Nonadiabatic molecular dynamics.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 299, doi. 10.1002/qua.560400830
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- Article
Works matching IS 00207608 AND DT 1991 AND VI 40
Results: 162
1
2
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. fmi, doi. 10.1002/qua.560400801
- Publication type:
- Article
3
Variational calculations on ammonia using two symmetrical normal modes.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 441, doi. 10.1002/qua.560400841
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- Article
4
Bounds to the energy of quantum-mechanical models from variational functionals.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 95, doi. 10.1002/qua.560400812
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- Article
5
The charge distribution and the electric field gradient at the nuclei of two-coordinated N atoms.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 587, doi. 10.1002/qua.560400852
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- Article
6
Algebrants in many electron quantum mechanics. II. New computational algorithms.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 225, doi. 10.1002/qua.560400823
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- Article
7
Intermolecular dynamics for weakly bound donor-acceptor complexes.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 347, doi. 10.1002/qua.560400834
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- Publication type:
- Article
8
William Nunn Lipscomb, Jr. Curriculum Vitae.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. xxix, doi. 10.1002/qua.560400805
- Publication type:
- Article
9
1,5-C<sub>2</sub>B<sub>3</sub>H<sub>5</sub> and C<sub>5</sub>H<sub>8</sub>, 1,5-C<sub>2</sub>B<sub>3</sub>H<sub>3</sub> and C<sub>5</sub>H<sub>6</sub>: Carborane-hydrocarbon structural analogs with unusual three-center bonds.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 489, doi. 10.1002/qua.560400845
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- Article
10
Kinetic balance in contracted basis sets for relativistic calculations.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 131, doi. 10.1002/qua.560400816
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- Article
11
Theoretical properties of a 3-layer film of LiBeH<sub>3</sub>.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 629, doi. 10.1002/qua.560400856
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- Article
12
Application of local-density functional theory to molecules containing a hypervalent bond.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 269, doi. 10.1002/qua.560400827
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- Article
13
Atoms and ions in intense magnetic and electric fields.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 401, doi. 10.1002/qua.560400838
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- Article
14
Analysis of coupled cluster and quadratic configuration interaction theory in terms of sixth-order perturbation theory.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 43, doi. 10.1002/qua.560400809
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- Publication type:
- Article
15
Calculations on the electronic structure and spectroscopy of C<sub>60</sub> and C<sub>70</sub> cage structures.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 557, doi. 10.1002/qua.560400849
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- Publication type:
- Article
16
Hund's second rule and the electronic structure of transition-metal oxides.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 431, doi. 10.1002/qua.560400840
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- Article
17
Maximum similarity orbitals for analysis of the electronic excited states.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 81, doi. 10.1002/qua.560400811
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- Publication type:
- Article
18
A theoretical study of the photochemistry of methylcopper hydride: II. Formation and stability of the HCuCH<sub>3</sub> intermediate complex.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 577, doi. 10.1002/qua.560400851
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- Article
19
Symbolic computation in physics and chemistry: Applications of the inner projection technique and of a new summation method for divergent series.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 209, doi. 10.1002/qua.560400822
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- Article
20
Shape analysis along reaction paths of ring opening reactions.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 335, doi. 10.1002/qua.560400833
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- Publication type:
- Article
21
1991 Sanibel symposia list of participants.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. xiii, doi. 10.1002/qua.560400804
- Publication type:
- Article
22
Photoelectron spectra of halogenofurans.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 479, doi. 10.1002/qua.560400844
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- Article
23
Relativistically parameterized extended Hückel calculations. 13. Energy bands for uranium compounds UB<sub>2</sub>, UB<sub>4</sub>, UC, UBC, and UPt<sub>3</sub>.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 121, doi. 10.1002/qua.560400815
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- Article
24
The Ab-Initio hybrid crystal orbital/molecular cluster approach to study the electronic structure of molecular crystals and reactions in the solid environment.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 619, doi. 10.1002/qua.560400855
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- Publication type:
- Article
25
Calculation of the total atomic binding energy with recently proposed kinetic-, exchange-, and correlation-energy functionals.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 261, doi. 10.1002/qua.560400826
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- Publication type:
- Article
26
Time-Resolved magnetic field effects in the recombination products of geminate triplet pairs for electron phototransfer reactions.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 387, doi. 10.1002/qua.560400837
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- Publication type:
- Article
27
Renormalized ground states in electron propagator theory.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 35, doi. 10.1002/qua.560400808
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- Publication type:
- Article
28
An INDO/ S- CI treatment including spin-orbit interaction based on Rumer spin functions. Application to the hydrated cerium ion.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 545, doi. 10.1002/qua.560400848
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- Publication type:
- Article
29
Perturbation theory of intermolecular interactions: Are second-order Rayleigh-Schrödinger energies meaningful?
