Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution(296 views) Barone V, Improta R, Rega N
Acc Chem Res (ISSN: 0001-4842, 0001-4842linking), 2008 May; 41(5): 605-616.
Affiliations: Chemistry Department Paolo Corradini, University Federico II, Complesso Universitario Monte S. Angelo, via Cintia, I-80126 Napoli, Italy
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Rega, N., Brancato, G., Barone, V., Unpublished resultsKubelka, J., Keiderling, T.A., Ab-initio calculation of amide carbonyl stretch vibrational frequencies in solution with modified basis sets. 1. N-Methyl acetamide (2001) J. Phys. Chem. A, 105, pp. 10922-10928
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Rous, B. O., Perspectives in calculations on excited state in molecular systems (2005) Computational Photochemistry, , Olivucci, M, and Michl, J, Eds, Elsevier, Amsterdam
Aidas, K., M gelh j, A., Kj r, H., Nielsen, C. B., Mikkelsen, K., Ruud, K., Christiansen, O., Kongsted, J., Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches (2007) J. Phys. Chem. A, 111, pp. 4199-4210
Scuseria, G. E., Linear scaling density functional calculations with gaussian orbitals (1999) J. Phys. Chem. A, 103, pp. 4782-4790
Stratmann, R. E., Scuseria, G. E., Frisch, M. J., An efficient implementation of time-dependent-density-functional theory for the calculation of excitation energies of large molecules (1998) J. Chem. Phys, 109, pp. 8218-8224
Caillie, C. V., Amos, R. D., Geometric derivatives of excitation energies using SCF and DFT (1999) Chem. Phys. Lett, 308, pp. 249-255
Wang, C. H., (1985) Spectroscopy of condensed media, , Academic Press: New York
Schlegel, H. B., Millam, J. M., Iyengar, S. S., Voth, G. A., Daniels, A. D., Scuseria, G. E., Frisch, M. J., Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals (2001) J. Chem. Phys, 114, pp. 9758-9763
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution
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