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Results: 1-14 |
Results: 14
Theoretical approach to the calculation of vibrational Raman spectra in solution within the polarizable continuum model
Authors: Corni, S Cappelli, C Cammi, R Tomasi, J
Citation: S. Corni et al., Theoretical approach to the calculation of vibrational Raman spectra in solution within the polarizable continuum model, J PHYS CH A, 105(36), 2001, pp. 8310-8316
A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution
Authors: Pomelli, CS Tomasi, J Cammi, R
Citation: Cs. Pomelli et al., A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution, J COMPUT CH, 22(12), 2001, pp. 1262-1272
The Cotton-Mouton effect of gaseous N-2, CO, CO2, N2OOCS and CS2: a density functional approach to high-order mixed electric and magnetic properties
Authors: Cappelli, C Mennucci, B Tomasi, J Cammi, R Rizzo, A
Citation: C. Cappelli et al., The Cotton-Mouton effect of gaseous N-2, CO, CO2, N2OOCS and CS2: a density functional approach to high-order mixed electric and magnetic properties, CHEM P LETT, 346(3-4), 2001, pp. 251-258
On the calculation of infrared intensities in solution within the polarizable continuum model
Authors: Cammi, R Cappelli, C Corni, S Tomasi, J
Citation: R. Cammi et al., On the calculation of infrared intensities in solution within the polarizable continuum model, J PHYS CH A, 104(44), 2000, pp. 9874-9879
Solvent effects on N-15 NMR shielding of 1,2,4,5-tetrazine and isomeric tetrazoles: Continuous set gauge transformation calculation using the polarizable continuum model
Authors: Manalo, MN de Dios, AC Cammi, R
Citation: Mn. Manalo et al., Solvent effects on N-15 NMR shielding of 1,2,4,5-tetrazine and isomeric tetrazoles: Continuous set gauge transformation calculation using the polarizable continuum model, J PHYS CH A, 104(42), 2000, pp. 9600-9604
Fast evaluation of geometries and properties of excited molecules in solution: A Tamm-Dancoff model with application to 4-dimethylaminobenzonitrile
Authors: Cammi, R Mennucci, B Tomasi, J
Citation: R. Cammi et al., Fast evaluation of geometries and properties of excited molecules in solution: A Tamm-Dancoff model with application to 4-dimethylaminobenzonitrile, J PHYS CH A, 104(23), 2000, pp. 5631-5637
An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution?
Authors: Cammi, R Mennucci, B Tomasi, J
Citation: R. Cammi et al., An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution?, J PHYS CH A, 104(20), 2000, pp. 4690-4698
Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model
Authors: Cappelli, C Corni, S Cammi, R Mennucci, B Tomasi, J
Citation: C. Cappelli et al., Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model, J CHEM PHYS, 113(24), 2000, pp. 11270-11279
Second-order Moller-Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach
Authors: Cammi, R Mennucci, B Tomasi, J
Citation: R. Cammi et al., Second-order Moller-Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach, J PHYS CH A, 103(45), 1999, pp. 9100-9108
Linear response theory for the polarizable continuum model
Authors: Cammi, R Mennucci, B
Citation: R. Cammi et B. Mennucci, Linear response theory for the polarizable continuum model, J CHEM PHYS, 110(20), 1999, pp. 9877-9886
Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model
Authors: Cammi, R Mennucci, B Tomasi, J
Citation: R. Cammi et al., Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model, J CHEM PHYS, 110(16), 1999, pp. 7627-7638
Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models
Authors: Mennucci, B Cammi, R Tomasi, J
Citation: B. Mennucci et al., Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models, J CHEM PHYS, 110(14), 1999, pp. 6858-6870
Medium effects on the properties of chemical systems: Electric and magnetic response of donor-acceptor systems within the polarizable continuum model
Authors: Mennucci, B Cammi, R Tomasi, J
Citation: B. Mennucci et al., Medium effects on the properties of chemical systems: Electric and magnetic response of donor-acceptor systems within the polarizable continuum model, INT J QUANT, 75(4-5), 1999, pp. 767-781
Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM)
Authors: Tomasi, J Cammi, R Mennucci, B
Citation: J. Tomasi et al., Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM), INT J QUANT, 75(4-5), 1999, pp. 783-803
Risultati: 1-14 |