1. Traitement par des méthodes basées sur la fonction d'onde, p.79 ,
[33] Photocarcinogenesis: UVA vs UVB, Methods Enzymol, vol.319, pp.359-366, 2000. ,
DOI : 10.1016/S0076-6879(00)19035-4
Ananthaswamy, « Toxic effects of ultraviolet radiation on skin ,
« Handbook of Biochemistry and Molecular Biology 3rd Edition, Nucleic Acids volume I, 1975. ,
The photochemistry of nucleic acids, Bioorganic Photochemistry: Photochemistry and the Nucleic Acids, pp.1-272, 1990. ,
Ultraviolet radiation-mediated damage to cellular DNA, Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis, vol.571, issue.1-2, pp.3-17, 2005. ,
DOI : 10.1016/j.mrfmmm.2004.09.012
A glossary of terms used in chemical kinetics, including reaction dynamics, Pure & Appl. Chem, vol.68, pp.149-192, 1996. ,
Rate controlling step: A necessary or useful concept?, Journal of Chemical Education, vol.65, issue.3, pp.250-254, 1988. ,
DOI : 10.1021/ed065p250
Thèse intitulée « Contributions à la cinétique physico-chimique, 1914. ,
molecular dynamics: basic concepts, current trends and novel applications, Journal of Physics: Condensed Matter, vol.14, issue.50, pp.1297-1335, 2002. ,
DOI : 10.1088/0953-8984/14/50/202
The Activated Complex in Chemical Reactions, The Journal of Chemical Physics, vol.3, issue.2, pp.107-115, 1935. ,
DOI : 10.1063/1.1749604
Some applications of the transition state method to the calculation of reaction velocities, especially in solution, Transactions of the Faraday Society, vol.31, pp.31-875, 1935. ,
DOI : 10.1039/tf9353100875
The Activated Complex and the Absolute Rate of Chemical Reactions., Chemical Reviews, vol.17, issue.1, pp.65-77, 1935. ,
DOI : 10.1021/cr60056a006
Current Status of Transition-State Theory, The Journal of Physical Chemistry, vol.100, issue.31, pp.12771-12800, 1996. ,
DOI : 10.1021/jp953748q
The transition state method », Trans. Faraday Soc, pp.29-41, 1938. ,
Theories of chemical reaction rates », McGraw-Hill series in advanced chemistry, 1969. ,
The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods, Proc. Cambridge Phil. Soc, pp.89-110, 1928. ,
DOI : 10.1017/S0305004100011919
« The Wave Mechanics of an Atom with a Non-Coulomb Central Field ,
Atomic Shielding Constants, Atomic Shielding Constants, pp.57-64, 1929. ,
DOI : 10.1103/PhysRev.36.57
New Developments in Molecular Orbital Theory, Reviews of Modern Physics, vol.23, issue.2, pp.69-89, 1951. ,
DOI : 10.1103/RevModPhys.23.69
Self???Consistent Orbitals for Radicals, The Journal of Chemical Physics, vol.22, issue.3, pp.571-572, 1954. ,
DOI : 10.1063/1.1740120
Electronic Wave Functions. I. A General Method of Calculation for the Stationary States of Any Molecular System, Proc. R. Soc. London A, pp.542-554, 1950. ,
DOI : 10.1098/rspa.1950.0036
Self???Consistent Molecular???Orbital Methods. I. Use of Gaussian Expansions of Slater???Type Atomic Orbitals, The Journal of Chemical Physics, vol.51, issue.6, pp.2657-2664, 1969. ,
DOI : 10.1063/1.1672392
Note on an Approximation Treatment for Many-Electron Systems, Physical Review, vol.46, issue.7, pp.618-622, 1934. ,
DOI : 10.1103/PhysRev.46.618
The Configuration Interaction Method: Advances in Highly Correlated Approaches, Adv. Quant. Chem, vol.34, pp.143-269, 1999. ,
DOI : 10.1016/S0065-3276(08)60532-8
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell???Type Expansion Using Quantum???Field Theoretical Methods, The Journal of Chemical Physics, vol.45, issue.11, pp.4256-4266, 1966. ,
DOI : 10.1063/1.1727484
THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS, Annual Review of Physical Chemistry, vol.49, issue.1, pp.233-266, 1998. ,
DOI : 10.1146/annurev.physchem.49.1.233
« The calculation of atomic fields, Proc. Camb. Phil. Soc, pp.542-548, 1927. ,
Un metodo statistice per la determinazione di alcune proprieta dell'atomo ,
A Statistical Method for the Determination of Some Atomic Properties and the Application of this Method to the Theory of the Periodic System of Elements, Z. Phys, vol.48, pp.73-79, 1928. ,
DOI : 10.1016/B978-0-08-017819-6.50030-7
Sulla deduzione statistica di alcune proprieta dell'atomo. Applicazione alla teoria del systema periodico degli elementi, Rend. Accad. Lincei, vol.7, pp.342-346, 1928. ,
Inhomogeneous Electron Gas, Inhomogeneous electron gas, pp.864-871, 1964. ,
DOI : 10.1103/PhysRev.136.B864
Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.140, issue.4A, pp.1133-1138, 1965. ,
DOI : 10.1103/PhysRev.140.A1133
General Performance of Density Functionals, The Journal of Physical Chemistry A, vol.111, issue.42, pp.10439-10452, 2007. ,
DOI : 10.1021/jp0734474
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties, Journal of Chemical Theory and Computation, vol.3, issue.2, pp.407-433, 2007. ,
DOI : 10.1021/ct600185a
Critical test of performance of B3LYP functional for prediction of gas-phase acidities and basicities, Chemical Physics Letters, vol.323, issue.5-6, pp.482-489, 2000. ,
DOI : 10.1016/S0009-2614(00)00566-2
Density Functionals for Noncovalent Interaction Energies of Biological Importance, Journal of Chemical Theory and Computation, vol.3, issue.1, pp.289-300, 2007. ,
DOI : 10.1021/ct6002719
Performance of density functional theory methods to describe intramolecular hydrogen shifts, Journal of Chemical Sciences, vol.362, issue.5, pp.555-560, 2005. ,
DOI : 10.1007/BF02708362
Performance of DFT hybrid functionals in the theoretical treatment of H-bonds: Analysis term-by-term, International Journal of Quantum Chemistry, vol.522, issue.2, pp.229-237, 2008. ,
DOI : 10.1002/qua.21442
Advances in Density Functional Methods, Part I », World Scientific, pp.155-192 ,
Density Functional Theory of Time-Dependent Systems, Phys. Rev. Lett, vol.52, pp.977-1000, 1984. ,
DOI : 10.1007/978-1-4757-9975-0_7
Implicit solvent models, Implicit solvent models, pp.1-20, 1999. ,
DOI : 10.1016/S0301-4622(98)00226-9
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent, Chemical Reviews, vol.94, issue.7, pp.2027-2094, 1994. ,
DOI : 10.1021/cr00031a013
Electric Moments of Molecules in Liquids, Journal of the American Chemical Society, vol.58, issue.8, pp.1486-1493, 1936. ,
DOI : 10.1021/ja01299a050
Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions, The Journal of Chemical Physics, vol.2, issue.7, pp.351-361, 1934. ,
DOI : 10.1063/1.1749489
« Electrostatic interaction of a solute with a continuum. A direct utilisation of ab initio molecular potentials for the prevision of solvent effects ,
Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes, Chemical Physics, vol.65, issue.2, pp.239-245, 1982. ,
DOI : 10.1016/0301-0104(82)85072-6
Ab initio study of solvated molecules: a new implementation of the polarizable continuum model, Chemical Physics Letters, vol.255, issue.4-6, pp.327-335, 1996. ,
DOI : 10.1016/0009-2614(96)00349-1
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics, The Journal of Chemical Physics, vol.107, issue.8, pp.3032-3041, 1997. ,
DOI : 10.1063/1.474659
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.3210-3221, 1997. ,