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 165, doi. 10.1002/qua.560400819
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- Publication type:
- Article
30
Nonadiabatic calculations for tdμ relevant for muon catalyzed fusion.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 671, doi. 10.1002/qua.560400859
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- Publication type:
- Article
31
Optimized second-order correlation orbital manifold for single excitations in the coupled-cluster method.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 71, doi. 10.1002/qua.560400810
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- Publication type:
- Article
32
Electron-Atom interaction potential by DCS minimization.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 569, doi. 10.1002/qua.560400850
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- Publication type:
- Article
33
An examination of the effects of basis set and charge transfer in hydrogen-bonded dimers with a constrained Hartree-Fock method.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 193, doi. 10.1002/qua.560400821
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- Publication type:
- Article
34
Electrophilic substitution in the benzofuran series: A theoretical (AM1) study.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 325, doi. 10.1002/qua.560400832
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- Article
35
Introduction.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. xi, doi. 10.1002/qua.560400803
- Publication type:
- Article
36
Comparative Ab Initio study of electronic and ionic properties of lithium nitride (Li<sub>3</sub>N), lithium phosphide (Li<sub>3</sub>P), and lithium arsenide (Li<sub>3</sub>As).
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 461, doi. 10.1002/qua.560400843
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- Article
37
Effects of basis set contraction on relativistic and Breit interaction energies.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 113, doi. 10.1002/qua.560400814
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- Publication type:
- Article
38
An Ab Initio computational scheme for polymeric chains with fully converged coulomb and exchange lattice sums.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 603, doi. 10.1002/qua.560400854
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- Article
39
Calculation of molecular geometries and energies by a local density functional approach.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 249, doi. 10.1002/qua.560400825
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- Article
40
On molecules and ions in strong magnetic fields.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 371, doi. 10.1002/qua.560400836
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- Publication type:
- Article
41
On the solution of coupled-cluster equations in the fully correlated limit of cyclic polyene model.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 9, doi. 10.1002/qua.560400807
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- Publication type:
- Article
42
Solvation effects on the structure and reactivity of clusters.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 527, doi. 10.1002/qua.560400847
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- Publication type:
- Article
43
Ladder operators for central potential wave functions from the algebraic representation of orthogonal polynomials.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 155, doi. 10.1002/qua.560400818
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- Publication type:
- Article
44
Theoretical study on Al multiple substitutions in the MFI zeolite.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 659, doi. 10.1002/qua.560400858
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- Publication type:
- Article
45
Density-functional theory of the superconducting state.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 289, doi. 10.1002/qua.560400829
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- Publication type:
- Article
46
Electron transfer in macromolecules: Green's function and diagrammatic techniques (continued fraction representation).
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 183, doi. 10.1002/qua.560400820
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- Publication type:
- Article
47
Computation of scanning tunneling microscope images.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 687, doi. 10.1002/qua.560400860
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- Publication type:
- Article
48
Path integral approach to chemical dynamics: A test case of H + O<sub>2</sub> ↔ OH + O reaction.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 311, doi. 10.1002/qua.560400831
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- Publication type:
- Article
49
International journal of quantum chemistry-a journal devoted to quantum theory and computations in chemistry, condensed matter physics, and biology. Editorial-program and policies.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. ix, doi. 10.1002/qua.560400802
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- Publication type:
- Article
50
Theoretical and experimental study on small molecular ions. I. Ab Initio calculations on CSe, CSe<sup>+</sup>, and HCSe<sup>+</sup> species.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, p. 451, doi. 10.1002/qua.560400842
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- Publication type:
- Article