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Computational characterization of the role of the base in the Suzuki-Miyaura cross-coupling reaction
(Amer Chemical SocWashingtonEUA, 2005)
APPLICATION OF AN OPTIMIZATION TECHNIQUE TO THE DISCRETIZED VERSION OF THE GRIFFIN-HILL-WHEELER-HARTREE-FOCK EQUATIONS
(John Wiley & Sons IncNew York, 1992)
A universal basis set to be used along with pseudopotentials
(Elsevier Science BvAmsterdamHolanda, 1997)
ABINITIO MOLECULAR-ORBITAL CALCULATIONS OF THE POLAR TENSORS AND VIBRATIONAL INTENSITIES OF HC3N
(Elsevier Science BvAmsterdamHolanda, 1988)
Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact
(IOP Publishing, 2015-08)
We theoretically study the single ionization of liquid water by energetic electrons through one active-electron first-order model. We analyze the angular ejected electron spectra corresponding to the most external orbitals ...
Comparative parametric method 5 (PM5) study of trans-stilbene
(Elsevier Science BvAmsterdamHolanda, 2004)
SERS, Molecular Dynamics and Molecular Orbital Studies of the MRKDV Peptide on Silver and Membrane Surfaces
(AMER CHEMICAL SOC, 2011-03-17)
The MRKDV peptide, structurally associated
9 with an immunomodulatory protein, was studied using surface
10 enhanced Raman scattering (SERS), molecular dynamics (MD)
11 simulations, and quantum chemical calculations. ...
SPIN-ORBIT EFFECTS METAL-METAL-MULTIPLE BONDED M2X2 HALIDE COMPLEXES
(Sociedad Chilena de Química, 2004)
Closed-orbit dependence on the field direction in the anisotropic diamagnetic Kepler problem
(2014-04-23)
The classical orbits of an electron with anisotropic mass interacting with a Coulomb center in the presence of a magnetic field are investigated. It is shown that the shape and duration of the closed orbits depend on the ...
Synthesis, spectroscopic characterization and molecular modeling of a tetranuclear platinum(II) complex with thiazolidine-4-carboxylic acid
(Elsevier Science BvAmsterdamHolanda, 2012)