:?? A Lesson on Environmental Effects, Journal of the American Chemical Society, vol.125, issue.44, p.13585, 2003. ,
DOI : 10.1021/ja0368047
Quantum Mechanical Continuum Solvation Models, Chemical Reviews, vol.105, issue.8, p.2999, 2005. ,
DOI : 10.1021/cr9904009
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM, Journal of Chemical Theory and Computation, vol.2, issue.3, p.815, 2006. ,
DOI : 10.1021/ct050289g
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations, Journal of the American Chemical Society, vol.112, issue.23, p.8251, 1990. ,
DOI : 10.1021/ja00179a005
The variation method in quantum chemistry, 1974. ,
Assessment of a new local exchange functional OPTX, Chemical Physics Letters, vol.341, issue.3-4, p.319, 2001. ,
DOI : 10.1016/S0009-2614(01)00581-4
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, p.785, 1988. ,
DOI : 10.1103/PhysRevB.37.785
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr, Chemical Physics Letters, vol.157, issue.3, p.200, 1989. ,
DOI : 10.1016/0009-2614(89)87234-3
The performance of the Becke?Lee?Yang?Parr (B?LYP) density functional theory with various basis sets, Chem. Phys. Lett, vol.197, p.499, 1992. ,
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, The Journal of Chemical Physics, vol.90, issue.2, p.1007, 1989. ,
DOI : 10.1063/1.456153
Gaussian basis sets for use in correlated molecular calculations. V. Core???valence basis sets for boron through neon, The Journal of Chemical Physics, vol.103, issue.11, p.4572, 1995. ,
DOI : 10.1063/1.470645
Polarization consistent basis sets: Principles, J. Chem. Phys, vol.116, p.3502, 2002. ,
Ground states of molecules. 38. The MNDO method. Approximations and parameters, Journal of the American Chemical Society, vol.99, issue.15, p.4899, 1977. ,
DOI : 10.1021/ja00457a004
Vibrational corrections to indirect nuclear spin???spin coupling constants calculated by density-functional theory, The Journal of Chemical Physics, vol.118, issue.21, p.9572, 2003. ,
DOI : 10.1063/1.1569846
molecular dynamics: Propagating the density matrix with Gaussian orbitals, The Journal of Chemical Physics, vol.114, issue.22, p.9758, 2001. ,
DOI : 10.1063/1.1372182
Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice od initial conditions, J. Chem. Phys, vol.115, p.10291, 2001. ,
Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics, J. Chem. Phys, vol.117, p.8694, 2002. ,
molecular dynamics: Propagating the density matrix with Gaussian orbitals, The Journal of Chemical Physics, vol.114, issue.22, p.9758, 2001. ,
DOI : 10.1063/1.1372182
Some Recent Advances in Density Matrix Theory, Reviews of Modern Physics, vol.32, issue.2, p.335, 1960. ,
DOI : 10.1103/RevModPhys.32.335
Nuclear Corrections to Electronic Expectation Values: Zero???Point Vibrational Effects in the Water Molecule, The Journal of Chemical Physics, vol.49, issue.5, p.2081, 1968. ,
DOI : 10.1063/1.1670369
Calculation of the vibrational wave function of polyatomic molecules, The Journal of Chemical Physics, vol.112, issue.6, p.2655, 2000. ,
DOI : 10.1063/1.480840
Temperature dependences of J(C,H) and J(C,D) in 13CH4 and some of its deuterated isotopomers, Spectrochimica Acta Part A: Molecular Spectroscopy, vol.45, issue.8, p.821, 1989. ,
DOI : 10.1016/0584-8539(89)80219-3
Gabedit-A graphical user interface for computational chemistry softwares, Journal of Computational Chemistry, vol.74, issue.1, p.174, 2011. ,
DOI : 10.1002/jcc.21600
Proton magnetic resonance spectroscopy of the central, transition and peripheral zones of the prostate: assignments and correlation with histopathology, Magnetic Resonance Materials in Physics, Biology and Medicine, vol.17, issue.6, p.423, 2008. ,
DOI : 10.1007/s10334-008-0136-0
QuantitativeJ-resolved prostate spectroscopy using two-dimensional prior-knowledge fitting, Magnetic Resonance in Medicine, vol.15, issue.5, p.966, 2008. ,
DOI : 10.1002/mrm.21438
