Sfoglia per Autore
On the Maxwell−Stefan Approach to Diffusion: A General Resolution in the Transient Regime for One-Dimensional Systems
2010 E., Leonardi; Angeli, Celestino
Transient Diffusion within Spherical Particles: Numerical Resolution of the Maxwell−Stefan Formulation
file con accesso da definire2010 E., Leonardi; Angeli, Celestino
Structure and magnetic properties of dinuclear and trinuclear copper(II) triethanolamine complexes
file con accesso da definire2010 Ferretti, Valeria; Molinari, Alessandra; Angeli, Celestino; C. J., Calzado; R. P., Sharma; A., Saini; S., Singh
An analysis of the dynamic sigma polarization in the V state of ethene
file con accesso da definire2010 Angeli, Celestino
Extending the active space in multireference configuration interaction calculations of magnetic coupling constants
file con accesso da definire2010 C. J., Calzado; Angeli, Celestino; R., Caballol; J. P., Malrieu
DALTON2011 Program
file con accesso da definire2011 Angeli, Celestino; K. L., Bak; V., Bakken; O., Christiansen; Cimiraglia, Renzo; S., Coriani; P., Dahle; E. K., Dalskov; T., Enevoldsen; B., Fernandez; L., Ferrighi; L., Frediani; C., H¨attig; K., Hald; A., Halkier; H., Heiberg; T., Helgaker; H., Hettema; B., Jansik; Jensen, H. J. A. a.; D., Jonsson; P., Jørgensen; S., Kirpekar; W., Klopper; S., Knecht; R., Kobayashi; J., Kongsted; H., Koch; A., Ligabue; O. B., Lutnæs; K. V., Mikkelsen; C. B., Nielsen; P., Norman; J., Olsen; A., Osted; M. J., Packer; T. B., Pedersen; Z., Rinkevicius; E., Rudberg; T. A., Ruden; K., Ruud; P., Sa lek; C. C. M., Samson; A., Sanchez de Meras; T., Saue; S. P. A., Sauer; B., Schimmelpfennig; A. H., Steindal; K. O., Sylvester Hvid; P. R., Taylor; O., Vahtras; D. J., Wilson; H., °agren
Multireference perturbation theory: the challenging case of the ionic excited states.
file con accesso da definire2011 Angeli, Celestino
Analysis of the magnetic coupling in nitroxide organic biradicals
file con accesso da definire2011 C. J., Calzado; Angeli, Celestino; C., de Graaf; R., Caballol
Magnetic coupling in binuclear systems: the role of the magnetic orbitals for the calculation of J with multireference perturbation theory
file con accesso da definire2011 Angeli, Celestino
The lowest singlet states of octatetraene revisited
file con accesso da definire2011 Angeli, Celestino; M., Pastore
The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation
file con accesso da definire2011 Angeli, Celestino; C. J., Calzado; C., de Graaf; R., Caballol
A multireference perturbation theory study on the Fe2 molecule: in quest of the ground state
file con accesso da definire2011 Angeli, Celestino; Cimiraglia, Renzo
Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting evaporation/condensation phase transition
file con accesso da definire2011 E., Leonardi; B., D'Aguanno; Angeli, Celestino
FRODO program for Mathematica
file con accesso da definire2012 Angeli, Celestino; Cimiraglia, Renzo
Excitation energies of retinal chromophores: critical role of the structural model
file con accesso da definire2012 O., Valsson; Angeli, Celestino; C., Filippi
“Caging” Anions through Crystal Engineering to Avoid Polymerization: Structural, Conformational and Theoretical Investigations of New Halocadmate [Cd2X7]3– Anions (X = Cl/Br)
file con accesso da definire2012 R. P., Sharma; A., Singh; P., Venugopalan; G., Yanan; J., Yu; Angeli, Celestino; Ferretti, Valeria
A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case
file con accesso da definire2012 Angeli, Celestino; Cimiraglia, Renzo; M., Pastore
Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations
file con accesso da definire2012 A., Domingo; M. À., Carvajal; C., de Graaf; K., Sivalingam; F., Neese; Angeli, Celestino
The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods
file con accesso da definire2012 Angeli, Celestino; C. J., Calzado
Effect of dynamic electron correlation on a CASSCF potential energy surface with varying covalent and charge transfer electronic characters
file con accesso da definire2012 S., Gozem; M., Huntress; I., Schapiro; R., Lindh; A. A., Granovsky; Angeli, Celestino; M., Olivucci
Titolo | Data di pubblicazione | Autore(i) | File |
---|---|---|---|
