- 1970-1980
- 1981-1990
- 1991
- 1992
- 1993
- 1994
- 1995
- 1996
- 1997
- 1998
- 1999
- 2000-2004
- 2005-2008
- 2009-2019
- 2020-Present
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.
- Van der Waals Complexes in 1,3-Dipolar Cycloaddition
Reactions: Ozone-Ethylene,
C.W. Gillies, J.Z. Gillies, R.D. Suenram, F.J. Lovas, E. Kraka, and D. Cremer,
J. Am. Chem. Soc. 113, 2412 (1991).
![[PDF]](../images/pdficonsmall.gif)
Disclaimer
- Determination and Use of Response-Densities,
E. Kraka, J. Gauss, and D. Cremer,
"40 Years in Quantum Chemistry", Special Issue of Journal of Molecular Structure (Theochem) 234, 95 (1991).
Disclaimer
- 1H-Bicyclo[3.1.0]hexa-3,5-dien-2-one. A Strained
1,3-Bridged Cyclopropene,
W. Sander, G. Bucher, F. Reichel, and D. Cremer,
J. Am. Chem. Soc. 113, 5311 (1991).
Disclaimer
- A Microwave Spectral and Ab initio Investigation of O3-H2O,
J.Z. Gillies, C.W. Gillies, R.D. Suenram, F.J. Lovas, T. Schmidt, and D. Cremer,
J. Mol. Spectroscopy 146, 493 (1991).
Disclaimer
- Analysis of Coupled Cluster and Quadratic Configuration
Interaction Theory in Terms of Sixth-Order Perturbation Theory,
Zhi He and D. Cremer,
Int. J. Quant. Chem.: Quant. Chem. Symp. 25, 43 (1991).
Disclaimer
- A New Way of Calculating Bond Dissociation Energies,
E. Kraka, D. Cremer, and S. Nordholm,
in "Molecules in Natural Science and Biomedicine", Z.B. Maksic and M. Eckert-Maksic, Edts., Ellis Horwood, Chichester, 1991, p. 351.
Disclaimer
- Homotropenylium Cation: Structure, Stability, and Magnetic
Properties,
D. Cremer, F. Reichel, and E. Kraka,
J. Am. Chem. Soc. 113, 9459 (1991).
Disclaimer
- Van der Waals Complexes of Chemically Reactive Gases:
Ozone-Acetylene,
J.Z. Gillies, C.W. Gillies, F.J. Lovas, K. Matsumura, R.D. Suenram, E. Kraka, and D. Cremer,
J. Am. Chem. Soc. 113, 6408 (1991).
Disclaimer
- Ab initio Based 13C NMR Shift Calculations as a Probe for
Carbocation Structure. Homoaromaticity and Rearrangements of the C9H9+
Ion,
P. Svensson, F. Reichel, P. Ahlberg, and D. Cremer,
J. Chem. Soc., Perkin Trans. 2, 1991, 1463.
Disclaimer
- The Carbonyl Oxide-Aldehyde Complex: A New Intermediate of
the Ozonolysis Reaction,
D. Cremer, E. Kraka, M.L. McKee, and T.P. Radhakrishnan,
Chem. Phys. Lett 187, 491 (1991).
Disclaimer
Back to Top
- Analytical Energy Gradients in Møller-Plesset
Perturbation and Quadratic Configuration Interaction Methods: Theory
and Application,
J. Gauss and D. Cremer,
Adv. Quant. Chem. 23, 205 (1992).
Disclaimer
- Homolytic Dissociation Energies from GVB-LSDC Calculations,
E. Kraka,
Chem. Phys. 161, 149 (1992).
Disclaimer
- Description of Chemical Reactions in Terms of the
Properties of the Electron Density,
E. Kraka and D. Cremer,
"Electron Density and Chemical Reactions", Special Issue of Journal of Molecular Structure (Theochem) 255, 189 (1992).