Detection of Prostate Cancer with MR Spectroscopic Imaging: An Expanded Paradigm Incorporating Polyamines, Radiology, vol.245, issue.2, p.499, 2007. ,
DOI : 10.1148/radiol.2452062201
calculations of NMR chemical shifts, The Journal of Chemical Physics, vol.128, issue.5, p.52201, 2008. ,
DOI : 10.1063/1.2816784
Density functional theory calculations of the nuclear magnetic resonance spin-Hamiltonian parameters for two polyamines of prostate tissue: spermidine and spermine, Measurement Science and Technology, vol.20, issue.10, p.104024, 2009. ,
DOI : 10.1088/0957-0233/20/10/104024
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, p.785, 1988. ,
DOI : 10.1103/PhysRevB.37.785
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model, The Journal of Chemical Physics, vol.107, issue.8, p.3210, 1997. ,
DOI : 10.1063/1.474671
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements, Journal of Molecular Modeling, vol.73, issue.12, p.1173, 2007. ,
DOI : 10.1007/s00894-007-0233-4
Gaussian 03, Revision C.02, 2004. ,
Gabedit is a graphical user interface for various computational chemistry packages Available from ,
An Introduction to the Analysis of Spin?Spin Splitting in High- Resolution Nuclear Magnetic Resonance Spectra, Phys. Rev. Lett. Mol. Phys. J. Chem. Phys. J. Chem. Phys, vol.77, issue.3502, pp.115-9113, 1961. ,
Polarization consistent basis sets. II. Estimating the Kohn???Sham basis set limit, The Journal of Chemical Physics, vol.116, issue.17, p.7372, 2002. ,
DOI : 10.1063/1.1465405
The Basis Set Convergence of Spin???Spin Coupling Constants Calculated by Density Functional Methods, Journal of Chemical Theory and Computation, vol.2, issue.5, p.1360, 2006. ,
DOI : 10.1021/ct600166u
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model, Journal of Computational Chemistry, vol.24, issue.6, p.669, 2003. ,
DOI : 10.1002/jcc.10189
Density functional theory calculations of the nuclear magnetic resonance spin-Hamiltonian parameters for two polyamines of prostate tissue: spermidine and spermine, Measurement Science and Technology, vol.20, issue.10, p.104024, 2009. ,
DOI : 10.1088/0957-0233/20/10/104024
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model, The Journal of Chemical Physics, vol.107, issue.8, p.3210, 1997. ,
DOI : 10.1063/1.474671
GABEDIT is a Graphical User Interface for Various Computational Chemistry Packages ,
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements, Journal of Molecular Modeling, vol.73, issue.12, p.1173, 2007. ,
DOI : 10.1007/s00894-007-0233-4
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, p.785, 1988. ,
DOI : 10.1103/PhysRevB.37.785
Left-right correlation energy, Molecular Physics, vol.99, issue.5, p.403, 2001. ,
DOI : 10.1021/jp9528020
Toward reliable density functional methods without adjustable parameters: The PBE0 model, The Journal of Chemical Physics, vol.110, issue.13, p.6158, 1999. ,
DOI : 10.1063/1.478522
The Basis Set Convergence of Spin???Spin Coupling Constants Calculated by Density Functional Methods, Journal of Chemical Theory and Computation, vol.2, issue.5, p.1360, 2006. ,
DOI : 10.1021/ct600166u
Calculation of NMR and EPR Parameters A Quantum Chemical Program Package, 2004. ,
Eline Kooi, 1 H MR spectroscopy of the brain: absolute quantification of metabolites, Radiology, vol.240, pp.240-332, 2005. ,
Proton NMR chemical shifts and coupling constants for brain metabolites, NMR in Biomedicine, vol.18, issue.3, pp.129-153, 2000. ,
DOI : 10.1002/1099-1492(200005)13:3<129::AID-NBM619>3.0.CO;2-V
Aubert-Frécon, and D. Graveron-Demilly, uantum chemistry based NMR spin Hamiltonian parameters of GABA for quantitation in magnetic resonance spectroscopy, pp.3098-3103, 2007. ,
Theoretical and experimental investigation of the 1H NMR spectrum of putrescine, Chemical Physics Letters, vol.466, issue.4-6, pp.219-222, 2008. ,
DOI : 10.1016/j.cplett.2008.10.052
URL : https://hal.archives-ouvertes.fr/hal-00443106
