Polarizable continuum model

Wiley Interdisciplinary Reviews: Computational Molecular Science

Volumn 2, Issue 3, 2012, Pages 386-404

  Mennucci, Benedetta ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962441553     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.1086     Document Type: Review

References (85)

1. Mennucci B, Cammi R. Continuum solvation models in chemical physics: from theory to applications. Chichester: John Wiley & Sons; 2007.
2. Cramer C, Truhlar D. Implicit solvation models: equilibria, structure, spectra, and dynamics. Chem Rev 1999, 99:2161-2200.
3. Tomasi J, Persico M. Molecular-interactions in solution-an overview of methods based on continuous distributions of the solvent. Chem Rev 1994, 94:2027-2094.
4. Tomasi J, Mennucci B, Cammi R. Quantum mechanical continuum solvation models. Chem Rev 2005, 105:2999-3093.
5. Miertus S, Scrocco E, Tomasi J. Electrostatic interaction of a solute with a continuum-a direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem Phys 1981, 55:117-129.
6. Cammi R, Tomasi J. Remarks on the use of the apparent surface-charges (Asc) methods in solvation problems-iterative versus matrix-inversion procedures and the renormalization of the apparent Charges. J Comput Chem 1995, 16:1449-1458.
7. Cances E, Mennucci B, Tomasi J. A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics. J Chem Phys 1997, 107:3032-3041.
8. Barone V, Cossi M. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J Phys Chem A 1998, 102:1995-2001.
9. Scalmani G, Frisch MJ. Continuous surface charge polarizable continuum models of solvation. I. General formalism. J Chem Phys 2010, 132:114110.
10. Lipparini F, Scalmani G, Mennucci B, Cances E, Caricato M, Frisch MJ. A variational formulation of the polarizable continuum model. J Chem Phys 2010, 133:014106.
11. Mennucci B, Cances E, Tomasi J. Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: theoretical bases, computational implementation, and numerical applications. J Phys Chem B 1997, 101:10506-10517.
12. Frediani L, Cammi R, Corni S, Tomasi J. A polarizable continuum model for molecules at diffuse interfaces. J Chem Phys 2004, 120:3893-3907.
13. Corni S, Tomasi J. Enhanced response properties of a chromophore physisorbed on a metal particle. J Chem Phys 2001, 114:3739-3751.
14. Klamt A, Schuurmann G. COSMO-a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc-Perkin Trans 1993, 2:799-805.
15. Klamt A. The COSMO and COSMO-RS solvation models. WIREs Comput Mol Sci 2011, 1:699-709.
16. Cances E, Mennucci B. New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals. J Math Chem 1998, 23:309-326.
17. Cances E, Mennucci B. Comment on "Reaction field treatment of charge penetration". J Chem Phys 2001, 114:4744-4745.
18. Cances E, Mennucci B. The escaped charge problem in solvation continuum models. J Chem Phys 2001, 115:6130-6135.
19. Chipman D. Reaction field treatment of charge penetration. J Chem Phys 2000, 112:5558-5565.
20. Frediani L, Mennucci B, Cammi R. Quantum-mechanical continuum solvation study of the polarizability of halides at the water/air interface. J Phys Chem B 2004, 108:13796-13806.
21. Frediani L, Bondesson L, Agren H, Mennucci B. Solvation of N(3)(-) at the water surface: the polarizable continuum model approach. J Phys Chem B 2006, 110:11361-11368.
22. Car R, Parrinello M. Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett 1985, 55:2471.
23. Silla E, Villar F, Nilsson O, Pascual-Ahuir JL, Tapia O. Molecular volumes and surfaces of biomacromolecules via GEPOL: a fast and efficient algorithm. J Mol Graph 1990, 8:168-172.
24. Silla E, Tuñón I, Pascual-Ahuir JL. Gepol-an improved description of molecular-surfaces. 2. Computing the molecular area and volume. J Comput Chem 1991, 12:1077-1088.
25. Pascual-Ahuir JL, Silla E, Tunon I. Gepol-an improved description of molecular-surfaces. 3. A new algorithm for the computation of a solvent-excluding surface. J Comput Chem 1994, 15:1127-1138.
26. Pomelli C, Tomasi J, Cammi R. A symmetry adapted tessellation of the GEPOL surface: applications to molecular properties in solution. J Comput Chem 2001, 22:1262-1272.
27. Frediani L, Cammi R, Pomelli C, Tomasi J, Ruud K. New developments in the symmetry-adapted algorithm of the polarizable continuum model. J Comput Chem 2004, 25:375-385.
28. York D, Karplus M. A smooth solvation potential based on the conductor-like screening model. J Phys Chem A 1999, 103:11060-11079.
29. Connolly ML. Analytical molecular-surface calculation. J Appl Crystallogr 1983, 16:548-558.
30. Cossi M, Scalmani G, Rega N, Barone V. New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution. J Chem Phys 2002, 117:43-54.