Disclaimer
- Electric Field Gradients and Nuclear Quadrupole Coupling
Constants of Isonitriles Obtained from Møller-Plesset and
Quadratic Configuration Interaction Calculations,
D. Cremer and M. Krüger,
J. Phys. Chem. 96, 3239 (1992).
Disclaimer
- 2,4-Didehydrophenol - first Proof of a meta-Aryne by IR
Spectroscopy,
G. Bucher, W. Sander, E. Kraka, and D. Cremer,
Angew. Chem. 104, 1225 (1992); Angew. Chem. Int. Ed. Engl. 31, 1230 (1992).
Disclaimer
Back to Top
- Analysis of Coupled Cluster Methods. II. What is the best
Way to Account for Triple Excitations in Coupled Cluster Theory?
Zhi He and D. Cremer,
Theoret. Chim. Acta 85, 305 (1993).
Disclaimer
- Exploration of the Potential Energy Surface of C9H9+
by Ab Initio Methods. I. The Barbaralyl Cation,
D. Cremer, P. Svensson, E. Kraka, and P. Ahlberg,
J. Am. Chem. Soc 115, 7445 (1993).
Disclaimer
- Exploration of the Potential Energy Surface of C9H9+
by Ab Initio Methods. II. Is the 1,4-Bishomotropylium Cation a
Bishomoaromatic Prototype?
D. Cremer, P. Svensson, E. Kraka, Z. Konkoli, and P. Ahlberg,
J. Am. Chem. Soc 115, 7457 (1993).
Disclaimer
- Accurate Couple Cluster Reaction Enthalpies and Activation
Energies for X + H2 --> XH + H (X = F, OH, NH2,
and CH3),
E. Kraka, J. Gauss, and D. Cremer,
J. Chem. Phys. 99, 5306 (1993).
Disclaimer
- Calculation of NMR Chemical Shifts - The Third Dimension
of Quantum Chemistry,
D. Cremer, L. Olsson, F. Reichel, and E. Kraka,
Israel J. Chem. 33, 369 (1993).
Disclaimer
- Discovery of trans-HSSSH,
M. Liedtke, A.H. Saleck, K.M.T. Yamada, G. Winnewisser, D. Cremer, E. Kraka, A. Dolgner, J. Hahn, and S. Dobos,
J. Phys. Chem. 97, 11204 (1993).
Disclaimer
- Structure, Stabilization Energies and Chemical Shifts of
the Cyclobutenyl Cation. Does it Have "Aromatic" Homocyclopropenium Ion
Character? An Ab Initio Study,
S. Sieber, P.v.R. Schleyer, A.H. Otto, J. Gauss, F. Reichel, and D. Cremer,
J. Phys. Org. Chem. 6, 445 (1993).
Disclaimer
- A CCSD(T) Investigation of Carbonyl Oxide and Dioxirane.
Equilibrium Geometries, Dipole moments, Infrared Spectra, Heats of
formation, and Isomerization Energies,
D. Cremer, J. Gauss, and E. Kraka,
Chem. Phys. Lett. 209, 547 (1993).
Disclaimer
- Evidence for the Existence of Silylium Cations in
Condensed Phases,
L. Olsson and D. Cremer,
Chem. Phys. Lett. 215, 433 (1993).
Disclaimer
- Ortho-, meta-, and para-Benzyne - A Comparative CCSD(T)
Investigation,
E. Kraka and D. Cremer,
Chem. Phys. Lett. 216, 333 (1993).
Disclaimer
Back to Top
- Tri-tert-butyl(trimethylsilyl)cyclobutadiene and
Tri-tert-butyl(trimethylsilyl) tetrahedrane. (in German),
G. Maier, D. Born, I. Bauer, R. Wolf, R. Boese, and D. Cremer,
Chem. Ber. 127, 173 (1994).
Disclaimer
- Analysis of Coupled Cluster Methods. IV. Size-extensive
Quadratic CI Methods - Quadratic CI with Triple and Quadruple
Excitations,
D. Cremer and Zhi He,
Theoret. Chem. Acta 88, 47 (1994).
