Gaussian 98, Revision A.9, 1998. ,
Modern Quantum Chemistry, 1989. ,
The Theory of Complex Spectra, Physical Review, vol.35, issue.10, p.1293, 1929. ,
DOI : 10.1007/BF01379806
N???herungsmethode zur L???sung des quantenmechanischen Mehrk???rperproblems, Zeitschrift f???r Physik, vol.61, issue.1-2, p.126, 1930. ,
DOI : 10.1007/BF01340294
Self???Consistent Orbitals for Radicals, The Journal of Chemical Physics, vol.22, issue.3, p.571, 1954. ,
DOI : 10.1063/1.1747474
Molecular Compounds and their Spectra. II, Journal of the American Chemical Society, vol.74, issue.3, p.811, 1952. ,
DOI : 10.1021/ja01123a067
Note on an Approximation Treatment for Many-Electron Systems, Physical Review, vol.27, issue.7, p.618, 1934. ,
DOI : 10.1017/S0305004100010343
Inhomogeneous Electron Gas, Physical Review, vol.80, issue.3B, p.864, 1964. ,
DOI : 10.1088/0370-1328/80/5/307
Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.119, issue.4A, p.1133, 1965. ,
DOI : 10.1103/PhysRev.119.1153
A new mixing of Hartree???Fock and local density???functional theories, The Journal of Chemical Physics, vol.23, issue.2, p.1372, 1993. ,
DOI : 10.1103/PhysRevA.38.3098
Density-functional exchange-energy approximation with correct asymptotic behavior, Physical Review A, vol.28, issue.6, p.3098, 1988. ,
DOI : 10.1103/PhysRevB.28.1809
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.20, issue.2, p.785, 1988. ,
DOI : 10.1103/PhysRevA.20.397
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules, Journal of the American Chemical Society, vol.117, issue.19, p.5179, 1995. ,
DOI : 10.1021/ja00124a002
DREIDING: a generic force field for molecular simulations, The Journal of Physical Chemistry, vol.94, issue.26, p.8897, 1990. ,
DOI : 10.1021/j100389a010
Molecular Modelling Principles and Applications. Pearson Education Limited, 2001. ,
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations, Journal of Computational Chemistry, vol.106, issue.6, p.700, 1990. ,
DOI : 10.1103/PhysRevB.26.4571
[27] I. Antes and W. Thiel, J. Phys. Chem. B J. Phys. Chem. B J. Phys. Chem. A, vol.104, issue.103, p.45039290, 1997. ,
AddRemove: A new link model for use in QM/MM studies, International Journal of Quantum Chemistry, vol.34, issue.462, p.177, 2002. ,
DOI : 10.1103/PhysRevB.34.7406
Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method, The Journal of Chemical Physics, vol.117, issue.23, p.10534, 2002. ,
DOI : 10.1016/S0166-1280(98)00475-8
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, Journal of Molecular Biology, vol.103, issue.2, p.227, 1976. ,
DOI : 10.1016/0022-2836(76)90311-9
Quantum mechanical computations on very large molecular systems: The local self-consistent field method, Journal of Computational Chemistry, vol.77, issue.3, p.269, 1994. ,
DOI : 10.1063/1.444375
Hybrid classical quantum force field for modeling very large molecules, International Journal of Quantum Chemistry, vol.20, issue.2, p.153, 1996. ,
DOI : 10.1021/bi00514a028
QM/MM LSCF method, Journal of Computational Chemistry, vol.5, issue.462, p.610, 2002. ,
DOI : 10.1137/0916069
The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol.104, issue.5, p.336, 2000. ,
DOI : 10.1007/s002140000153
Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree???Fock Wave Functions with Molecular Mechanics, The Journal of Physical Chemistry A, vol.108, issue.4, p.632, 2004. ,
DOI : 10.1021/jp036755k
Frozen orbital QM/MM methods for density functional theory, Chemical Physics Letters, vol.321, issue.1-2, p.113, 2000. ,
DOI : 10.1016/S0009-2614(00)00289-X
A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments, Journal of Computational Chemistry, vol.119, issue.16, p.1442, 2000. ,
DOI : 10.1021/ja962310g
Redistributed Charge and Dipole Schemes for Combined Quantum Mechanical and Molecular Mechanical Calculations, The Journal of Physical Chemistry A, vol.109, issue.17, p.3991, 2005. ,
DOI : 10.1021/jp0446332
Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches, The Journal of Physical Chemistry A, vol.104, issue.8, p.1720, 2000. ,
DOI : 10.1021/jp9924124
