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Pure Appl. Chem., 1988, Vol. 60, No. 2, pp. 231-244

Towards a unified view of the description of internal and external fields acting on chemical functional groups

Giuliano Alagona, Rosanna Bonaccorsi, Caterina Ghio, R. Montagnani and J. Tomasi

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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. <>
  • 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. <>
  • 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. <<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. <>
  • 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. <>
  • 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. <>
  • 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. <>
  • 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. <>
  • 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. <>
  • 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. <>
  • 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. <>
  • 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. <>
  • 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. <>
  • 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. <>
  • 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. <>
  • 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. <>