Disclaimer
- CCSD(T) Investigation of the Bergman Cyclization of
Enediyne. Relative Stability of o-, m-, and p-Didehydrobenzene,
E. Kraka and D. Cremer,
J. Am. Chem. Soc. 116, 4929 (1994).
Disclaimer
- Calculation of 29Si Chemical Shifts as a Probe
for Molecular and Electronic Structure,
D. Cremer, L. Olsson, and H. Ottosson,
J. Mol. Struct. (Theochem) 313, 91 (1994).
Disclaimer
- Size-extensive QCISDT - Implementation and Application,
D. Cremer and Zhi He,
Chem. Phys. Lett. 222, 40 (1994).
Disclaimer
- Propinal O-Oxide,
S. Wierlacher, W. Sander, C. Marquardt, E. Kraka, and D. Cremer,
Chem. Phys. Lett. 222, 319 (1994).
Disclaimer
- Double Aromaticity in the 3,5-Dehydrophenyl Cation and in
Cyclo[6]carbon,
P. v. R. Schleyer, H. Jiao, M. N. H. Glukhovtsev, J. Chandrasekhar, and E. Kraka,
J. Am. Chem.Soc. 116, 10129 (1994).
Disclaimer
Back to Top
- Reaction of 1,1-Dimethylsilene with Formaldehyde,
M. Trommer, W. Sander, C.-H. Ottosson, and D. Cremer,
Angew. Chem. 107, 999 (1995); Angew. Chem. Int. Ed. Engl. 34, 929 (1995).
Disclaimer
- Route to a Kinetically Stabilized Protonated
Spirocyclopentane with a Pentacoordinated Carbon Atom. - The Missing
Link between Bicyclo[3.2.0]hept-3-yl and 7-Norbornyl Cation,
K.J. Szabó and D. Cremer,
J. Org. Chem. 60, 2257 (1995).
Disclaimer
- Ab initio and Semiempirical Conformation Potentials for
Phospholipid Head Groups,
J. Landin, I. Pascher, and D. Cremer,
J. Phys. Chem. 99, 4471 (1995).
Disclaimer
- Ab initio Studies of Six-Membered Rings, Present Status
and Future Developments,
D. Cremer and K.J. Szabó,
Methods in Stereochemical Analysis, Conformational Behavior of Six-Membered Rings, Analysis, Dynamics, and Stereoelectronic Effects, E. Juaristi, Editor, VCH Publishers, 1995, p. 59.
Disclaimer
- Properties of R3SiX Compounds and R3Si+
Ions: Do Silylium Ions exist in Solution?
L. Olsson, C.-H. Ottosson, and D. Cremer,
J. Am. Chem. Soc. 117, 7460 (1995).
Disclaimer
- General and Theoretical Aspects of the Cyclopropyl Group
D. Cremer, E. Kraka, and K. J. Szabó,
in "The Chemistry of Functional Groups, The Chemistry of the Cyclopropyl Group", Vol. 2, ed. by Z. Rappoport,
John Wiley, New York, 1995, p. 43.
Disclaimer
- Cyclopropyl Homoconjugation, Homoaromaticity and
Homoantiaromaticity - Theoretical Aspects and Analysis,
D. Cremer, R.F. Childs, and E. Kraka,
in "The Chemistry of Functional Groups, The Chemistry of the Cyclopropyl Group", Vol. 2, ed. by Z. Rappoport, John Wiley, New York, 1995, p. 339.
Disclaimer
- Cyclopropyl Homoconjugation - Experimental Facts and
Interpretations,
R.F. Childs, D. Cremer, and G. Elia,
in "The Chemistry of Functional Groups, The Chemistry of the Cyclopropyl Group", Vol. 2, ed. by Z. Rappoport, John Wiley, New York, 1995, p. 411.
Disclaimer
- Intermolecular Forces in Argon Van der Waals Complexes.
Rotational Spectrum and Ab initio Investigation of Ar-Oxazole,
E. Kraka, D. Cremer, U. Spoerel, I. Merke, W. Stahl, and H. Dreizler,
J. Phys. Chem. 99, 12466 (1995).
Disclaimer
Back to Top
- 1,3-Didehydrobenzene (meta-benzyne),
R. Marquardt, W. Sander, and E. Kraka,
Angew. Chem. 108, 825 (1996).
Disclaimer
- Application of Quadratic CI with Singles, Doubles, and
Triples (QCISDT): An Attractive Alternative to CCSDT,
Zhi He, E. Kraka, and D. Cremer,
Int. J. Quant. Chem. 57, 157 (1996).
