Pure and Applied Chemistry

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• Cammi R., Cappelli C., Mennucci B., Tomasi J.: Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case. J. Chem. Phys. 2012, 137, 154112. <http://dx.doi.org/10.1063/1.4757285>
• Cammi Roberto, Mennucci Benedetta, Tomasi Jacopo: Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model. J Chem Phys 1999, 110, 7627. <http://dx.doi.org/10.1063/1.478674>
• Alagona Giuliano, Ghio Caterina, Agresti Alessandro, Pratesi Riccardo: Ab initio relative stability of a few conformers of bilirubinin vacuo and in aqueous solution (PCM). Int J Quantum Chem 1998, 70, 395. <http://dx.doi.org/10.1002/(SICI)1097-461X(1998)70:2<395::AID-QUA17>3.0.CO;2-B>
• Varnek A. A., Wipff G., Glebov A. S., Feil D.: An application of the Miertus-Scrocco-Tomasi solvation model in molecular mechanics and dynamics simulations. J Comput Chem 1995, 16, 1. <http://dx.doi.org/10.1002/jcc.540160102>
• Orozco Modesto, Bachs M., Luque F. J.: Development of optimized MST/SCRF methods for semiempirical calculations: The MNDO and PM3 Hamiltonians. J Comput Chem 1995, 16, 563. <http://dx.doi.org/10.1002/jcc.540160505>
• Bachs M., Luque F. J., Orozco Modesto: Optimization of solute cavities and van der Waals parameters inab initio MST-SCRF calculations of neutral molecules. J Comput Chem 1994, 15, 446. <http://dx.doi.org/10.1002/jcc.540150408>
• Luque F. J., Bachs M., Orozco Modesto: An optimized AM1/MST method for the MST-SCRF representation of solvated systems. J Comput Chem 1994, 15, 847. <http://dx.doi.org/10.1002/jcc.540150806>
• Arteca Gustavo A., Mezey Paul G.: Deformation of electron densities in static external fields: shape group analysis for small molecules. Chemical Phys 1992, 161, 1. <http://dx.doi.org/10.1016/0301-0104(92)80171-Q>
• Montagnani Raffaele, Tomasi Jacopo: The influence of the solvent on the conformational energy differences due to the anomeric effect. Int J Quantum Chem 1991, 39, 851. <http://dx.doi.org/10.1002/qua.560390609>
• Solà Miquel, Lledòs Agustí, Duran Miquel, Bertràn Juan: Analysis in terms of valence-bond structures of environmental effects on the electronic structure of molecules. Int J Quantum Chem 1991, 40, 511. <http://dx.doi.org/10.1002/qua.560400407>
• Tomasi Jacopo: Description and interpretation of molecular phenomena in solution, using effective Hamiltonian operators related to continuous solvent distributions. Int J Quantum Chem 1991, 40, 73. <http://dx.doi.org/10.1002/qua.560400712>
• Cimiraglia Renzo, Fabian J��rgen, Hess B.Andes, Del Valle Francisco J.Olivares, Bonaccorsi Rosanna, Cammi Roberto, Tomasi Jacopo, Tang Ting-Hua, Csizmadia I.G., Pataki L., Venter R.D., Ward C.A.: An ab initio study of the structure and electronic spectrum of 1,2-dithiete and 1,2-dithiin. Journal of Molecular Structure: THEOCHEM 1991, 230, 287. <http://dx.doi.org/10.1016/0166-1280(91)85186-B>
• Tomasi Jacopo, Bonaccorsi Rosanna, Cammi Roberto, del Valle Francisco J.Olivares: Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model. Journal of Molecular Structure: THEOCHEM 1991, 234, 401. <http://dx.doi.org/10.1016/0166-1280(91)89026-W>
• Krol Maarten C., Altona Cornelis: Theoretical investigations of the nature of intramolecular interactions : IV. Transferability of non-orthogonal molecular orbitals and application to mono- and difluoromethane. Mole Phys 1991, 72, 375. <http://dx.doi.org/10.1080/00268979100100301>
• Magnasco Valeroi, Costa Camilla, Figari Giuseppe, Honda Mitsuo, Tajima Masahiro, Alagona Giuliano, Ghio Caterina, Igual Juan, Tomasi Jacopo: A model for the elementary prediction of the angular geometries of van der Waals dimers. Journal of Molecular Structure: THEOCHEM 1990, 204, 229. <http://dx.doi.org/10.1016/0166-1280(90)85079-3>
• Achenbach Frank, Zahradn��k Rudolf, Fraga S., Seijo L., Campillo M., Moscardo F., Singh B., Tomasi Jacopo: Interactions between bio(macro)molecules: Models and methods. Journal of Molecular Structure: THEOCHEM 1988, 179, 249. <http://dx.doi.org/10.1016/0166-1280(88)80128-3>