Sfoglia per Autore
Extension of the SCF-MI Method to the Case of K Fragments one of which is an Open-Shell System.Advances in Quantum Chemistry Volume 31
1998-01-01 E., Gianinetti; I., Vandoni; Famulari, Antonino; M., Raimondi
New basis set superposition error free ab initio MO-VB interaction potential: Molecular-dynamics simulation of water at critical and supercritical conditions
1998-01-01 Famulari, Antonino; Roberto, Specchio; Maurizio, Sironi; Mario, Raimondi
Hartree–Fock limit properties of the water dimer in absence of BSSE
1998-01-01 Famulari, Antonino; M., Raimondi; M., Sironi; E., Gianinetti
Ab initio MO–VB study of water dimer
1998-01-01 Famulari, Antonino; M., Raimondi; M., Sironi; E., Gianinetti
Vibrational Heating Efficiency of LiH Molecules in Collision with He Atoms†
1998-01-01 E., Bodo; S., Kumar; F. A., Gianturco; Famulari, Antonino; M., Raimondi; M., Sironi
Interaction anisotropy and quantum dynamics for vibrationally inelastic collisions of LiH(1Σ) with He(1S)
1998-01-01 E., Bodo; E., Buonomo; F. A., Gianturco; S., Kumar; Famulari, Antonino; M., Raimondi; M., Sironi
Implementation of gradient‐optimization algorithms and force constant computations in BSSE‐free direct and conventional SCF approaches
1998-01-01 Famulari, Antonino; E., Gianinetti; M., Raimondi; M., Sironi
Modification of Guest and Saunders open shell SCF equations to exclude BSSE from molecular interaction calculations
1998-01-01 Famulari, Antonino; E., Gianinetti; M., Raimondi; M., Sironi; I., Vandoni
A spin‐coupled investigation of the electrophilic addition of hydrochloric acid to ethylene
1999-01-01 T., Thorsteinsson; Famulari, Antonino; M., Raimondi
Cis-[Pt(NH3)2]2+ Coordination to the N7 and O6 Sites of a Guanine-Cytosine Pair: disruption of the Watson-Crick H-bonding pattern
1999-01-01 A., Pelmenshchikov; I. L., Zilberberg; J., Leszczynski; Famulari, Antonino; M., Sironi; M., Raimondi
Modification of Roothaan Equations for the Ab-Initio Calculation of Interactions in Large Molecular Systems in the Absence of Basis Set Superposition Error
1999-01-01 M., Raimondi; Famulari, Antonino; E., Gianinetti; M., Sironi; F., Moroni
Spin-coupled study of hydrogen-bonded systems: The nucleic acid pairs
1999-01-01 Raimondi, M; Famulari, Antonino; Gianinetti, E.
A new variational coupled-electron pair approach to the intermolecular interaction calculation in the framework of the valence bond theory: The case of the water dimer system
1999-01-01 R., Specchio; Famulari, Antonino; M., Sironi; M., Raimondi
New ab initio VB interaction potential for molecular dynamics simulation of liquid waterAdvances in Quantum Chemistry Volume 32
1999-01-01 M., Raimondi; Famulari, Antonino; E., Gianinetti; M., Sironi; R., Specchio; I., Vandoni
Applications of a variational coupled-electron pair approach to the calculation of intermolecular interaction in the framework of the VB theory: Study of the van der Waals complex He-CH4 Source: JOURNAL OF CHEMICAL PHYSICS Volume: 113 Issue: 16 Pages: 6724-6735 Published: OCT 22 2000 Times Cited: 10
2000-01-01 Roberto, Specchio; Famulari, Antonino; Rocco, Martinazzo; Mario, Raimondi
The transferability of extremely localized molecular orbitals
2000-01-01 Maurizio, Sironi; Famulari, Antonino; Mario, Raimondi; Simone, Chiesa
An orthogonal approach to determine extremely localised molecular orbitals
2000-01-01 Maurizio, Sironi; Famulari, Antonino
Spatial energetics of protonated LiH: lower-lying potential energy surfaces from valence bond calculations” J. Phys. Chem. A 102(47), 9390-9398 (2000) (U
2000-01-01 E., Bodo; F. A., Gianturco; R., Martinazzo; A., Forni; Famulari, Antonino; M., Raimondi
Interaction of Ia and IIa group cations with the guanine site in cytosine-guanine nucleic acid base pair: an ab initio Hartree Fock study in the absence of basis set superposition error
2000-01-01 Famulari, Antonino; F., Moroni; M., Sironi; M., Raimondi
Interaction Energy and Density in the Water Dimer. A Quantum Theory of Atoms in Molecules Insight on the Effect of Basis Set Superposition Error Removal in Electron, spin and momentum densities and chemical reactivity
2000-01-01 Carlo, Gatti; Famulari, Antonino
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