DOI : 10.1063/1.474671
Ab initio study of ionic solutions by a polarizable continuum dielectric model, Chemical Physics Letters, vol.286, issue.3-4, pp.253-260, 1998. ,
DOI : 10.1016/S0009-2614(98)00106-7
A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons, The Journal of Chemical Physics, vol.20, issue.4, pp.722-725, 1952. ,
DOI : 10.1063/1.1700523
Molecular Orbital Theory of Orientation in Aromatic, Heteroaromatic, and Other Conjugated Molecules, J. Chem. Phys, vol.22, pp.1433-1442, 1954. ,
DOI : 10.1142/9789812795847_0002
Chemical reactivity and the concept of charge- and frontier-controlled reactions, Journal of the American Chemical Society, vol.90, issue.2, pp.223-234, 1968. ,
DOI : 10.1021/ja01004a002
Intermolecular orbital theory of the interaction between conjugated systems. I. General theory, Journal of the American Chemical Society, vol.90, issue.3, pp.543-552, 1968. ,
DOI : 10.1021/ja01005a001
Density-Functional Theory of the Electronic Structure of Molecules, Annual Review of Physical Chemistry, vol.46, issue.1, pp.701-728, 1995. ,
DOI : 10.1146/annurev.pc.46.100195.003413
Conceptual Density Functional Theory, Conceptual Density Functional Theory, pp.1793-1873, 2003. ,
DOI : 10.1021/cr990029p
URL : https://hal.archives-ouvertes.fr/hal-01187515
Chemical reactivity indexes in density functional theory, Journal of Computational Chemistry, vol.120, issue.1, pp.129-154, 1999. ,
DOI : 10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO;2-A
URL : https://hal.archives-ouvertes.fr/hal-00006867
A Correlation of Reaction Rates, Journal of the American Chemical Society, vol.77, issue.2, pp.334-338, 1955. ,
DOI : 10.1021/ja01607a027
Recent advances in the concept of hard and soft acids and bases, Journal of Chemical Education, vol.64, issue.7 ,
DOI : 10.1021/ed064p561
The principle of maximum hardness, Accounts of Chemical Research, vol.26, issue.5, pp.250-255, 1993. ,
DOI : 10.1021/ar00029a004
New measures of aromaticity: absolute hardness and relative hardness, Journal of the American Chemical Society, vol.111, issue.19, pp.7371-7379, 1989. ,
DOI : 10.1021/ja00201a014
Principle of maximum hardness, Principle of Maximum Hardness, pp.1854-1855, 1991. ,
DOI : 10.1021/ja00005a072
Hardness functional, The Journal of Physical Chemistry, vol.97, issue.16, pp.3939-3940, 1993. ,
DOI : 10.1021/j100118a003
Relationship between energy and hardness differences, Relationship between energy and hardness differences, pp.4059-4063, 1993. ,
DOI : 10.1021/j100118a021
Theoretical support for using the ??f(r) descriptor, Theoretical support for using the Delta f(r) descriptor », pp.342-346, 2006. ,
DOI : 10.1016/j.cplett.2006.05.003
The physical basis of the hard/soft acid/base principle », Faraday Discussions, pp.161-190, 2007. ,
HSAB principle, Journal of the American Chemical Society, vol.113, issue.5, pp.1855-1856, 1991. ,
DOI : 10.1021/ja00005a073
The Hard and Soft Acids and Bases Principle, The Journal of Physical Chemistry A, vol.101, issue.26, pp.4657-4659, 1997. ,
DOI : 10.1021/jp970643+
An elementary derivation of the hard/soft-acid/base principle, The Journal of Chemical Physics, vol.122, issue.14, p.141102, 2005. ,
DOI : 10.1063/1.1897374
Elucidating the hard/soft acid/base principle: A perspective based on half-reactions, The Journal of Chemical Physics, vol.124, issue.19, 2006. ,
DOI : 10.1063/1.2196882
The Fukui Function: A Key Concept Linking Frontier Molecular Orbital Theory and the Hard-Soft-Acid-Base Principle, J. Am. Chem. Soc, vol.117, pp.7756-7759, 1995. ,
