Dieter Cremer

发表

Re‐evaluation of the bond length–bond strength rule: The stronger bond is not always the shorter bond

Elfi Kraka, Dani Setiawan, Dieter Cremer, 2016, J. Comput. Chem..

Diabatic ordering of vibrational normal modes in reaction valley studies

Elfi Kraka, Zoran Konkoli, Dieter Cremer, 1997, J. Comput. Chem..

The para-didehydropyridine, para-didehydropyridinium, and related biradicals - a contribution to the chemistry of enediyne antitumor drugs

Dieter Cremer, Elfi Kraka, 2001, J. Comput. Chem..

Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity

Yunwen Tao, Elfi Kraka, Wenli Zou, 2018, J. Comput. Chem..

α,3-Didehydro-5-methyl-6-hydroxytoluene: Matrix Isolation of a Diradical Related to the Neocarzinostatin Chromophore

Jürgen Gräfenstein, Dieter Cremer, Götz Bucher, 1998 .

Description of chemical reactions in terms of the properties of the electron density

Elfi Kraka, Dieter Cremer, D. Cremer, 1992 .

Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?

Yunwen Tao, Wenli Zou, Dieter Cremer, 2017, Journal of chemical theory and computation.

Nuclear magnetic resonance spin–spin coupling constants from coupled perturbed density functional theory

Jürgen Gräfenstein, Dieter Cremer, Vladimír Sychrovský, 2000 .

Chemical Bonds without Bonding Electron Density — Does the Difference Electron‐Density Analysis Suffice for a Description of the Chemical Bond?

Elfi Kraka, Dieter Cremer, D. Cremer, 1984 .

A new way of analyzing vibrational spectra. I. Derivation of adiabatic internal modes

Zoran Konkoli, Dieter Cremer, D. Cremer, 1998 .

Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

Dieter Cremer, D. Cremer, 2011 .

17O NMR Chemical Shifts of Polyoxides in Gas Phase and in Solution

Jürgen Gauss, Dieter Cremer, Anan Wu, 2003 .

On the diagnostic value of (Ŝ2) in Kohn-Sham density functional theory

Jürgen Gräfenstein, Dieter Cremer, D. Cremer, 2001 .

Electron correlation and the self-interaction error of density functional theory

Elfi Kraka, Dieter Cremer, D. Cremer, 2002 .

Møller–Plesset Perturbation Theory

Dieter Cremer, D. Cremer, 2002 .

Some Thoughts about Bond Energies, Bond Lengths, and Force Constants

Elfi Kraka, Dieter Cremer, Anan Wu, 2000 .

Light noble gas chemistry: structures, stabilities, and bonding of helium, neon, and argon compounds

Wolfram Koch, Gernot Frenking, Dieter Cremer, 1990 .

Some thoughts about the stability and reliability of commonly used exchange–correlation functionals – coverage of dynamic and nondynamic correlation effects

Elfi Kraka, Dieter Cremer, D. Cremer, 2002 .

On the stereochemistry of the aldol-addition

Dieter Cremer, R. W. Hoffmann, Reinhard W. Hoffmann, 1985 .

CCSD(T) Investigation of the Bergman Cyclization of Enediyne. Relative Stability of o-, m-, and p-Didehydrobenzene

Elfi Kraka, Dieter Cremer, D. Cremer, 1994 .

Interaction : A New Type of Nonclassical Hydrogen Bonding

Wenli Zou, Dieter Cremer, Hong Yan, 2016 .

1,4-DIDEHYDROBENZOL

Dieter Cremer, D. Cremer, Ralph Marquardt, 1998 .

A Description of the Chemical Bond in Terms of Local Properties of Electron Density and Energy

Elfi Kraka, Dieter Cremer, D. Cremer, 1984 .

Homotropenylium Cation: Structure, Stability, and Magnetic Properties

Elfi Kraka, Dieter Cremer, D. Cremer, 1991 .

Ab initio calculations of the equilibrium structure of cyclobutane

Dieter Cremer, D. Cremer, 1977 .

Development and application of the analytical energy gradient for the normalized elimination of the small component method.

Wenli Zou, Dieter Cremer, Michael Filatov, 2011, The Journal of chemical physics.

Theoretical verification and extension of the McKean relationship between bond lengths and stretching frequencies

Dieter Cremer, D. Cremer, J. Larsson, 1999 .

Calculation of NMR chemical shifts: the third dimension of quantum chemistry

Elfi Kraka, Dieter Cremer, D. Cremer, 1993 .

Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory

Sason Shaik, Elfi Kraka, Dieter Cremer, 2002 .

The Concept of the Chemical Bond

Dieter Cremer, D. Cremer, Z. Maksić, 1990 .

On the correct usage of the Cremer–Pople puckering parameters as quantitative descriptors of ring shapes – a reply to recent criticism by Petit, Dillen and Geise

Dieter Cremer, D. Cremer, 1984 .

C2 in a Box: Determining Its Intrinsic Bond Strength for the X(1)Σg(+) Ground State.

Wenli Zou, Dieter Cremer, D. Cremer, 2016, Chemistry.

Ortho-, meta-, and para-benzyne. A comparative CCSD (T) investigation

Elfi Kraka, Dieter Cremer, D. Cremer, 1993 .

Sum‐over‐states density functional perturbation theory: Prediction of reliable 13C, 15N, and 17O nuclear magnetic resonance chemical shifts

Dieter Cremer, D. Cremer, Lars Olsson, 1996 .

Representation of the exact relativistic electronic Hamiltonian within the regular approximation

Dieter Cremer, Michael Filatov, D. Cremer, 2003 .

An unconventional scf method for calculations on large molecules

Jürgen Gauss, Dieter Cremer, J. Gauss, 1986 .

A CCSD(T) and DFT investigation of m-benzyne and 4-hydroxy- m-benzyne

Elfi Kraka, Dieter Cremer, Götz Bucher, 1997 .

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Elfi Kraka, Dieter Cremer, Sushilee Ranganathan, 2022 .

Structure determination of chiral sulfoxide in diastereomeric bicalutamide derivatives.

Elfi Kraka, Dieter Cremer, Duane D. Miller, 2009, Chirality.

Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation

Wolfram Koch, Gernot Frenking, Dieter Cremer, 1988 .

What correlation effects are covered by density functional theory?

Elfi Kraka, Jürgen Gräfenstein, Dieter Cremer, 2000 .

Docking, triggering, and biological activity of dynemicin A in DNA: a computational study.

Elfi Kraka, Dieter Cremer, D. Cremer, 2005, Journal of the American Chemical Society.

Classification of Supersecondary Structures in Proteins Using the Automated Protein Structure Analysis Method

Elfi Kraka, Dieter Cremer, Sushilee Ranganathan, 2008, 0811.3464.