| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio kinetic prediction of branching rate constants for reactions of H atoms with CH3O and CH2OH
|
Xu, Kun
|
|
2007
|
|
19-22 |
p. 2763-2776
|
artikel
|
| 2 |
Ab initio quantum mechanical investigation of the reaction mechanisms for the formation of [image omitted] from o-, m-, and p-chlorotoluene radical cations
|
Kim, Seung-Joon
|
|
2007
|
|
19-22 |
p. 2541-2549
|
artikel
|
| 3 |
Ab initio rovibrational spectra of [image omitted], BeHD2+ and [image omitted]
|
Page, Alister J.
|
|
2007
|
|
19-22 |
p. 2527-2539
|
artikel
|
| 4 |
A CAS-DFT study of fundamental degenerate and nearly degenerate systems
|
Ukai, Takeshi
|
|
2007
|
|
19-22 |
p. 2667-2679
|
artikel
|
| 5 |
Analytical nuclear gradients for the MP2-R12 method
|
Kordel, E.
|
|
2007
|
|
19-22 |
p. 2565-2576
|
artikel
|
| 6 |
Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions
|
Neese, Frank
|
|
2007
|
|
19-22 |
p. 2507-2514
|
artikel
|
| 7 |
Analytic evaluation of Raman intensities in coupled-cluster theory
|
O'Neill, Darragh P.
|
|
2007
|
|
19-22 |
p. 2447-2453
|
artikel
|
| 8 |
Analytic gradients for the multicentred integrated QM:QM method for weakly bound clusters: efficient and accurate 2-body:many-body geometry optimizations
|
Elsohly, Adel M.
|
|
2007
|
|
19-22 |
p. 2777-2782
|
artikel
|
| 9 |
A new perspective on chemical and physical processes: the reaction force
|
Toro-Labbe, A.
|
|
2007
|
|
19-22 |
p. 2619-2625
|
artikel
|
| 10 |
Anharmonic force fields of bromofluoromethane
|
Gambi, Alberto
|
|
2007
|
|
19-22 |
p. 2829-2837
|
artikel
|
| 11 |
Applications of analytic and geometry concepts of the theory of Calculus of Variations to the Intrinsic Reaction Coordinate model
|
Aguilar-Mogas, A.
|
|
2007
|
|
19-22 |
p. 2475-2492
|
artikel
|
| 12 |
Binuclear manganese(II) complexes in biological systems
|
Liu, S. B.
|
|
2007
|
|
19-22 |
p. 2893-2898
|
artikel
|
| 13 |
Calculated stretching overtone levels and Darling-Dennison resonances in water: a triumph of simple theoretical approaches
|
Matthews, Devin A.
|
|
2007
|
|
19-22 |
p. 2659-2666
|
artikel
|
| 14 |
Comparison of models with distributed polarizable sites for describing water clusters
|
Defusco, Albert
|
|
2007
|
|
19-22 |
p. 2681-2696
|
artikel
|
| 15 |
Correlation energies for small magnesium clusters in comparison with bulk magnesium
|
Voloshina, E.
|
|
2007
|
|
19-22 |
p. 2849-2855
|
artikel
|
| 16 |
Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods
|
Epifanovsky, Evgeny
|
|
2007
|
|
19-22 |
p. 2515-2525
|
artikel
|
| 17 |
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
|
Majumdar, D.
|
|
2007
|
|
19-22 |
p. 2551-2564
|
artikel
|
| 18 |
Dual-basis self-consistent field methods: 6-31G* calculations with a minimal 6-4G primary basis
|
Steele, Ryan P.
|
|
2007
|
|
19-22 |
p. 2455-2473
|
artikel
|
| 19 |
Empirical valence bond models for reactive potential energy surfaces. II. Intramolecular proton transfer in pyridone and the Claisen reaction of allyl vinyl ether
|
Sonnenberg, Jason L.
|
|
2007
|
|
19-22 |
p. 2719-2729
|
artikel
|
| 20 |
Force calculation of polyatomic molecules in quantum Monte Carlo using Pulay's corrections
|
Lee, Myung Won
|
|
2007
|
|
19-22 |
p. 2493-2497
|
artikel
|
| 21 |
Harmonic vibrational frequency scaling factors for the new NDDO Hamiltonians: RM1 and PM6
|
Fekete, Z. A.