Perturbative perspectives on the chemical reaction prediction problem, Perturbative Perspectives on the Chemical Reaction Prediction Problem, pp.520-534, 2005. ,
DOI : 10.1002/qua.20307
Density functional approach to frontier controlled reactions, Journal of the American Chemical Society, vol.109, issue.16, pp.4823-4825, 1987. ,
DOI : 10.1021/ja00250a012
An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function, The Journal of Physical Chemistry A, vol.109, issue.6, pp.1146-1151, 2005. ,
DOI : 10.1021/jp0462207
Electrophilicity Index, Journal of the American Chemical Society, vol.121, issue.9, pp.1922-1924, 1999. ,
DOI : 10.1021/ja983494x
Electrophilicity Index, Chemical Reviews, vol.106, issue.6, pp.2065-2091, 2006. ,
DOI : 10.1021/cr040109f
Jawed, « Indices for predicting the quality of leaving groups, Phys. Chem. Chem. Phys, vol.7, 1918. ,
Philicity:?? A Unified Treatment of Chemical Reactivity and Selectivity, The Journal of Physical Chemistry A, vol.107, issue.25, pp.4973-4975, 2003. ,
DOI : 10.1021/jp034707u
Uber die zuordnung von wellen funktionen und eigenwerten zu den einzelnen elektronen eines atom », Physica, pp.104-113, 1934. ,
« The Use of Global and Local Molecular Parameters for the Analysis of the Gas-Phase Basicity of Amines, J. Am. Chem. Soc, vol.108, pp.5708-5711, 1986. ,
On non-negativity of Fukui function indices, The Journal of Chemical Physics, vol.110, issue.17, pp.8236-8245, 1999. ,
DOI : 10.1063/1.478792
« On non-negativity of Fukui function indices II, J. Chem. Phys, vol.113, pp.1372-1379, 2000. ,
Critical thoughts on computing atom condensed Fukui functions, Critical thoughts on computing atom condensed Fukui functions, p.34102, 2007. ,
DOI : 10.1063/1.2749518
The path of chemical reactions - the IRC approach, Accounts of Chemical Research, vol.14, issue.12, pp.363-368, 1981. ,
DOI : 10.1021/ar00072a001
Reaction path following in mass-weighted internal coordinates, The Journal of Physical Chemistry, vol.94, issue.14, pp.5523-5527, 1990. ,
DOI : 10.1021/j100377a021
Hardness Profile and Activation Hardness for Rotational Isomerization Processes. 1. Application to Nitrous Acid and Hydrogen Persulfide, The Journal of Physical Chemistry, vol.99, issue.15, pp.5325-5330, 1995. ,
DOI : 10.1021/j100015a014
Hardness Profile and Activation Hardness for Rotational Isomerization Processes. 2. The Maximum Hardness Principle, The Journal of Physical Chemistry, vol.99, issue.34, pp.12730-12738, 1995. ,
DOI : 10.1021/j100034a008
Relations between Potential Energy, Electronic Chemical Potential, and Hardness Profiles, Relations between Potential Energy, Electronic Chemical Potential and Hardness Profiles, pp.4621-4627, 1997. ,
DOI : 10.1021/jp9638705
Energy, chemical potential and hardness profiles for the rotational isomerization of HOOH, HSOH and HSSH, Molecular Physics, vol.91, issue.1, pp.61-70, 1999. ,
DOI : 10.1016/0166-1280(94)80207-6
Hardness, Chemical Potential, and Valency Profiles of Molecules under Internal Rotations, The Journal of Physical Chemistry, vol.98, issue.37, pp.9143-9145, 1994. ,
DOI : 10.1021/j100088a009
Hardness Profiles of Some 1,2-Hydrogen Shift Reactions, The Journal of Physical Chemistry, vol.99, issue.20, pp.8121-8124, 1995. ,
DOI : 10.1021/j100020a039
Hardness and Chemical Potential Profiles for Some Open-Shell HAB ??? HBA Type Reactions. Ab Initio and Density Functional Study, The Journal of Physical Chemistry A, vol.102, issue.29 ,