31. del Valle FJO, Aguilar MA, Tolosa S. Polarizable continuum model-calculations including electron correlation in the ab initio wave-function. Theochem-J Mol Struct 1993, 98:223-231.
32. del Valle FJO, Tomasi J. Electron correlation and solvation effects. 1. Basic formulation and preliminary attempt to include the electron correlation in the quantum-mechanical polarizable continuum model so as to study solvation phenomena. Chem Phys 1991, 150:139-150.
33. Angyan JG. Choosing between alternative MP2 algorithms in the self-consistent reaction field theory of solvent effects. Chem Phys Lett 1995, 241:51-56.
34. Lipparini F, Mennucci B, Scalmani G. Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density. Phys Chem Chem Phys 2009, 11:11617-11623.
35. Cammi R, Corni S, Mennucci B, Tomasi J. Electronic excitation energies of molecules in solution: state specific and linear response methods for nonequilibrium continuum solvation models. J Chem Phys 2005, 122:104513.
36. Corni S, Cammi R, Mennucci B, Tomasi J. Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods. J Chem Phys 2005, 123:134512.
37. McRae GE. Theory of solvent effects on molecular electronic spectra. Frequency shifts. J Phys Chem 1957, 61:562-572.
38. Caricato M, Mennucci B, Tomasi J, Ingrosso F, Cammi R, Corni S, Scalmani G. Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory. J Chem Phys 2006, 124:124520.
39. Marenich AV, Cramer CJ, Truhlar DG, Guido CA, Mennucci B, Scalmani G, Frisch MJ. Practical computation of electronic excitation in solution: vertical excitation model. Chem Sci 2011, 2:2143-2161.
40. Improta R, Barone V, Scalmani G, Frisch MJ. A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution. J Chem Phys 2006, 125:054103.
41. Soteras I, Curutchet C, Bidon-Chanal A, Orozco M, Luque F. Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations. J Mol Struct-Theochem 2005, 727:29-40.
42. Marenich AV, Cramer CJ, Truhlar DG. Sorting out the relative contributions of electrostatic polarization, dispersion, and hydrogen bonding to solvatochromic shifts on vertical electronic excitation energies. J Chem Theor Comput 2010, 6:2829-2844.
43. Floris FM, Tomasi J. Evaluation of the dispersion contribution to the solvation energy-a simple computational model in the continuum approximation. J Comput Chem 1989, 10:616-627.
44. Floris FM, Tomasi J, Ahuir JLP. Dispersion and repulsion contributions to the solvation energy-refinements to a simple computational model in the continuum approximation. J Comput Chem 1991, 12:784-791.
45. Floris FM, Tani A, Tomasi J. Evaluation of dispersion repulsion contributions to the solvation energy-calibration of the uniform approximation with the aid of Rism calculations. Chem Phys 1993, 169:11-20.
46. Pierotti RA. A scaled particle theory of aqueous and nonaqueous solutions. Chem Rev 1976, 76:717-726.
47. Claverie P. Elaboration of approximate formulas for the interactions between large molecules. Applications in organic chemistry. In: Pullman B, ed. Intermolecular Interactions: From Diatomics to Biomolecules. Wiley, Chichester; 1978, 69-305.
48. Amovilli C, Mennucci B. Self-consistent-field calculation of Pauli repulsion and dispersion contributions to the solvation free energy in the polarizable continuum model. J Phys Chem B 1997, 101:1051-1057.
49. Curutchet C, Orozco M, Luque FJ, Mennucci B, Tomasi J. Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model. J Comput Chem 2006, 27:1769-1780.
50. Frediani L, Weijo V, Mennucci B. Toward a general formulation of dispersion effects for solvation continuum models. J Chem Theory Comput 2010, 6:3358-3364.
51. Coriani S, Baranowska A, Ferrighi L, Forzato C, Marchesan D, Nitti P, Pitacco G, Rizzo A, Ruud K. Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters. Chirality 2006, 18:357-369.
52. Mennucci B, Cappelli C, Cammi R, Tomasi J. Modeling solvent effects on chiroptical properties. Chirality 2011, 23:717-729.
53. Wortmann R, Bishop D. Effective polarizabilities and local field corrections for nonlinear optical experiments in condensed media. J Chem Phys 1998, 108:1001-1007.
54. Macak P, Norman P, Luo Y, Agren H. Modeling of dynamic molecular solvent properties using local and cavity field approaches. J Chem Phys 2000, 112:1868-1875.
55. Cammi R, Mennucci B, Tomasi J. An attempt to bridge the gap between computation and experiment for nonlinear optical properties: macroscopic susceptibilities in solution? J Phys Chem A 2000, 104:4690-4698.
56. Cammi R, Mennucci B, Tomasi J. On the calculation of local field factors for microscopic static hyperpolarizabilities of molecules in solution with the aid of quantum-mechanical methods. J Phys Chem A 1998, 102:870-875.
57. Cammi R, Cappelli C, Corni S, Tomasi J. On the calculation of infrared intensities in solution within the polarizable continuum model. J Phys Chem A 2000, 104:9874-9879.
