Polarity

Listing items with Subject "Polarity"

72 items found

Showing titles from 0 to 25:

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FormatDateTitleAuthor
FormatDateTitleAuthor
doc icon DUGiDocs 2004 Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, Friedrich Matthias
out url icon Recercat Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, F. Matthias
out url icon Recercat Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, F. Matthias
out url icon Recercat 2018 June 1 Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization
out url icon Recercat 2018 June 5 Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 1998 Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities Bishop, David M. ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities Bishop, David M. ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 2000 Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers Champagne, Beno√ģt ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Andr√©s, Jos√© Lu√≠s ; Kirtman, Bernard
out url icon Recercat Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers Champagne, Beno√ģt ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Andr√©s, Jos√© Lu√≠s ; Kirtman, Bernard
doc icon DUGiDocs 2016 June 13 An approach to melanoma classification exploiting polarization information Rastgoo, Mojdeh
out url icon Recercat An approach to melanoma classification exploiting polarization information Rastgoo, Mojdeh
doc icon DUGiDocs 2002 Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
doc icon DUGiDocs 2004 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 2005 Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ XŐÉ2B 3u‚ÜźC2 H4XŐÉ1 Ag band in the photoelectron spectrum of ethylene Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; Sol√† i Puig, Miquel ; Bishop, David M. ; Kirtman, Bernard
out url icon Recercat Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ XŐÉ2B 3u‚ÜźC2 H4XŐÉ1 Ag band in the photoelectron spectrum of ethylene Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; Sol√† i Puig, Miquel ; Bishop, David M. ; Kirtman, Bernard
out url icon Recercat Characterization and quantification of polyradical character Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
doc icon DUGiDocs 2014 Characterization and quantification of polyradical character Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
out url icon Recercat Characterization and quantification of polyradical character Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
doc icon DUGiDocs 1993 A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration Martí, Josep ; Bishop, David M.
out url icon Recercat A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration Martí, Josep ; Bishop, David M.
doc icon DUGiDocs 2000 Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Champagne, Beno√ģt ; Kirtman, Bernard
out url icon Recercat Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Champagne, Beno√ģt ; Kirtman, Bernard
doc icon DUGiDocs 2010 Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene Zalésny, Robert ; Bulik, Ireneusz W. ; Bartkowiak, Wojciech ; Luis Luis, Josep Maria ; Avramopoulos, Aggelos ; Papadopoulos, Manthos G. ; Krawczyk, Przemyslaw
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