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Résultats 51-60 de 76
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The Si–H stretching–bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces
Journal of Chemical Physics, American Institute of Physics, 15-07-2001, 115; 3, 1378-1391Compte-rendu et recension critique d'ouvrage -
Multiconfiguration time-dependent Hartree and classical dynamics studies of the photodissociation of HF and HCl molecules adsorbed on ice: Extension to three dimensions
Journal of Chemical Physics, American Institute of Physics, 2009, 131; 19, 194303Compte-rendu et recension critique d'ouvrage -
On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating $f^0$ actinide species.
Journal of Chemical Physics, American Institute of Physics, 04-08-2009, 131, 054107Compte-rendu et recension critique d'ouvrage -
Torsion-rotation-vibration effects in the ground and first excited states of methacrolein, a major atmospheric oxidation product of isoprene
Journal of Chemical Physics, American Institute of Physics, 14-01-2016, 144; 2, 024303Compte-rendu et recension critique d'ouvrage -
Time evolution of natural orbitals in ab initio molecular dynamics
Journal of Chemical Physics, American Institute of Physics, 2024, 160; 7Compte-rendu et recension critique d'ouvragetexte intégral -
Investigation of the dynamics of two coupled oscillators with mixed quantum-classical methods
Journal of Chemical Physics, American Institute of Physics, 11-05-2006, 124, 184105Compte-rendu et recension critique d'ouvrage -
Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F<sup>-</sup>, Cl<sup>-</sup>, and Br<sup>-</sup>.
Journal of Chemical Physics, American Institute of Physics, 24-01-2012, 136, 044509Compte-rendu et recension critique d'ouvrage -
Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems
Journal of Chemical Physics, American Institute of Physics, 18-09-2013, 139, 114502Compte-rendu et recension critique d'ouvrage -
Protein - ligand interactions from a quantum fragmentation perspective : the case of the SARS-CoV-2 main protease interacting with α−ketoamide inhibitors
Journal of Chemical Physics, American Institute of Physics, 07-06-2023, 158; 21, 214121Compte-rendu et recension critique d'ouvragetexte intégral -
The H + CO ⇌ HCO reaction studied by ab initio benchmark calculations.
Journal of Chemical Physics, American Institute of Physics, 28-10-2013, 139; 16, 164310Compte-rendu et recension critique d'ouvrage