58. Corni S, Cappelli C, Cammi R, Tomasi J. Theoretical approach to the calculation of vibrational Raman spectra in solution within the polarizable continuum model. J Phys Chem A 2001, 105:8310-8316.
59. Cappelli C, Rizzo A, Mennucci B, Tomasi J, Cammi R, Rikken GLJA, Mathevet R, Rizzo C. The Cotton-Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution. J Chem Phys 2003, 118:10712-10724.
60. Cappelli C, Mennucci B, Cammi R, Rizzo A. Quantum mechanical polarizable continuum model approach to the Kerr effect of pure liquids. J Phys Chem B 2005, 109:18706-18714.
61. Cappelli C, Corni S, Mennucci B, Cammi R, Tomasi J. Vibrational circular dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution. J Phys Chem A 2002, 106:12331-12339.
62. Pipolo S, Cammi R, Rizzo A, Cappelli C, Mennucci B, Tomasi J. Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone. Int J Quantum Chem 2011, 111:826-838.
63. Pecul M, Larnparska E, Cappelli C, Frediani L, Ruud K. Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model. J Phys Chem A 2006, 110:2807-2815.
64. Mennucci B, Marini A, Munoz-Losa A, Biancardi A. What is solvatochromism? J Phys Chem B 2010, 114:17128-17135.
65. Mukherjee S, Sahu K, Roy D, Mondal SK, Bhattacharyya K. Solvation dynamics of 4-aminophthalimide in dioxane-water mixture. Chem Phys Lett 2004, 384:128-133.
66. Kucherak OA, Didier P, Mely Y, Klymchenko AS. Fluorene analogues of prodan with superior fluorescence brightness and solvatochromism. J Phys Chem Lett 2010, 1:616-620.
67. Mennucci B, Martinez JM, Tomasi J. Solvent effects on nuclear shieldings: continuum or discrete solvation models to treat hydrogen bond and polarity effects? J Phys Chem A 2001, 105:7287-7296.
68. Mennucci B, Martinez JM. How to model solvation of peptides? Insights from a quantum-mechanical and molecular dynamics study of N-methylacetamide. 1. Geometries, infrared, and ultraviolet spectra in water. J Phys Chem B 2005, 109:9818-9829.
69. Mennucci B, Martinez JM. How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2. N-15 and O-17 nuclear shielding in water and in acetone. J Phys Chem B 2005, 109:9830-9838.
70. Parisio G, Marini A, Biancardi A, Ferrarini A, Mennucci B. Polarity-sensitive fluorescent probes in lipid bilayers: bridging spectroscopic behavior and microenvironment properties. J Phys Chem B 2011, 115:9980-9989.
71. De Vequi-Suplicy C, Benatti C, Lamy M. Laurdan in fluid bilayers: position and structural sensitivity. J Fluoresc 2006, 16:431-439.
72. Lucio AD, Vequi-Suplicy CC, Fernandez RM, Lamy MT. Laurdan spectrum decomposition as a tool for the analysis of surface bilayer structure and polarity: a study with DMPG, peptides and cholesterol. J Fluoresc 2010, 20:473-482.
73. Parisio G, Ferrarini A. Solute partitioning into lipid bilayers: an implicit model for nonuniform and ordered environment. J Chem Theory Comput 2010, 6:2267-2280.
74. Kneipp K, Moskovits M, Kneipp H, eds. Surface-Enhanced Raman Scattering, Physics and Applications. Vol. 103. Heidelberg: Springer; 2006.
75. Lakowicz J, Geddes C, Gryczynski I, Malicka J, Gryczynski Z, Aslan K, Lukomska J, Matveeva E, Zhang J, Badugu R, et al. Advances in surface-enhanced fluorescence. J Fluoresc 2004, 14:425-441.
76. Jensen L, Aikens CM, Schatz GC. Electronic structure methods for studying surface-enhanced Raman scattering. Chem Soc Rev 2008, 37:1061-1073.
77. Morton SM, Silverstein DW, Jensen L. Theoretical studies of plasmonics using electronic structure methods. Chem Rev 2011, 111:3962-3994.
78. Corni S, Tomasi J. Excitation energies of a molecule close to a metal surface. J Chem Phys 2002, 117:7266-7278.
79. Andreussi O, Corni S, Mennucci B, Tomasi J. Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape. J Chem Phys 2004, 121:10190-10202.
80. Vukovic S, Mennucci B, Corni S. Fluorescence enhancement of chromophores close to metal nanoparticles. Optimal setup revealed by the polarizable continuum model. J Phys Chem C 2009, 113:121-133.
81. Sanchez-Gonzalez A, Corni S, Mennucci B. Surface-enhanced fluorescence within a metal nanoparticle array: the role of solvent and plasmon couplings. J Phys Chem C 2011, 115:5450-5460.
82. Mennucci B. Continuum solvation models: what else can we learn from them? J Phys Chem Lett 2010, 1:1666-1674.
83. Orozco M, Luque FJ. Theoretical methods for the description of the solvent effect in biomolecular systems. Chem Rev 2000, 100:4187-4225.
84. Barone V, Improta R, Rega N. Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution. Acc Chem Res 2008, 41:605-616.
85. Tomasi J. Selected features of the polarizable continuum model for the representation of solvation. WIREs Comput Mol Sci 2011, 1:855-867.