|
|
2007
|
|
19-22 |
p. 2597-2605
|
artikel
|
| 22 |
High-order entropy measures and spin-free quantum entanglement for molecular problems
|
Luzanov, A. V.
|
|
2007
|
|
19-22 |
p. 2879-2891
|
artikel
|
| 23 |
Hydrogen detachment of the hexahydrated hydroiodic acid upon attaching an excess electron
|
Lee, Han Myoung
|
|
2007
|
|
19-22 |
p. 2577-2581
|
artikel
|
| 24 |
Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides
|
Gaigeot, Marie-Pierre
|
|
2007
|
|
19-22 |
p. 2857-2878
|
artikel
|
| 25 |
Isotope effect in dihydrogen-bonded systems: application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory
|
Nakai, Hiromi
|
|
2007
|
|
19-22 |
p. 2649-2657
|
artikel
|
| 26 |
Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?
|
Akama, Tomoko
|
|
2007
|
|
19-22 |
p. 2799-2804
|
artikel
|
| 27 |
Local correlation methods with a natural localized molecular orbital basis
|
Mata, Ricardo A.
|
|
2007
|
|
19-22 |
p. 2753-2761
|
artikel
|
| 28 |
No title
|
|
|
2007
|
|
19-22 |
p. 2437
|
artikel
|
| 29 |
On the construction of hybrid potential energy functions for the treatment of local anharmonicity in molecular vibrations
|
Schmidt, P. P.
|
|
2007
|
|
19-22 |
p. 2805-2817
|
artikel
|
| 30 |
Peter Pulay, man and scientist
|
|
|
2007
|
|
19-22 |
p. 2439-2445
|
artikel
|
| 31 |
Phonon-assisted transport of a reactive atom in the lattice of a solid metal catalyst
|
Baird, James K.
|
|
2007
|
|
19-22 |
p. 2783-2791
|
artikel
|
| 32 |
Role of rotational entropy in benzyl isocyanide isomerization
|
Jechow, Jason
|
|
2007
|
|
19-22 |
p. 2919-2926
|
artikel
|
| 33 |
Second-order generalized Van Vleck perturbation theory calculations of potential energy curves for the dissociation of the C-H bond in methane
|
Azenkeng, Alexander
|
|
2007
|
|
19-22 |
p. 2819-2827
|
artikel
|
| 34 |
Some comments on the DIIS method
|
Shepard, Ron
|
|
2007
|
|
19-22 |
p. 2839-2848
|
artikel
|
| 35 |
Structure and binding energies of the porphine dimer
|
Muck-lichtenfeld, Christian
|
|
2007
|
|
19-22 |
p. 2793-2798
|
artikel
|
| 36 |
The analytical gradient of dual-basis resolution-of-the-identity second-order Møller-Plesset perturbation theory
|
Distasio, Robert A.
|
|
2007
|
|
19-22 |
p. 2731-2742
|
artikel
|
| 37 |
The behaviour of density functionals with respect to basis set. V. Recontraction of correlation consistent basis sets
|
Prascher, Brian P.
|
|
2007
|
|
19-22 |
p. 2899-2917
|
artikel
|
| 38 |
The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set
|
Kadantsev, Eugene S.
|
|
2007
|
|
19-22 |
p. 2583-2596
|
artikel
|
| 39 |
The lowest triplet electronic states of polyacenes and perfluoropolyacenes
|
Zhang, Xiuhui
|
|
2007
|
|
19-22 |
p. 2743-2752
|
artikel
|
| 40 |
The mechanism of a barrierless reaction: hidden transition state and hidden intermediates in the reaction of methylene with ethene
|
Joo, Hyun
|
|
2007
|
|
19-22 |
p. 2697-2717
|
artikel
|
| 41 |
The problematic case of (S)-methylthiirane: electronic circular dichroism spectra and optical rotatory dispersion
|
Crawford, T. Daniel
|
|
2007
|
|
19-22 |
p. 2607-2617
|
artikel
|
| 42 |
Which masses are vibrating or rotating in a molecule?
|
Kutzelnigg, Werner
|
|
2007
|
|
19-22 |
p. 2627-2647
|
artikel
|
| 43 |
W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct?
|
Karton, Amir
|
|
2007
|
|
19-22 |
p. 2499-2505
|
artikel
|
Tijdschrift beschrijving