Density functional theory calculations of the nuclear magnetic resonance spin-Hamiltonian parameters for two polyamines of prostate tissue : spermidine and spermine, Measurement Science and Technology, vol.20, 2009. ,
DFT calculations of isomer effects upon NMR spin-Hamiltonian parameters of prostate polyamines, Journal of Molecular Structure: THEOCHEM, vol.945, issue.1-3, pp.104-109, 2010. ,
DOI : 10.1016/j.theochem.2010.01.017
Aubert-Frécon, DFT calculations of 1 H chemical shifts, simulated and experimental NMR spectra for sarcosine ,
Density-functional thermochemistry III.The role of exact exchange, Chem. Phys, vol.98, pp.5648-5652, 1993. ,
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, pp.785-789, 1988. ,
DOI : 10.1103/PhysRevB.37.785
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: application to small water clusters Optimization of parameters for semi-empirical methods V: modification of NDDO approximations and application to 70 elements, Chem. Phys. Mol. Modeling, vol.76, issue.13, pp.637-649, 1982. ,
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects, Chemical Physics, vol.55, issue.1, pp.117-129, 1981. ,
DOI : 10.1016/0301-0104(81)85090-2
A new definition of cavities for the computation of solvation free energies by the polarisable continuum model, Chem. Phys, vol.107, pp.3210-3221, 1997. ,
Frisch, A comparison of models for calculating nuclear magnetic resonance shielding tensors, Chem. Phys, vol.104, pp.5497-5509, 1996. ,
Gaussian 09, Revision A.2, 2009. ,
Gabedit is a graphical user interface for various computational chemistry packages. It is freely available from http ,
Calculation of NMR and EPR parameters, pp.153-159, 2004. ,
DOI : 10.1002/3527601678
Proton NMR chemical shifts and coupling constants for brain metabolites NMR Biomed, pp.129-53, 2000. ,
Theoretical aspects of spin?spin couplings Nucl, Mag. Reson, vol.38, pp.166-93, 2009. ,
calculations of NMR chemical shifts, The Journal of Chemical Physics, vol.128, issue.5, p.52201, 2008. ,
DOI : 10.1063/1.2816784
The quantum-chemical calculation of NMR indirect spin???spin coupling constants, Progress in Nuclear Magnetic Resonance Spectroscopy, vol.53, issue.4, pp.249-68, 2008. ,
DOI : 10.1016/j.pnmrs.2008.02.002
Quantum chemistry-based NMR spin Hamiltonian parameters of GABA for quantitation in magnetic resonance spectroscopy, Phys. Chem. Chem. Phys., vol.1, issue.24, pp.3098-103, 2007. ,
DOI : 10.1039/B700631D
URL : https://hal.archives-ouvertes.fr/hal-00443105
Theoretical and experimental investigation of the 1H NMR spectrum of putrescine, Chemical Physics Letters, vol.466, issue.4-6, pp.219-241, 2008. ,
DOI : 10.1016/j.cplett.2008.10.052
URL : https://hal.archives-ouvertes.fr/hal-00443106
Density functional theory calculations of the nuclear magnetic resonance spin-Hamiltonian parameters for two polyamines of prostate tissue: spermidine and spermine, Measurement Science and Technology, vol.20, issue.10, p.104024, 2009. ,
DOI : 10.1088/0957-0233/20/10/104024
DFT calculations of isomer effects upon NMR spin-Hamiltonian parameters of prostate polyamines, Journal of Molecular Structure: THEOCHEM, vol.945, issue.1-3, pp.104-113, 2010. ,
DOI : 10.1016/j.theochem.2010.01.017
DFT calculations of 1H chemical shifts, simulated and experimental NMR spectra for sarcosine, Chemical Physics Letters, vol.492, issue.4-6, pp.297-301, 2010. ,
DOI : 10.1016/j.cplett.2010.04.054
Solvent, isomers and vibrational effects in DFT calculations for the NMR spin-Hamiltonian parameters of alanine Proc, IEEE Int. Workshop on Imaging Systems and Techniques (IST), pp.369-72, 2010. ,
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters, The Journal of Chemical Physics, vol.76, issue.1, pp.637-686, 1982. ,
DOI : 10.1063/1.442716
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements, Journal of Molecular Modeling, vol.73, issue.12, pp.1173-213, 2007. ,
DOI : 10.1007/s00894-007-0233-4
An algorithm for the location of transition states, Journal of Computational Chemistry, vol.66, issue.4, pp.385-95, 1986. ,