Disclaimer
- Trishomocyclopropenylium Cations. Structure, Stability,
Magnetic Properties, and Rearrangement Possibilities,
K. J. Szabó, E. Kraka, and D. Cremer,
J. Org. Chem. 61, 2783 (1996).
Disclaimer
- Sixth-Order Many-Body Perturbation Theory I. Basic Theory
and Derivation of the Energy Formula,
Zhi He and D. Cremer,
Int. J. Quant. Chem. 59, 15 (1996).
Disclaimer
- Sixth-Order Many-Body Perturbation Theory II.
Implementation and Application,
Zhi He and D. Cremer,
Int. J. Quant. Chem. 59, 31 (1996).
Disclaimer
- Sixth-Order Many-Body Perturbation Theory III. Correlation
Energies of Size-extensive MP6 Methods,
Zhi He and D. Cremer,
Int. J. Quant. Chem. 59, 57 (1996).
Disclaimer
- Sixth-Order Many-Body Perturbation Theory IV. Improvement
of the Møller-Plesset Correlation Energy Series by Using Pade,
Feenberg, and other Approximations up to Sixth Order,
Zhi He and D. Cremer,
Int. J. Quant. Chem. 59, 71 (1996).
Disclaimer
- Dioxirane Vibrational Frequencies: An Unsettling
Relationship between Theory and Experiment,
S.-J. Kim, H.F. Schaefer, E. Kraka and D. Cremer,
Mol. Phys. 88, 93 (1996).
Disclaimer
- Formation of OH Radicals in the Gasphase Ozonolysis of
Alkenes: The Unexpected Role of Carbonyl Oxides,
R. Gutbrod, R.N. Schindler, E. Kraka and D. Cremer,
Chem. Phys. Lett. 252, 221 (1996).
Disclaimer
- 4,4-Dimethylbicyclo[3.1.0]hexa-1(6),2-diene - A Highly
Strained 1,3-Bridged Cyclopropene,
R. Albers, W. Sander, C.-H. Ottosson and D. Cremer,
Chem. Eur. J. 2, 967 (1996).
Disclaimer
- Solvated Silylium Cations: Structure Determination by NMR
Spectroscopy and the NMR/ab initio/IGLO Method,
M. Arshadi, D. Johnels, U. Edlund, C.-H. Ottosson and D. Cremer,
J. Am. Chem. Soc. 118, 5120 (1996).
Disclaimer
- Sixth Order Møller-Plesset (MP) Perturbation Theory
- On the Convergence of the MPn Series,
D. Cremer and Zhi He,
J. Phys. Chem 100, 6173 (1996).
Disclaimer
- Intramolecularly Stabilized Phenylsilyl and Anthrylsilyl
Cations,
C.-H. Ottosson and D. Cremer,
Organometallics 15, 5309 (1996).
Disclaimer
- Nature of the Si(SiMe3)3+ Cation in
Aromatic Solvents,
C.-H. Ottosson and D. Cremer,
Organometallics 15, 5495 (1996).
Disclaimer
- Intermolecular Forces in Van der Waals Complexes between
Argon and Aromatic Molecules: Rotational Spectrum and Ab initio
Investigation of Isoxazole-Argon,
U. Spoerel, H. Dreizler, W. Stahl, E. Kraka, and D. Cremer,
J. Phys. Chem. 100, 14298 (1996).
Disclaimer
- Difluorodioxirane: An Unusual Cyclic Peroxide,
E. Kraka, Z. Konkoli, D. Cremer, J. Fowler, and H.F. Schaefer,
J. Am. Chem. Soc. 118, 10595 (1996).
Disclaimer
- Sum-over-states Density Functional Perturbation Theory:
Prediction of Reliable 13C, 15N, and 17O
Nuclear Magnetic Resonance Chemical Shifts,
L. Olsson and D. Cremer,
J. Chem. Phys. 105, 8995 (1996).
Disclaimer
- Dimesitylketone O-Oxide: Verification of an Unusually
Stable Carbonyl Oxide by NMR Chemical Shift Calculations,
E. Kraka, C. P. Sosa, and D. Cremer,
Chem. Phys. Lett. 260, 43 (1996).
