Works in Molecular Physics, 2007, Vol 105, Issue 19-22
Results: 43
Force calculation of polyatomic molecules in quantum Monte Carlo using Pulay's corrections.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2493, doi. 10.1080/00268970701537947
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A CAS-DFT study of fundamental degenerate and nearly degenerate systems.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2667, doi. 10.1080/00268970701618440
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Analytical nuclear gradients for the MP2-R12 method.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2565, doi. 10.1080/00268970701594013
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Harmonic vibrational frequency scaling factors for the new NDDO Hamiltonians: RM1 and PM6.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2597, doi. 10.1080/00268970701598089
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Which masses are vibrating or rotating in a molecule?
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2627, doi. 10.1080/00268970701604671
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Applications of analytic and geometry concepts of the theory of Calculus of Variations to the Intrinsic Reaction Coordinate model.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2475, doi. 10.1080/00268970701519762
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Isotope effect in dihydrogen-bonded systems: application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2649, doi. 10.1080/00268970701618416
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W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct?
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2499, doi. 10.1080/00268970701543572
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Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2507, doi. 10.1080/00268970701549389
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Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2515, doi. 10.1080/00268970701549397
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Ab initio rovibrational spectra of [image omitted], BeHD2+ and [image omitted].
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2527, doi. 10.1080/00268970701551872
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Ab initio quantum mechanical investigation of the reaction mechanisms for the formation of [image omitted] from o-, m-, and p-chlorotoluene radical cations.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2541, doi. 10.1080/00268970701556749
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Do the low-energy conformers of nerve agents (NAs) really have cholinesterase inhibition properties? Investigations of the low-energy conformers of acetylcholine and the two NAs sarin and soman.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2551, doi. 10.1080/00268970701570161
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Calculated stretching overtone levels and Darling-Dennison resonances in water: a triumph of simple theoretical approaches.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2659, doi. 10.1080/00268970701618424
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Hydrogen detachment of the hexahydrated hydroiodic acid upon attaching an excess electron.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2577, doi. 10.1080/00268970701594021
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The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2583, doi. 10.1080/00268970701598063
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A new perspective on chemical and physical processes: the reaction force.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2619, doi. 10.1080/00268970701604663
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The problematic case of (S)-methylthiirane: electronic circular dichroism spectra and optical rotatory dispersion.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2607, doi. 10.1080/00268970701598097
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Pictures.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2437, doi. 10.1080/00268970701818073
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- Article
Comparison of models with distributed polarizable sites for describing water clusters.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2681, doi. 10.1080/00268970701620669
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The mechanism of a barrierless reaction: hidden transition state and hidden intermediates in the reaction of methylene with ethene.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2697, doi. 10.1080/00268970701620677
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Empirical valence bond models for reactive potential energy surfaces. II. Intramolecular proton transfer in pyridone and the Claisen reaction of allyl vinyl ether.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2719, doi. 10.1080/00268970701622277
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The analytical gradient of dual-basis resolution-of-the-identity second-order Møller-Plesset perturbation theory.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2731, doi. 10.1080/00268970701624687
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The lowest triplet electronic states of polyacenes and perfluoropolyacenes.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2743, doi. 10.1080/00268970701624695
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Local correlation methods with a natural localized molecular orbital basis.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2753, doi. 10.1080/00268970701628209
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Ab initio kinetic prediction of branching rate constants for reactions of H atoms with CH3O and CH2OH.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2763, doi. 10.1080/00268970701630924
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Analytic gradients for the multicentred integrated QM:QM method for weakly bound clusters: efficient and accurate 2-body:many-body geometry optimizations.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2777, doi. 10.1080/00268970701633126
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Phonon-assisted transport of a reactive atom in the lattice of a solid metal catalyst.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2783, doi. 10.1080/00268970701635246
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Structure and binding energies of the porphine dimer.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2793, doi. 10.1080/00268970701635543
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Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2799, doi. 10.1080/00268970701642267
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On the construction of hybrid potential energy functions for the treatment of local anharmonicity in molecular vibrations.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2805, doi. 10.1080/00268970701647969
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Péter Pulay, man and scientist.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2439, doi. 10.1080/00268970701584089
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- Article
The behaviour of density functionals with respect to basis set. V. Recontraction of correlation consistent basis sets.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2899, doi. 10.1080/00268970701749278
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Analytic evaluation of Raman intensities in coupled-cluster theory.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2447, doi. 10.1080/00268970701516412
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Anharmonic force fields of bromofluoromethane.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2829, doi. 10.1080/00268970701684590
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Role of rotational entropy in benzyl isocyanide isomerization.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2919, doi. 10.1080/00268970701797418
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Second-order generalized Van Vleck perturbation theory calculations of potential energy curves for the dissociation of the C-H bond in methane.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2819, doi. 10.1080/00268970701651698
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Some comments on the DIIS method.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2839, doi. 10.1080/00268970701691611
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Correlation energies for small magnesium clusters in comparison with bulk magnesium.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2849, doi. 10.1080/00268970701704794
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Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2857, doi. 10.1080/00268970701724974
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Binuclear manganese(II) complexes in biological systems.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2893, doi. 10.1080/00268970701747199
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High-order entropy measures and spin-free quantum entanglement for molecular problems.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2879, doi. 10.1080/00268970701725039
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Dual-basis self-consistent field methods: 6-31G* calculations with a minimal 6-4G primary basis.
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- Molecular Physics, 2007, v. 105, n. 19-22, p. 2455, doi. 10.1080/00268970701519754
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