DOI : 10.1002/jcc.540070402
Density???functional thermochemistry. III. The role of exact exchange, The Journal of Chemical Physics, vol.98, issue.7, pp.5648-52, 1993. ,
DOI : 10.1063/1.464913
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, pp.785-794, 1988. ,
DOI : 10.1103/PhysRevB.37.785
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects, Chemical Physics, vol.55, issue.1, pp.117-146, 1981. ,
DOI : 10.1016/0301-0104(81)85090-2
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model, The Journal of Chemical Physics, vol.107, issue.8, pp.3210-3231, 1997. ,
DOI : 10.1063/1.474671
A comparison of models for calculating nuclear magnetic resonance shielding tensors, The Journal of Chemical Physics, vol.104, issue.14, pp.5497-509, 1996. ,
DOI : 10.1063/1.471789
Gabedit-A graphical user interface for computational chemistry softwares, Journal of Computational Chemistry, vol.74, issue.1, pp.174-82 ,
DOI : 10.1002/jcc.21600
An Introduction to the Analysis of Spin?Spin Splitting in High-Resolution Nuclear Magnetic Resonance Spectra, 1961. ,
Quantitation of magnetic resonance spectroscopy signals: the jMRUI software package, Measurement Science and Technology, vol.20, issue.10, 2009. ,
DOI : 10.1088/0957-0233/20/10/104035
Quantum chemistry-based NMR spin Hamiltonian parameters of GABA for quantitation in magnetic resonance spectroscopy, Phys. Chem. Chem. Phys., vol.1, issue.24, p.3098, 2007. ,
DOI : 10.1039/B700631D
URL : https://hal.archives-ouvertes.fr/hal-00443105
Theoretical and experimental investigation of the 1H NMR spectrum of putrescine, Chemical Physics Letters, vol.466, issue.4-6, p.219, 2008. ,
DOI : 10.1016/j.cplett.2008.10.052
URL : https://hal.archives-ouvertes.fr/hal-00443106
DFT calculations of isomer effects upon NMR spin-Hamiltonian parameters of prostate polyamines, Journal of Molecular Structure: THEOCHEM, vol.945, issue.1-3, p.104, 2010. ,
DOI : 10.1016/j.theochem.2010.01.017
DFT calculations of 1H chemical shifts, simulated and experimental NMR spectra for sarcosine, Chemical Physics Letters, vol.492, issue.4-6, p.297, 2010. ,
DOI : 10.1016/j.cplett.2010.04.054
Solvent, isomers and vibrational effects in DFT calculations for the NMR spin-Hamiltonian parameters of alanine, 2010 IEEE International Conference on Imaging Systems and Techniques, p.369, 2010. ,
DOI : 10.1109/IST.2010.5548473
torsion angles, Journal of Biomolecular NMR, vol.28, issue.4, p.327, 2004. ,
DOI : 10.1023/B:JNMR.0000015397.82032.2a
Protein backbone chemical shifts predicted from searching a database for torsion angle and sequence homology, Journal of Biomolecular NMR, vol.35, issue.4, p.289, 2007. ,
DOI : 10.1007/s10858-007-9166-6
Fast and Accurate Predictions of Protein NMR Chemical Shifts from Interatomic Distances, Journal of the American Chemical Society, vol.131, issue.39, p.13894, 2009. ,
DOI : 10.1021/ja903772t
1H chemical shifts in NMR: Part 23, the effect of dimethyl sulphoxideversus chloroform solvent on1H chemical shifts, Magnetic Resonance in Chemistry, vol.98, issue.5, p.491, 2006. ,
DOI : 10.1002/mrc.1747
MP2 energy evaluation by direct methods, Chemical Physics Letters, vol.153, issue.6, p.503, 1988. ,
DOI : 10.1016/0009-2614(88)85250-3
A full coupled-cluster singles and doubles model: The inclusion of disconnected triples, J. Chem. Phys, vol.76, 1910. ,
DFT calculations of isomer effects upon NMR spin-Hamiltonian parameters of prostate polyamines, Journal of Molecular Structure: THEOCHEM, vol.945, issue.1-3, p.104, 2010. ,
DOI : 10.1016/j.theochem.2010.01.017
DFT calculations of 1H chemical shifts, simulated and experimental NMR spectra for sarcosine, Chemical Physics Letters, vol.492, issue.4-6, p.297, 2010. ,
DOI : 10.1016/j.cplett.2010.04.054
Certification of Molecular Dynamics Trajectories with NMR Chemical Shifts, The Journal of Physical Chemistry Letters, vol.1, issue.1, p.246, 2010. ,
DOI : 10.1021/jz9001345