Disclaimer
- Prediction of Nitrogen and Oxygen NMR Chemical Shifts in
Organic Compounds by Density Functional Theory,
L. Olsson and D. Cremer,
J. Phys. Chem. 100, 16881 (1996).
Disclaimer
Back to Top
- New Developments in Many Body Perturbation Theory and
Coupled Cluster Theory,
D. Cremer and Zhi He,
in "Conceptual Perspectives in Quantum Chemistry, Volume III", J.-L. Calais and E. Kryachko, Edts, Kluwer Publishing Co, Dordrecht, 1997, p. 239.
Disclaimer
- Effect of a Polar Environment on the Conformation of
Phospholipid Head Groups Analyzed with the Onsager Continuum Solvation
Models,
J. Landin, I. Pascher, and D. Cremer,
J. Phys. Chem. A 101, 2996 (1997).
Disclaimer
- The Tris(9-borabicyclo[3.3.1]nonyl)silylium Cation: A
Suggestion for a Weakly Coordinated Silylium Cation in Solution,
C.-H. Ottosson, K.J. Szabó, and D. Cremer,
Organometallics 16, 2377 (1997).
Disclaimer
- Unified Reaction Valley Approach: Mechanism of the
Reaction CH3 + H2-->CH4 + H,
Z. Konkoli, E. Kraka, and D. Cremer,
J. Phys. Chem. A 101, 1742 (1997).
Disclaimer
- Prediction of Full CI Energies with the help of
Sixth-Order Møller-Plesst (MP6) Perturbation Theory,
D. Cremer and Zhi He,
Special Issue for the WATOC Symposium in Jerusalem 1996: J. Mol. Struct. (Theochem) 398-399, 7 (1997).
Disclaimer
- Diabatic Ordering of Vibrational Normal Modes in Reaction
Valley Studies,
Z. Konkoli, D. Cremer, and, E. Kraka,
J. Comput. Chem. 18, 1282 (1997).
Disclaimer
- Dimesityldioxirane,
W. Sander, K. Schroeder, S. Muthusamy, A. Kirschfeld, W. Kappert, R. Boese, E. Kraka, C. P. Sosa, and D. Cremer,
J. Am. Chem. Soc. 119, 7265 (1997).
Disclaimer
- Kinetic and Theoretical Investigation of the Gas-Phase
Ozonolysis of Isoprene: Carbonyl oxides as an Important Source for OH
Radicals in the Atmosphere,
R. Gutbrod, E. Kraka, R.N. Schindler, and D. Cremer,
J. Am. Chem. Soc. 119, 7330 (1997).
Disclaimer
- A CCSD(T) and DFT Investigation of m-Benzyne and
4-Hydroxy-m-benzyne,
E. Kraka, D. Cremer, G. Bucher, H. Wandel, and W. Sander,
Chem. Phys. Lett. 268, 313 (1997).
Disclaimer
- On the Role of Single Excitations in Quasi-degenerate
Perturbation Theory,
Z. Konkoli, Zhi He, and D. Cremer,
Theor. Chem. Acc. 96, 71 (1997).
Disclaimer
- Trimesitylsilylium Cation: Verification of a Free Silylium
Cation in Solution by NMR Chemical, Shift Calculations,
E. Kraka, C.P. Sosa, J. Gräfenstein, and D. Cremer,
Chem. Phys. Lett. 279, 9 (1997).
Disclaimer
- Energetics, Kinetics, and Product Distribution of the
Reactions of Ozone with Ethene and, 2,3-Dimethyl-2-butene,
M. Olzmann, E. Kraka, D. Cremer, R. Gutbrod, and S. Andersson,
J. Phys. Chem. A 101, 9421 (1997).
Disclaimer
- Photochemistry of p-Benzoquinone Diazide Carboxylic Acids:
Formation of 2,4- Didehydrophenols,
W. Sander, G. Bucher, H. Wandel, E. Kraka, D. Cremer, and W.S. Sheldrick,
J. Am. Chem. Soc. 119, 10660 (1997).
Disclaimer
Back to Top
- A New Way of Analyzing Vibrational Spectra I. Derivation
of Adiabatic Internal Modes,
Z. Konkoli and D. Cremer,
Int. J. Quant. Chem. 67, 1 (1998).