DOI : 10.1021/jp9809888
Density-Functional Approach to Hardness Evaluation and Its Use in the Study of the Maximum Hardness Principle, Journal of the American Chemical Society, vol.120, issue.35, pp.9053-9058, 1998. ,
DOI : 10.1021/ja974149v
Correlation between Energy, Polarizability, and Hardness Profiles in the Isomerization Reaction of HNO and ClNO, The Journal of Physical Chemistry A, vol.105, issue.2, pp.442-450, 2001. ,
DOI : 10.1021/jp002350d
The Hammond Postulate and the Principle of Maximum Hardness in Some Intramolecular Rearrangement Reactions, The Journal of Physical Chemistry A, vol.103, issue.44, pp.8847-8852, 1999. ,
DOI : 10.1021/jp990576e
Woodward???Hoffmann Rule in the Light of the Principles of Maximum Hardness and Minimum Polarizability:?? DFT and Ab Initio SCF Studies, Journal of the American Chemical Society, vol.122, issue.2, pp.348-351, 2000. ,
DOI : 10.1021/ja992337a
Validity of the Minimum Polarizability Principle in Molecular Vibrations and Internal Rotations:?? An ab Initio SCF Study, Validity of the Minimum Polarizability Principle in Molecular Vibrations and Internal Rotations : Ab Initio SCF Studies, pp.9307-9312, 1999. ,
DOI : 10.1021/jp9918656
A theoretical study on the regioselectivity of Diels???Alder reactions using electrophilicity index, Journal of Molecular Structure: THEOCHEM, vol.763, issue.1-3, pp.133-144, 2006. ,
DOI : 10.1016/j.theochem.2006.01.022
Chemical reactivity patterns of [n]paracyclophanes, Chemical reactivity patterns of [n]paracyclophanes, pp.1-6, 2007. ,
DOI : 10.1016/j.theochem.2007.05.041
Minimum electrophilicity principle in photocycloaddition formation of oxetanes, Journal of Physical Organic Chemistry, vol.3, issue.7, pp.514-524, 2007. ,
DOI : 10.1002/poc.1193
Is there a minimum electrophilicity principle in chemical reactions? », Chin, J ,
Minimum electrophilicity principle in Lewis acid???base complexes of boron trihalides, Journal of Molecular Structure: THEOCHEM, vol.868, issue.1-3, pp.22-26, 2008. ,
DOI : 10.1016/j.theochem.2008.07.033
Variation of the Electrophilicity Index along the Reaction Path, The Journal of Physical Chemistry A, vol.107, issue.36, pp.7068-7072, 2003. ,
DOI : 10.1021/jp035435y
Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness, Physical Chemistry Chemical Physics, vol.25, issue.18 ,
DOI : 10.1039/b818534d
Absolute electronegativity and hardness: An analogy with classical electrostatics suggests an interpretation of the Parr ???electrophilicity index??? as a ???global energy index??? leading to the ???minimum electrophilicity principle???, Chemical Physics Letters, vol.458, issue.1-3, pp.231-234, 2008. ,
DOI : 10.1016/j.cplett.2008.04.087
Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness, The Journal of Physical Chemistry A, vol.103, issue.22, pp.4398-4403, 1999. ,
DOI : 10.1021/jp984187g
A new perspective on chemical and physical processes: the reaction force, Molecular Physics, vol.121, issue.19-22, pp.2619-2625, 2007. ,
DOI : 10.1021/jp062870u
Theoretical Study of the Double Proton Transfer in the CHX???XH??????CHX???XH (X = O, S) Complexes, Theoretical Study of the Double Proton Transfer in the CHX- XH?CHX-XH (X=O,S) Complexes, pp.995-1003, 2000. ,
DOI : 10.1021/jp993016o
The role of the reaction force to characterize local specific interactions that activate the intramolecular proton transfers in DNA basis, The Journal of Chemical Physics, vol.121, issue.15, pp.7096-7102, 2004. ,
DOI : 10.1063/1.1792091
