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81–100 of 8,784 hits
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Simultaneous presence of two charges or two spins in a linear polyene. Multi-electron populations in octatetraene from a PPP+(quasi-total) C.I. wave function
British Library Online Contents | 1994| -
Dilatation transformation and sum rules for general potentials including self-consistent field potentials
British Library Online Contents | 1994| -
An analytical expression for interatomic surfaces in the theory of atoms in molecules
British Library Online Contents | 1994| -
The activation of the C-H bond in acetylene by second row transition metal atoms
British Library Online Contents | 1994| -
Multiple impacts and energy transfer in a three-body system for noncollinear collisions
National licenceSpringer Verlag | 1993| -
A multi-configuration reference CEPA method based on pair natural orbitals
National licenceSpringer Verlag | 1993| -
MRSDCI studies of low-lying electronic states of the CF 2 + ion
National licenceSpringer Verlag | 1993| -
Theoretical calculations of β-lactam antibiotics
National licencePart 4. AM1, MNDO, and MINDO/3 calculations of hydrolysis of bicyclic system of penicillinsSpringer Verlag | 1993| -
Low-lying triplet electronic states of acetylene:cis 3 B 2 and3 A 2,trans 3 B u and3 A u
National licenceSpringer Verlag | 1993| -
Energy analysis on small to medium sized H-bonded complexes
National licenceSpringer Verlag | 1993| -
Basis-independent potential energy curves for the neutral diatomics of Li, Na and K evaluated by means of Hartree-Fock and different density functional potentials
National licenceSpringer Verlag | 1993| -
A parallel implementation of the COLUMBUS multireference configuration interaction program
National licenceSpringer Verlag | 1993| -
Harnessing the killer micros: Applications from LLNL's massively parallel computing initiative
National licenceSpringer Verlag | 1993| -
Multiple impacts and energy transfer in a three-body system for noncollinear collisions
British Library Online Contents | 1993| -
Convergence property of multireference many-body perturbation theory analyzed by the use of a norm of effective Hamiltonian
British Library Online Contents | 1993| -
The question of the completeness of the natural orbitals with nonzero occupation numbers for atoms and molecules
British Library Online Contents | 1993| -
Optimal single-zeta description for the atoms Al through Xe
British Library Online Contents | 1993| -
A statistical treatment of large configuration interaction eigenvectors. Tests on model Hamiltonians and on classical MO-Cl calculations
British Library Online Contents | 1993| -
Maximum bond order hybrid orbitals. II. Correlativity with C-H, and C-C spin-coupling constants
British Library Online Contents | 1993| -
A simple treatment to design NBMO degenerate systems in alternant and non-alternant hydrocarbons
National licenceSpringer Verlag | 1992|
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