A Hamiltonian electrostatic coupling scheme for hybrid Car???Parrinello molecular dynamics simulations, The Journal of Chemical Physics, vol.110, issue.16, p.6941, 2002. ,
DOI : 10.1021/bi991469d
Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular Systems, Accounts of Chemical Research, vol.32, issue.10, p.904, 1998. ,
DOI : 10.1021/ar970218z
Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase, Journal of Computational Chemistry, vol.29, issue.16, p.1433, 2000. ,
DOI : 10.1021/bi00489a051
Determination of enzymatic reaction pathways using QM/MM methods, International Journal of Quantum Chemistry, vol.93, issue.3, p.229, 2003. ,
DOI : 10.1002/qua.10555
Evaluation of an ab initio quantum mechanical/molecular mechanical hybrid-potential link-atom method, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol.109, issue.1, p.43, 2003. ,
DOI : 10.1007/s00214-002-0413-3
IMOMM: A new integratedab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states, Journal of Computational Chemistry, vol.196, issue.9, p.1170, 1995. ,
DOI : 10.1002/jcc.540160911
Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method, Chemical Physics Letters, vol.263, issue.1-2, p.100, 1996. ,
DOI : 10.1016/S0009-2614(96)01165-7
On the Non???Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals, The Journal of Chemical Physics, vol.188, issue.3, p.365, 1950. ,
DOI : 10.1098/rspa.1947.0003
Développements de la méthode LSCF ab initio et d'un champs de forces hybride QM/MM/Madelung pour l'´ etude de la réactivité des zéolithes, Thèse de doctorat, 2001. ,
Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states, The Journal of Chemical Physics, vol.54, issue.9, p.4119, 2002. ,
DOI : 10.1016/0092-640X(84)90011-1
Canonical Configurational Interaction Procedure, Reviews of Modern Physics, vol.197, issue.2, p.300, 1960. ,
DOI : 10.1098/rspa.1949.0083
Localized Atomic and Molecular Orbitals, Reviews of Modern Physics, vol.66, issue.3, p.457, 1963. ,
DOI : 10.1021/j100818a001
and semiempirical linear combination of atomic orbital wave functions, The Journal of Chemical Physics, vol.12, issue.9, p.4916, 1989. ,
DOI : 10.1063/1.1672303
dans Advances in Atomic and Molecular Physics, 1971. ,
An orthogonal approach to determine extremely localised molecular orbitals, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol.103, issue.5, p.417, 2000. ,
DOI : 10.1007/s002149900073
en préparation, 2005. ,
The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol.107, issue.3, p.147, 2002. ,
DOI : 10.1007/s00214-001-0308-8
Use of Block Hessians for the Optimization of Molecular Geometries, Journal of Chemical Theory and Computation, vol.1, issue.1, p.54, 2005. ,
DOI : 10.1021/ct0400020
Atomic charges derived from semiempirical methods, Journal of Computational Chemistry, vol.2, issue.4, p.431, 1990. ,
DOI : 10.1002/jcc.540110404
Chim Acc, J. Chem. Phys. Theor. Chem Acc.Z. Born. Physik J.G. Kirkwood. J. Chem. Phys. J. Am. Chem. Soc. Chem. Phys. Adv. Quantum Chem, vol.79, issue.32, p.926228574514861174227, 1920. ,
Quantum mechanical models for reaction in solution. in Chemistry and Biochemistry, 1997. ,
General parameterized SCF model for free energies of solvation in aqueous solution, Journal of the American Chemical Society, vol.113, issue.22, p.8305, 1991. ,
DOI : 10.1021/ja00022a017
Semianalytical treatment of solvation for molecular mechanics and dynamics, Journal of the American Chemical Society, vol.112, issue.16, p.6127, 1990. ,
DOI : 10.1021/ja00172a038
Fast solvent screening via quantum chemistry: COSMO-RS approach, AIChE Journal, vol.67, issue.2, p.369, 2002. ,
DOI : 10.1039/P29930000799
SCF calculations on electrostatically solvated molecules using a deformable three axes ellipsoidal cavity, The Journal of Chemical Physics, vol.79, issue.2, p.834, 1983. ,
DOI : 10.1021/ja00504a009
Theoretical and Computational Models for Organic Chemistry, 1991. ,
Computational Chemistry, Review of Current Trends, 1996. ,
Liquid-State Quantum Chemistry: An Improved Cavity Model, The Journal of Physical Chemistry, vol.98, issue.19, p.5034, 1994. ,
DOI : 10.1021/j100070a014
Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions, The Journal of Chemical Physics, vol.22, issue.7, p.351, 1934. ,
