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Browsing Articles publicats (D-Q) by Subject
Browsing Articles publicats (D-Q) by Subject "Mathematical optimization"
Now showing items 1-5 of 5
How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?
1996
Article
Simon i Rabasseda, Sílvia
Duran i Portas, Miquel
Dannenberg, J. J.
The curvature of the conical intersection seam: an approximate second-order analysis
2004
Article
Paterson, Martin J.
Bearpark, Michael J.
Robb, Michael A.
Blancafort San José, Lluís
New algorithms for optimizing and linking conical intersection points
2008-02-01
Article
Sicilia, Fabrizio
Blancafort San José, Lluís
Bearpark, Michael J.
Robb, Michael A.
Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps
2013
Article
Ruiz-Barragán, Sergi
Robb, Michael A.
Blancafort San José, Lluís
Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations
2015-04-14
Article
Ruiz-Barragán, Sergi
Morokuma, Keiji
Blancafort San José, Lluís
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