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The bonding in second row transition metal dihydrides, difluorides and dichlorides
British Library Online Contents | 1994| -
The polarisability of Hg and the ground-state interaction potential of Hg~2
British Library Online Contents | 1994| -
Theoretical determination of molecular structure. Conformation of some benzo[10]-annulenes and [10]-annulene
National licenceSpringer Verlag | 1993| -
Effective potentials for spectator groups in molecular systems I. Potential curves and binding energies
National licenceSpringer Verlag | 1993| -
Theoretical rotational-vibrational spectra of theX 3 B 1,a 1 A 1 andb 1 B 1 states of NH 2 +
National licenceSpringer Verlag | 1993| -
On the development of exponential ansatze for quantum dynamics in finite dimensional vector spaces
National licenceSpringer Verlag | 1993| -
Theoretical study of Mills-Nixon effect in naphthocyclobutenes and -cyclobutadienes
National licenceSpringer Verlag | 1993| -
Equivariant Morse theory of theN-body problem: Application to potential surfaces in chemistry
National licenceSpringer Verlag | 1993| -
Dynamics of the H + LH′ reaction Cl + HBr → HCl + Br. TST-CEQ and VTST calculations
National licenceSpringer Verlag | 1993| -
Desolvation effects on the dissociation energy of diatomic molecules:Ab initio study of the dissociation of Li-F in polar media
National licenceSpringer Verlag | 1993| -
Efficient use of Jacobi rotations for orbital optimization and localization
National licenceSpringer Verlag | 1993| -
Optimization of both resonance structures of the glyoxal radical cation by means of the Valence Bond Self-Consistent Field method
National licenceSpringer Verlag | 1993| -
Theoretical studies of [n]paracyclophanes and their valence isomers
National licenceII. Study of the reactions of benzene, [6]- and [7]paracyclophanes to their Dewar benzene and prismane isomers in the ground stateSpringer Verlag | 1993| -
A Monte Carlo simulation study of the aqueous hydration of d(CGCGCG) in Z form
National licenceSpringer Verlag | 1993| -
Effective potentials for spectator groups in molecular systems. I. Potential curves and binding energies
British Library Online Contents | 1993| -
Even-tempered Roothaan-Hartree-Fock wave functions for the third- and fourth-row atoms
British Library Online Contents | 1993| -
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
British Library Online Contents | 1993| -
MRSDCI studies of low-lying electronic states of the CF^+~2 ion
British Library Online Contents | 1993| -
On the uncorrelated reference for calculation of properties
British Library Online Contents | 1993| -
Unitary group approach to reduced density matrices. II. One-electron charge and spin density algebra
British Library Online Contents | 1993| -
A nonlinear Hamiltonian describing the rovibrational states of diatomic molecules
British Library Online Contents | 1993| -
Harnessing the killer micros: Applications from LLNL's massively parallel computing initiative
British Library Online Contents | 1993| -
Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
National licenceVI. Fifth-row atoms: Pb through AtSpringer Verlag | 1992| -
Adiabatic corrections for thei 3Π g state of the hydrogen molecule
National licenceSpringer Verlag | 1992| -
Localized molecular orbitals in CI calculations of organic molecules
National licenceSpringer Verlag | 1992| -
Exploiting regularity in systematic sequences of wavefunctions which approach the full CI limit
National licenceSpringer Verlag | 1992| -
Static dipole polarizabilities of open-shell negative ions
National licenceSpringer Verlag | 1992| -
Theoretical calculations of95Mo-NMR chemical shifts for compounds [MoO4−n S n ]2−
National licenceSpringer Verlag | 1992| -
A molecular theory of inhomogeneous broadening, including the correlation between different transitions, in liquids and glasses
National licenceSpringer Verlag | 1992| -
Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results
National licenceSpringer Verlag | 1992| -
A mathematical model of the logical structure of chemistry. A bridge between theoretical and experimental chemistry and a general tool for computer-assisted molecular design
National licenceII. Conformational and reaction changesSpringer Verlag | 1991| -
On a resonance energy model based on expansion in terms of acyclic moments: Exact results
National licenceSpringer Verlag | 1991| -
Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
National licenceII. Second-row atoms: Si through ClSpringer Verlag | 1991| -
Computation of electronic transition moments: the length versus the velocity representation
National licenceSpringer Verlag | 1991| -
Utilization of ‘pseudo-lattice symmetry’ in cluster calculations
National licenceSpringer Verlag | 1991| -
Generators of the character tables of generalized wreath product groups
National licenceSpringer Verlag | 1990| -
Decomposition of the interaction energy between metal cations and water or ammonia with inclusion of counterpoise corrections to the interaction energy terms
National licenceSpringer Verlag | 1989| -
Ab initio studies of nuclear quadrupole couplings in N2H2 and NH3 molecules
National licenceSpringer Verlag | 1989| -
Intraframework potential energy function of zeolites
National licenceMolecular mechanical studies of the structure determination of CsxNa, 12−x-A type zeolite and the transmission of H2 moleculesSpringer Verlag | 1989|
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