DOI : 10.1021/ja01318a008
Areas, Volumes, Packing, and Protein Structure, Annual Review of Biophysics and Bioengineering, vol.6, issue.1, p.151, 1977. ,
DOI : 10.1146/annurev.bb.06.060177.001055
Fast geometry optimizationin self-cosistent reaction field computations on solvated molecules, Journal of Computational Chemistry, vol.93, issue.6, p.675, 1992. ,
DOI : 10.1139/p76-057
Experimental and theoretical study of the influence of the solvent on asymmetric diels?alder reactions, Journal of Physical Organic Chemistry, vol.89, issue.5, p.230, 1992. ,
DOI : 10.1002/poc.610050503
The Role of Menthyl Group in Catalyzed Asymmetric Diels???Alder Reactions. A Combined Quantum Mechanics/Molecular Mechanics Study, The Journal of Organic Chemistry, vol.63, issue.14, p.4664, 1998. ,
DOI : 10.1021/jo980117u
Atomic charges derived from electrostatic potentials: A detailed study, Journal of Computational Chemistry, vol.3, issue.6, p.894, 1987. ,
DOI : 10.1002/jcc.540080616
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis, Journal of Computational Chemistry, vol.109, issue.3, p.361, 1990. ,
DOI : 10.1002/jcc.540110311
Quelques aspects de la th??orie des orbitales mol??culaires, Journal de Chimie Physique, vol.46, p.497, 1949. ,
DOI : 10.1051/jcp/1949460497
Enhanced Hydrogen Bonding of Water to Diels-Alder Transition States. Ab Initio Evidence, The Journal of Organic Chemistry, vol.59, issue.4, p.803, 1994. ,
DOI : 10.1021/jo00083a021
Hydrophobic and Hydrogen-Bonding Effects on the Rate of Diels???Alder Reactions in Aqueous Solution, The Journal of Organic Chemistry, vol.61, issue.16, p.5492, 1996. ,
DOI : 10.1021/jo9518011
Selectivity of the Butadiene and Acrolein Diels???Alder Reaction, Journal of the American Chemical Society, vol.122, issue.42, p.10418, 2000. ,
DOI : 10.1021/ja0010249
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model, Journal of the American Chemical Society, vol.107, issue.13, p.3902, 1985. ,
DOI : 10.1021/ja00299a024
An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation, Science, vol.256, issue.5054, p.213, 1992. ,
DOI : 10.1126/science.256.5054.213
[109] I. Mayer, J. Org. Chem. Chem. Phys. Lett. Acc. Chem. Res. J. Gao and X. Xia. Science J. Gao. J. Phys. Chem. Freindhorf and J. Gao. J. Comp. Chem. J. Mol. Model, vol.59111112114, issue.1, p.793270298631537386196, 1983. ,
Simulation de processus chimiques en phase liquide par des méthodes hybrides DFT/MM, Thèse de doctorat, 2000. ,
Molecular dynamics simulation of formamide in water using density functional theory and classical potentials, The Journal of Chemical Physics, vol.111, issue.3, p.1117, 1999. ,
DOI : 10.1016/S0009-2614(98)00486-2
Investigation of Solvent Effects for the Claisen Rearrangement of Chorismate to Prephenate:?? Mechanistic Interpretation via Near Attack Conformations, Journal of the American Chemical Society, vol.125, issue.22, p.6663, 2003. ,
DOI : 10.1021/ja021423z
Combining implicit solvation models with hybrid quantum mechanical/molecular mechanical methods: A critical test with glycine, The Journal of Chemical Physics, vol.1993, issue.10, p.4720, 2002. ,
DOI : 10.1063/1.1336570
A QM/MM/continuum model for computations in solution: Comparison with QM/MM molecular dynamics simulations, International Journal of Quantum Chemistry, vol.106, issue.5, p.559, 2001. ,
DOI : 10.1063/1.473458
The reliability of the point charge model representing intermolecular effects in ab initio calculations, Chemical Physics Letters, vol.225, issue.1-3, p.258, 1994. ,
DOI : 10.1016/0009-2614(94)00636-9
A combined density functional and molecular dynamics simulation of a quantum water molecule in aqueous solution, Chemical Physics Letters, vol.224, issue.3-4, p.291, 1994. ,
DOI : 10.1016/0009-2614(94)00540-0
Direct evaluation of the Pauli repulsion energy using `classical' wavefunctions in hybrid quantum/classical potential energy surfaces, Chemical Physics Letters, vol.290, issue.1-3, p.289, 1998. ,
DOI : 10.1016/S0009-2614(98)00486-2
On the effect of Lennard-Jones parameters on the quantum mechanical and molecular mechanical coupling in a hybrid molecular dynamics simulation of liquid water, The Journal of Chemical Physics, vol.291, issue.16, p.7519, 1999. ,
