structure of a DNA hairpin with the help of NMR spin-spin coupling constants: An experimental and quantum chemical investigation,
V. Sychrovský, J. Vacek, P. Hobza, L. Zidek, V. Sklenar, and D. Cremer,
J. Phys. Chem. B 106, 10242 (2002).
Disclaimer
Evidence for the HOOO^- anion in the ozonation of 1,3- dioxolanes: Hemiortho esters as the primary products,
B. Plesnicar, J. Cerkovnik, T. Tuttle, E. Kraka, and D. Cremer,
J. Am. Chem. Soc. 124, 11260 (2002).
Disclaimer
The Bergman reaction of dynemicin A - a quantum chemical investigation,
B. Ahlström, E. Kraka, and D. Cremer,
Chem. Phys. Lett. 361, 129 (2002).
Disclaimer
On representation of the Hamiltonian matrix elements in relativistic regular approximation,
M. Filatov,
Chem. Phys. Lett. 365, 222 (2002).
Disclaimer Back to Top
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, and D. Cremer,
Theor. Chem. Acc. 109, 22 (2003).
Disclaimer
The microwave spectrum, ab initio analysis, and structure of the fluorobenzene-hydrogen chloride complex,
M. E. Sanz, S. Antolinez, J. L. Alonso, J. C. Lopez, R. L. Kuczkowski, S. A. Peebles, R. A. Peebles, F. C. Boman, E. Kraka, and D. Cremer,
J. Chem. Phys. 118, 9278 (2003).
Disclaimer
Extension of the Karplus Relationship for NMR Spin,Spin Coupling Constants to Nonplanar Ring Systems - Pseudorotation of Tetrahydrofurane
A. Wu and D. Cremer,
Int. J. Mol. Science 4, 158 (2003).
Disclaimer
New approach for determining the conformational features of pseudorotating ring molecules utilizing calculated and measured NMR spin-spin coupling constants,
A. Wu and D. Cremer,
J. Phys. Chem. A 107, 1797 (2003).
Disclaimer
Analytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections,
M. Filatov and D. Cremer,
J. Chem. Phys. 118, 6741 (2003).
Disclaimer
Relativistically corrected geometries obtained with analytical gradients: normalized elimination of the small component using an effective potential,
M. Filatov and D. Cremer,
Chem. Phys. Lett. 370, 647 (2003).
Disclaimer
Bonding in Radon Hexafluoride: An Unusual Relativistic Problem?
M. Filatov and D. Cremer,
Phys. Chem. Chem. Phys. 5, 1103 (2003).
Disclaimer
Relativistically corrected nuclear magnetic resonance chemical shifts calculated with the normalized elimination of the small component using an effective potential-NMR chemical shifts of molybdenum and tungsten,
M. Filatov and D. Cremer,
J. Chem. Phys. 119, 701 (2003).
Disclaimer
Bonding in the ClOO((2)A '') and BrOO((2)A '') radical: Nonrelativistic single-reference versus relativistic multi-reference descriptions in density functional theory,
M. Filatov and D. Cremer,
Phys. Chem. Chem. Phys. 5, 2320 (2003).
Disclaimer
Calculation of electric properties using regular approximations to relativistic effects: The polarizabilities of RuO4, OsO4, and HsO(4) (Z=108),
M. Filatov and D. Cremer,
J. Chem. Phys. 119, 1412 (2003).
Disclaimer
On the physical meaning of the ZORA Hamiltonian,
M. Filatov and D. Cremer,
Mol. Phys. 101, 2295 (2003).
Disclaimer
The role of the HOOO- anion in the ozonation of alcohols: Large differences in the gas-phase and in the solution-phase mechanism,
A. N. Wu, D. Cremer, and B. Plesnicar,
J. Am. Chem. Soc. 125, 9395 (2003).
Disclaimer
Analysis of the transmission mechanism of NMR spin-spin coupling constants using Fermi contact spin density distribution, Partial Spin Polarization, and orbital currents: XHn molecules,
A. A. Wu, J. Gräfenstein, and D. Cremer,
J. Phys. Chem. A 107, 7043 (2003).
Disclaimer
O-17 NMR chemical shifts of polyoxides in gas phase and in solution,
A. A. Wu, D. Cremer, and J. Gauss,
J. Phys. Chem. A 107, 8737 (2003).
Disclaimer
Analysis of multipath transmission of spin-spin coupling constants in cyclic compounds with the help of partially spin-polarized orbital contributions,
A. Wu and D. Cremer,
Phys. Chem. Chem. Phys. 5, 4541 (2003).
Disclaimer
Relativistically corrected nuclear magnetic resonance chemical shifts calculated with the normalized elimination of the small component using an effective potential-NMR chemical shifts of molybdenum and tungsten,
