RE.PUBLIC@POLIMI pubblicazioni di ricerca del Politecnico di Milano

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Mostrati risultati da 1 a 50 di 164
Titolo Data di pubblicazione Autori File
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 +
Interaction anisotropy and quantum dynamics for vibrationally inelastic collisions of LiH(1Σ) with He(1S) 1-gen-1998 FAMULARI, ANTONINO +
Hartree–Fock limit properties of the water dimer in absence of BSSE 1-gen-1998 FAMULARI, ANTONINO +
Vibrational Heating Efficiency of LiH Molecules in Collision with He Atoms† 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 +
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 +
Modification of Guest and Saunders open shell SCF equations to exclude BSSE from molecular interaction calculations 1-gen-1998 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 +
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 +
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 +
Spin-coupled study of hydrogen-bonded systems: The nucleic acid pairs 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 +
A spin‐coupled investigation of the electrophilic addition of hydrochloric acid to ethylene 1-gen-1999 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 +
Self Consistent Field Theory of Weakly Bonded Systems 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 +
The transferability of extremely localized molecular orbitals 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 +
An orthogonal approach to determine extremely localised molecular orbitals 1-gen-2000 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 +
BSSE free MCSCF method for strong hydrogen bonds: investigation of H2O-HCl and NH3-HCl complexes 1-gen-2000 FAMULARI, ANTONINO +
Effects of hydrated Mg++ interacting 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 +
Ab initio non-orthogonal approaches to weakly interacting systems 1-gen-2001 FAMULARI, ANTONINO +
Ab initio study on the crystallographic solvation pattern of the cytosine-guanine base pair in DNA 1-gen-2001 FAMULARI, ANTONINO +
The structure of lithium and potassium cations coordinated by ammonia molecules in the gas phase as revealed by ab initio SCF-MI calculations 1-gen-2001 FAMULARI, ANTONINO +
Ab initio non-orthogonal approaches to the computation of weak interactions and of localised molecular orbitals for QM/MM procedures 1-gen-2001 FAMULARI, ANTONINO +
Application of the DIIS technique to improve the convergence properties of the SCF-MI algorithm 1-gen-2001 FAMULARI, ANTONINO +
Ab initio non-orthogonal approaches to weakly interacting systems 1-gen-2001 FAMULARI, ANTONINO +
Ab initio study of helium dimer 1-gen-2001 FAMULARI, ANTONINO +
A multireference valence bond approach to electronic excited states 1-gen-2001 FAMULARI, ANTONINO +
Structural elucidation of bipyridine helicates complexes and their precursors by NMR spectroscopy 1-gen-2001 FAMULARI, ANTONINO +
Ab initio computational approaches to weakly interacting systems in the framework of the Valence Bond theory: from small to large van der Waals molecules 1-gen-2002 FAMULARI, ANTONINO +
A new MO-VB approach for the determination of intermolecular forces. Theory and application to the He2, He-CH4 and He-H2O systems 1-gen-2002 FAMULARI, ANTONINO +
Cooperative hydrogen bonds in the complexes of the H5O2+ and H3O+ cations with polyethers in water saturated dichloroethane. A combined IR spectroscopic and quantum mechanics study 1-gen-2002 FAMULARI, ANTONINO +
Hartree-fock Study of Hydrogen-bonded Systems in the Absence of Basis-set Superposition Error the Nucleic-acid Base Pairs 1-gen-2002 FAMULARI, ANTONINO +
Solid-state optical and structural modifications induced by temperature in a chiral poly-3-alkylthiophene 1-gen-2002 FAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Crystal structure of form I of syndiotactic 1,2-poly4-methyl-1,3-pentadiene 1-gen-2003 MEILLE, STEFANO VALDOFAMULARI, ANTONINO +
The benzene/water/hexafluorobenzene trimer: a computational study 1-gen-2003 FAMULARI, ANTONINO +
Smectic arrangement of bentonite platelets incorporated in gels of poly(acrylamide) induced by the interaction with cationic surfactants 1-gen-2003 ALLEGRA, GIUSEPPEFAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Stabilization of the Noncomplementary Guanine-Adenine Base Pairs by Zn(II) Ions. An ab Initio SCF-MI Study 1-gen-2003 FAMULARI, ANTONINO +
Computational reinvestigation of the bithiophene torsion potential 1-gen-2003 RAOS, GUIDOFAMULARI, ANTONINO +
Donor-Acceptor Polythiophene Copolymers with Tunable Acceptor content for Photoelectric Conversion Devices 1-gen-2004 FAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Interplay of conformational states and non-bonded interactions in substituted bithiophenes 1-gen-2004 RAOS, GUIDOFAMULARI, ANTONINOMEILLE, STEFANO VALDOGALLAZZI, MARIA CARMELAALLEGRA, GIUSEPPE
Synthesis, Characterization and crystalline structure of syndiotactic 1,2 polypentadiene: the trans polymer 1-gen-2005 FAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Synthesis, characterization and molecular conformation of syndiotactic 1,2 polypentadiene: the cis polymer 1-gen-2005 FAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Effetti di mutua orientazione in nanocompositi PE-g-MA/argilla compatibilizzata 1-gen-2005 FAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Synthesis, characterization and crystalline structure of syndiotactic 1,2-polypentadiene: the trans polymer 1-gen-2005 FAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Synthesis, characterization and molecular conformation of syndiotactic 1,2-polypentadiene: the cis polymer 1-gen-2005 FAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Organizzazione supramolecolare di polialchil- e polialcossitiofeni regioregolari 1-gen-2006 BERTARELLI, CHIARAFAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Mostrati risultati da 1 a 50 di 164
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