Dipartimento di Scienze Chimiche

Universita' degli studi di Trieste

Mailing address:

Dipartimento di Scienze Chimiche
Universita' degli studi di Trieste
via L. Giorgieri 1, 34127 Trieste (TS)

Research interests

• Development and application of quantum-chemical methods for the accurate determination of molecular (response) properties. Development is both in the area of highly correlated methodologies, in particular coupled cluster methods, and in the area of computationally less expensive methods - especially linear scaling - to be applied to very large systems. Focus is mainly on properties that rationalize the interaction between molecular systems and electromagnetic fields, e.g. in non-linear optics, (magneto)optical activity and linear birefringence effects.

Selected publications

• S. Coriani, S. Høst, B. Jansík, L. Thøgersen, J. Olsen, P. Jørgensen, S. Reine, F. Pawlowski, T. Helgaker, and P. Salek. "Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory". J. Chem. Phys. 126 154108(1-11) (2007).
  
• O. Christiansen, S. Coriani, J. Gauss, C. Haettig, P. Jørgensen, F. Pawlowski, A. Rizzo "Accurate NLO properties for small molecules. Methods and results." in "Non-Linear Optical Properties of Matter. From molecules to condensed phases", Series: Challenges and Advances in Computational Chemistry and Physics, Vol. 1 (M. Papadopoulos, A.J. Sadlej, J. Leszczynski, eds.) Springer, Germany, 2006. (ISBN: 1-4020-4849-1). pp 51-99.
  
• S. Coriani, A. Baranowska, L. Ferrighi, C. Forzato, D. Marchesan, P. Nitti, G. Pitacco, A. Rizzo, K. Ruud. "Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters". Chirality, 18 357-369 (2006).
  
• S. Coriani, D. Marchesan, J. Gauss, C. Haettig, T. Helgaker, P. Joergensen "The accuracy of ab initio molecular geometries for systems containing second row atoms" J. Chem. Phys. 123 184107(1-12) (2005).
•  H. Solheim, L. Frediani, K. Ruud and S. Coriani. "An IEF-PCM study of solvent effects on the Faraday B term of MCD". Theor. Chem. Acc. (2007), available online.
  
• A. Rizzo, S. Coriani. "Birefringences: A challenge for both Theory and Experiment". Adv. Quant. Chem., 50 143-184 (2005).
•  K. Hald, A. Halkier, P. Jørgensen, S. Coriani, C. Hättig, T. Helgaker. "A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients". J. Chem. Phys. 118, 2985 (2003)
•  S. Coriani, C. Hättig, P. Jørgensen, T. Helgaker. "Gauge-origin independent magneto-optical activity within coupled cluster response theory". J. Chem. Phys. 113, 3561 (2000).