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Mostrati risultati da 1 a 20 di 154
Titolo Data di pubblicazione Autore(i) File
Vibrational Heating Efficiency of LiH Molecules in Collision with He Atoms† 1-gen-1998 FAMULARI, ANTONINO +
Ab initio MO–VB study of water dimer 1-gen-1998 FAMULARI, ANTONINO +
New basis set superposition error free ab initio MO-VB interaction potential: Molecular-dynamics simulation of water at critical and supercritical conditions 1-gen-1998 FAMULARI, ANTONINO +
Interaction anisotropy and quantum dynamics for vibrationally inelastic collisions of LiH(1Σ) with He(1S) 1-gen-1998 FAMULARI, ANTONINO +
Modification of Guest and Saunders open shell SCF equations to exclude BSSE from molecular interaction calculations 1-gen-1998 FAMULARI, ANTONINO +
Implementation of gradient‐optimization algorithms and force constant computations in BSSE‐free direct and conventional SCF approaches 1-gen-1998 FAMULARI, ANTONINO +
Hartree–Fock limit properties of the water dimer in absence of BSSE 1-gen-1998 FAMULARI, ANTONINO +
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 1-gen-1998 FAMULARI, ANTONINO +
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 1-gen-1999 FAMULARI, ANTONINO +
Modification of Roothaan Equations for the Ab-Initio Calculation of Interactions in Large Molecular Systems in the Absence of Basis Set Superposition Error 1-gen-1999 FAMULARI, ANTONINO +
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 1-gen-1999 FAMULARI, ANTONINO +
New ab initio VB interaction potential for molecular dynamics simulation of liquid waterAdvances in Quantum Chemistry Volume 32 1-gen-1999 FAMULARI, ANTONINO +
A spin‐coupled investigation of the electrophilic addition of hydrochloric acid to ethylene 1-gen-1999 FAMULARI, ANTONINO +
Spin-coupled study of hydrogen-bonded systems: The nucleic acid pairs 1-gen-1999 FAMULARI, ANTONINO +
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 1-gen-2000 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 1-gen-2000 FAMULARI, ANTONINO +
The transferability of extremely localized molecular orbitals 1-gen-2000 FAMULARI, ANTONINO +
An orthogonal approach to determine extremely localised molecular orbitals 1-gen-2000 FAMULARI, ANTONINO +
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 1-gen-2000 FAMULARI, ANTONINO +
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 1-gen-2000 FAMULARI, ANTONINO +
Mostrati risultati da 1 a 20 di 154
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