Disclaimer
- A New Way of Analyzing Vibrational Spectra II. Comparison
of Internal Mode Frequencies,
Z. Konkoli, J. A. Larsson and D. Cremer,
Int. J. Quant. Chem. 67, 11 (1998).
Disclaimer
- A New Way of Analyzing Vibrational Spectra III.
Characterization of Normal Vibrational Modes in Terms of Internal
Vibrational Modes,
Z. Konkoli and D. Cremer,
Int. J. Quant. Chem. 67, 29 (1998).
Disclaimer
- A New Way of Analyzing Vibrational Spectra IV. Application
and Testing of Adiabatic Modes within the Concept of the
Characterization of Normal Modes,
Z. Konkoli, J. A. Larsson and D. Cremer,
Int. J. Quant. Chem. 67, 41 (1998).
Disclaimer
- New Developments in the Analysis of Vibrational Spectra:
On the Use of Adiabatic Internal, Vibrational Modes,
D. Cremer, J. A. Larsson, and E. Kraka,
Theoretical and Computational Chemistry, Volume 5, Theoretical Organic Chemistry, C. Parkanyi, Edt., Elsevier, Amsterdam, 1998, p.259.
Disclaimer
- Møller-Plesset Perturbation Theory.
D. Cremer
in Encyclopedia of Computational Chemistry, P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner, Eds. John Wiley, Chichester, UK, 1998, Vol. 3, p. 1706.
Disclaimer
- Reaction Path Hamiltonian and its Use for Investigating
Reaction Mechanism,
E. Kraka
in Encyclopedia of Computational Chemistry, P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner, Eds. John Wiley, Chichester, UK, 1998, Vol. 4, p.2437.
Disclaimer
- 1,4-Didehydrobenzol,
R. Marquardt, A. Balster, W. Sander, E. Kraka, D. Cremer, J.G. Radziszewski,
Angew. Chem. 110, 1001 (1998).
Disclaimer
English translation: p-Benzyne, Angew. Chem. Int. Ed.37, 955 (1998).
Disclaimer
- Density Functional Theory for Open-Shell Singlet
Biradicals,
J. Gräfenstein, E. Kraka, and D. Cremer,
Chem. Phys. Lett. 288, 593 (1998).
Disclaimer
- Decomposition Modes of Dioxirane, Methyldioxirane, and
Dimethyldioxirane - A CCSD(T), MR-AQCC, and DFT Investigation,
D. Cremer, E. Kraka, and P.G. Szalay,
Chem. Phys. Lett. 292, 97 (1998).
Disclaimer
- alpha,3-Didehydro-5-Methyl-6-Hydroxytoluene - Matrix
Isolation of a Diradical Related to ther Neocarzinostatin Chromophore,
W.Sander, H. Wandel, G. Bucher, J. Gräfenstein, E. Kraka, and D. Cremer,
J. Am. Chem. Soc. 120, 8480 (1998).
Disclaimer
Back to Top
- Theory as a Viable Partner for Experiment - The Quest for
Trivalent Silylium Ions in Solution,
C.-H. Ottosson, E. Kraka, and D. Cremer,
"Theoretical and Computational Chemistry, Volume 6, Pauling's Legacy - Modern Modelling of the Chemical Bonding", Z. Maksic, Edt., Elsevier, Amsterdam, 1999, p. 231.
Disclaimer
- Reactions of Dimethyl Ether with Atomic Oxygen - a Matrix
Isolation and a Quantum Chemical Study,
R. Wrobel, W. Sander, E. Kraka, and D. Cremer,
J. Phys. Chem. A, 103, 3693 (1999).
Disclaimer
- Theoretical Verification and Extension of the McKean
Relationship between Bond Lengths and Stretching Frequencies,
J.A. Larsson and D. Cremer,
J. Mol. Struct. 485, 385 (1999).
Disclaimer