On the Maxwell−Stefan Approach to Diffusion: A General Resolution in the Transient Regime for One-Dimensional Systems | 2010 | E., Leonardi; Angeli, Celestino | |
Transient Diffusion within Spherical Particles: Numerical Resolution of the Maxwell−Stefan Formulation | 2010 | E., Leonardi; Angeli, Celestino | file con accesso da definire |
Structure and magnetic properties of dinuclear and trinuclear copper(II) triethanolamine complexes | 2010 | Ferretti, Valeria; Molinari, Alessandra; Angeli, Celestino; C. J., Calzado; R. P., Sharma; A., Sa...ini; S., Singh | file con accesso da definire |
An analysis of the dynamic sigma polarization in the V state of ethene | 2010 | Angeli, Celestino | file con accesso da definire |
Extending the active space in multireference configuration interaction calculations of magnetic coupling constants | 2010 | C. J., Calzado; Angeli, Celestino; R., Caballol; J. P., Malrieu | file con accesso da definire |
DALTON2011 Program | 2011 | Angeli, Celestino; K. L., Bak; V., Bakken; O., Christiansen; Cimiraglia, Renzo; S., Coriani; P., ...Dahle; E. K., Dalskov; T., Enevoldsen; B., Fernandez; L., Ferrighi; L., Frediani; C., H¨attig; K., Hald; A., Halkier; H., Heiberg; T., Helgaker; H., Hettema; B., Jansik; Jensen, H. J. A. a.; D., Jonsson; P., Jørgensen; S., Kirpekar; W., Klopper; S., Knecht; R., Kobayashi; J., Kongsted; H., Koch; A., Ligabue; O. B., Lutnæs; K. V., Mikkelsen; C. B., Nielsen; P., Norman; J., Olsen; A., Osted; M. J., Packer; T. B., Pedersen; Z., Rinkevicius; E., Rudberg; T. A., Ruden; K., Ruud; P., Sa lek; C. C. M., Samson; A., Sanchez de Meras; T., Saue; S. P. A., Sauer; B., Schimmelpfennig; A. H., Steindal; K. O., Sylvester Hvid; P. R., Taylor; O., Vahtras; D. J., Wilson; H., °agren | file con accesso da definire |
Multireference perturbation theory: the challenging case of the ionic excited states. | 2011 | Angeli, Celestino | file con accesso da definire |
Analysis of the magnetic coupling in nitroxide organic biradicals | 2011 | C. J., Calzado; Angeli, Celestino; C., de Graaf; R., Caballol | file con accesso da definire |
Magnetic coupling in binuclear systems: the role of the magnetic orbitals for the calculation of J with multireference perturbation theory | 2011 | Angeli, Celestino | file con accesso da definire |
The lowest singlet states of octatetraene revisited | 2011 | Angeli, Celestino; M., Pastore | file con accesso da definire |
The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation | 2011 | Angeli, Celestino; C. J., Calzado; C., de Graaf; R., Caballol | file con accesso da definire |
A multireference perturbation theory study on the Fe2 molecule: in quest of the ground state | 2011 | Angeli, Celestino; Cimiraglia, Renzo | file con accesso da definire |
Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting evaporation/condensation phase transition | 2011 | E., Leonardi; B., D'Aguanno; Angeli, Celestino | file con accesso da definire |
FRODO program for Mathematica | 2012 | Angeli, Celestino; Cimiraglia, Renzo | file con accesso da definire |
Excitation energies of retinal chromophores: critical role of the structural model | 2012 | O., Valsson; Angeli, Celestino; C., Filippi | file con accesso da definire |
“Caging” Anions through Crystal Engineering to Avoid Polymerization: Structural, Conformational and Theoretical Investigations of New Halocadmate [Cd2X7]3– Anions (X = Cl/Br) | 2012 | R. P., Sharma; A., Singh; P., Venugopalan; G., Yanan; J., Yu; Angeli, Celestino; Ferretti, Valeria | file con accesso da definire |
A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case | 2012 | Angeli, Celestino; Cimiraglia, Renzo; M., Pastore | file con accesso da definire |
Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations | 2012 | A., Domingo; M. À., Carvajal; C., de Graaf; K., Sivalingam; F., Neese; Angeli, Celestino | file con accesso da definire |
The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods | 2012 | Angeli, Celestino; C. J., Calzado | file con accesso da definire |
Effect of dynamic electron correlation on a CASSCF potential energy surface with varying covalent and charge transfer electronic characters | 2012 | S., Gozem; M., Huntress; I., Schapiro; R., Lindh; A. A., Granovsky; Angeli, Celestino; M., Olivucci | file con accesso da definire |
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