DOI : 10.1063/1.445869
New approaches to the description of short-range repulsion interactions in hybrid quantum/classical systems, Chemical Physics Letters, vol.329, issue.1-2, p.154, 2000. ,
DOI : 10.1016/S0009-2614(00)00992-1
An iterative procedure to determine Lennard-Jones parameters for their use in quantum mechanics/molecular mechanics liquid state simulations, Chemical Physics, vol.284, issue.3, p.607, 2002. ,
DOI : 10.1016/S0301-0104(02)00785-1
Combined Hartree???Fock quantum mechanical and molecular mechanical molecular dynamics simulations of water at ambient and supercritical conditions, The Journal of Chemical Physics, vol.113, issue.24, p.11264, 2000. ,
DOI : 10.1016/0301-0104(89)80166-1
A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol.97, issue.1-4, p.150, 1997. ,
DOI : 10.1007/s002140050248
The water dimer interaction energy: Convergence to the basis set limit at the correlated level, The Journal of Chemical Physics, vol.107, issue.12, p.4597, 1997. ,
DOI : 10.1063/1.470082
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin, Journal of the American Chemical Society, vol.110, issue.6, p.1657, 1988. ,
DOI : 10.1021/ja00214a001
O vapors by measurement of thermal conductivity, The Journal of Chemical Physics, vol.10, issue.6, p.2703, 1979. ,
DOI : 10.1063/1.1681463
calculations at the correlated level on the water dimer, The Journal of Chemical Physics, vol.65, issue.7, p.5019, 1992. ,
DOI : 10.1063/1.456153
Essential of computational chemistry : theories and models, 1997. ,
The Claisen Rearrangement. Response to Solvents and Substituents:?? The Case for Both Hydrophobic and Hydrogen Bond Acceleration in Water and for a Variable Transition State, Accounts of Chemical Research, vol.30, issue.5, p.219, 1997. ,
DOI : 10.1021/ar9600493
Effect of Solvent on the Claisen Rearrangement of Allyl Vinyl Ether Using ab initio Continuum Methods, Journal of the American Chemical Society, vol.116, issue.20, p.9294, 1994. ,
DOI : 10.1021/ja00099a054
Combined Density Functional, Self-Consistent Reaction Field Model of Solvation, The Journal of Physical Chemistry, vol.99, issue.3, p.921, 1995. ,
DOI : 10.1021/j100003a014
Aqueous Acceleration of the Claisen Rearrangement of Allyl Vinyl Ether: A Hybrid, Explicit Solvent, and Continuum Model, The Journal of Physical Chemistry, vol.99, issue.17, p.6748, 1995. ,
DOI : 10.1021/j100017a067
Effects of hydration on the Claisen rearrangement of allyl vinyl ether from computer simulations, Journal of the American Chemical Society, vol.114, issue.27, p.10966, 1992. ,
DOI : 10.1021/ja00053a046
Transition Structure and Substituent Effects on Aqueous Acceleration of the Claisen Rearrangement, Journal of the American Chemical Society, vol.117, issue.45, p.11337, 1995. ,
DOI : 10.1021/ja00150a035
Reaction Path Hamiltonian Analysis of Dynamical Solvent Effects for a Claisen Rearrangement and a Diels???Alder Reaction, The Journal of Physical Chemistry A, vol.104, issue.34, p.8058, 2000. ,
DOI : 10.1021/jp000449e
Density Functional Theory Isotope Effects and Activation Energies for the Cope and Claisen Rearrangements, Journal of the American Chemical Society, vol.116, issue.22, p.10336, 1994. ,
DOI : 10.1021/ja00101a078
Transition structures for the Claisen rearrangement, Journal of the American Chemical Society, vol.110, issue.7, p.2314, 1988. ,
DOI : 10.1021/ja00215a059
1 ? Fréqences de vibration en cm ?1 calculées avec une procédure numérique compì ete pour l'´ etat de transition dans la réaction de Diels-Alder 747, pp.27-3147535883 ,
2 ? Fréqences de vibration en cm ?1 calculées sans prise en compte des interactionsélectrostatiquesactionsélectrostatiques entre les sous parties quantiques et classiques pour l'´ etat de transition dans la réaction de Diels-Alder 146 ,
3 ? Fréqences de vibration en cm ?1 calculées en prenant en compte les interactionsélectrostatiquesactionsélectrostatiques entre les sous parties quantiques et classiques pour l'´ etat de transition dans la réaction de Diels-Alder -17, pp.420-18294 ,