M. Filatov and D. Cremer,
J. Chem. Phys. 119, 701 (2003).
Disclaimer
Mechanism of formation of hydrogen trioxide (HOOOH) in the ozonation of 1,2-diphenylhydrazine and 1,2-dimethylhydrazine: An experimental and theoretical investigation,
B. Plesnicar, T. Tuttle, J. Cerkovnik, J. Koller, and D. Cremer,
J. Am. Chem. Soc. 125, 11553 (2003).
Disclaimer
Mechanism of the Diels-Alder reaction studied with the united reaction valley approach: Mechanistic differences between symmetry-allowed and symmetry-forbidden reactions,
E. Kraka, A. Wu, and D. Cremer,
J. Phys. Chem. A 107, 9008 (2003).
Disclaimer
Correlation of the vibrational spectra of isotopomers: Theory and application,
A. Wu and D. Cremer,
J. Phys. Chem. A 107, 10272 (2003).
Disclaimer
Representation of the exact relativistic electronic Hamiltonian within the regular approximation,
M. Filatov and D. Cremer,
J. Chem. Phys. 119, 11526 (2003).
Disclaimer Back to Top
Analysis of the NMR spin-spin coupling mechanism across a H-bond: Nature of the H-bond in proteins,
T. Tuttle, J. Gräfenstein, A. Wu, E. Kraka, and D. Cremer,
J. Phys. Chem. B 108, 1115 (2004).
Disclaimer
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, and D. Cremer,
J. Chem. Phys. 120, 524 (2004).
Disclaimer
Analysis of the paramagnetic spin-orbit transmission mechanism for NMR spin-spin coupling constants using the paramagnetic spin-orbit density distribution,
J. Gräfenstein and D. Cremer,
Chem. Phys. Lett. 383, 332 (2004).
Disclaimer
Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals,
J. Gräfenstein, E. Kraka, and D. Cremer,
Phys. Chem. Chem. Phys. 6, 1096 (2004).
Disclaimer
Can one assess the pi character of a C-C bond with the help of the NMR spin-spin coupling constants?,
D. Cremer, E. Kraka, A. A. Wu, and W. Lüttke,
ChemPhysChem. 5, 349 (2004).
Disclaimer
Decomposition of nuclear magnetic resonance spin-spin coupling constants into active and passive orbital contributions,
J. Gräfenstein, T. Tuttle, and D. Cremer,
J. Chem. Phys. 120, 9952 (2004).
Disclaimer
Investigation of the NMR spin-spin coupling constants across the hydrogen bonds in ubiquitin: The nature of the hydrogen bond as reflected by the coupling mechanism,
T. Tuttle, E. Kraka, A. A. Wu, and D. Cremer,
J. Am. Chem. Soc. 126, 5093 (2004).
Disclaimer
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,
J. Gräfenstein, E. Kraka, and D. Cremer,
J. Phys. Chem. A 108, 4520 (2004).
Disclaimer
Analysis of the spin-dipole transmission mechanism for NMR spin-spin coupling constants using orbital contributions, spin polarization, and spin-dipole energy density distribution,
J. Gräfenstein and D. Cremer,
Chem. Phys. Lett. 387, 415 (2004).
Disclaimer
Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects,
M. Filatov and D. Cremer,
J. Chem. Phys. 120, 11407 (2004).
Disclaimer
Systematic strategy for decoding the NMR spin-spin coupling mechanism: the J-OC-PSP method,
J. Gräfenstein and D. Cremer,
Magn. Res. Chem. 42, S138 (2004).
Disclaimer
Analysis of the NMR Through-Space Coupling Mechanism between ¹⁹F Atoms
T. Tuttle, J. Gräfenstein, and D. Cremer,
Chem. Phys. Lett. 394, 5 (2004).
Disclaimer
Hemiortho Esters and Hydrotrioxides as the Primary Products in the Low-Temperature Ozonation of Cyclic Acetals: An Experimental and Theoretical Investigation
T. Tuttle, J. Cerkovnik, B. Plesnicar, and D. Cremer
J. Am. Chem. Soc. 126, 16093 (2004).
Disclaimer
One-electron versus Electron-electron Interaction Contributions to the Spin-Spin Coupling Mechanism in Nuclear Magnetic Resonance Spectroscopy: Analysis of Basic Electronic Effects
J. Gräfenstein and D. Cremer,
J. Chem. Phys. 121, 12217 (2004).
Disclaimer
Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory
M. Filatov and D. Cremer
J. Chem. Phys. 121, 5618 (2004).
Disclaimer
Revision of the dissociation energies of mercury chalcogendies - Unusual types of mercury bonding,
M. Filatov and D. Cremer,
ChemPhysChem 5, 1547 (2004).
Disclaimer

Computational and Theoretical Chemistry Group (CATCO)

List of Publications (2000 - 2004)

DISCLAIMER