deoxyadenosine in DNA by liquid chromatography/mass spectroscopy », Free Radic, Biol. Med, vol.30, pp.774-784, 2001. ,
Mass Spectrometric Assays for the Tandem Lesion 8,5???-Cyclo-2???-deoxyguanosine in Mammalian DNA, Biochemistry, vol.41, issue.11, pp.3703-3711, 2002. ,
DOI : 10.1021/bi016004d
Theoretical study of the tandem cross-linkage lesion in DNA, Chemical Physics Letters, vol.417, issue.4-6, pp.303-308, 2006. ,
DOI : 10.1016/j.cplett.2005.10.020
Radiation-induced formation of DNA intrastrand crosslinks between thymine and adenine bases: a theoretical approach, Organic & Biomolecular Chemistry, vol.124, issue.21, pp.3986-3992, 2006. ,
DOI : 10.1039/b609134b
Modeling Thymine Photodimerizations in DNA:?? Mechanism and Correlation Diagrams, Journal of the American Chemical Society, vol.129, issue.47, pp.14540-14541, 2007. ,
DOI : 10.1021/ja074734o
Ultrafast Deactivation Channel for Thymine Dimerization, Ultrafast Deactivation Channel for Thymine Dimerization, pp.10996-10997, 2007. ,
DOI : 10.1021/ja073628j
URL : http://hdl.handle.net/11858/00-001M-0000-0012-E2BD-F
Theoretical Insight into the Intrinsic Ultrafast Formation of Cyclobutane Pyrimidine Dimers in UV-Irradiated DNA: Thymine versus Cytosine, Theoretical Insight into the Intrinsic Ultrafast Formation of Cyclobutane Pyrimidine Dimers in UV-Irradiated DNA: Thymine versus Cytosine, pp.14096-14098, 2008. ,
DOI : 10.1021/jp806794x
Conical intersections and double excitations in time-dependent density functional theory, Conical intersection and double excitations in time-dependant density functional theory, pp.1039-1051, 2006. ,
DOI : 10.1002/(SICI)1097-461X(1999)75:1<55::AID-QUA6>3.0.CO;2-K
Reversible bending and helix geometry in a B- DNA dodecamer: CGCGAATTBRCGCG », Protein Data Bank, 1982. ,
Photochemistry and the Nucleic Acids, pp.1-272, 1990. ,
Repair of the three main types of bipyrimidine DNA photoproducts in human keratinocytes exposed to UVB and UVA radiations, DNA Repair, vol.4, issue.7, pp.836-844, 2005. ,
DOI : 10.1016/j.dnarep.2005.05.001
Inhomogeneous Electron Gas, Inhomogeneous Electron Gas, pp.864-871, 1964. ,
DOI : 10.1103/PhysRev.136.B864
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism, Physical Review B, vol.13, issue.10, pp.4274-4298, 1976. ,
DOI : 10.1103/PhysRevB.13.4274
Kohn theorem and non-v-representable densities », Physica A, pp.253-268, 1983. ,
(n,??*) State of Carbonyl Compounds:?? Interpretation Using Local Softness, The Journal of Organic Chemistry, vol.62, issue.18, pp.6404-6406, 1997. ,
DOI : 10.1021/jo970353p
ChemInform Abstract: A Hard-Soft Acid-Base and DFT Analysis of Singlet-Triplet Gaps and the Addition of Singlet Carbenes to Alkenes., ChemInform, vol.64, issue.3, pp.7061-7066, 1999. ,
DOI : 10.1002/chin.200003053
Dual descriptors within the framework of spin-polarized density functional theory, The Journal of Chemical Physics, vol.129, issue.6, p.64117, 2008. ,
DOI : 10.1063/1.2965594
Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in the [2+2] Photocycloaddition of Enones to Substituted Alkenes, of [2+2] Photocycloaddition Reactions of Acrolein with Olefins, pp.6335-6343, 2005. ,
DOI : 10.1021/jp050773f
Chemical reactivity in spin-polarized density functional theory, The Journal of Physical Chemistry, vol.92, issue.22, pp.6470-6474, 1988. ,
DOI : 10.1021/j100333a056
Spin-potential in Kohn-Sham theory, The Journal of Physical Chemistry, vol.96, issue.4, pp.1625-1630, 1992. ,
DOI : 10.1021/j100183a026
On the Stability of Half-Filled Shells, The Journal of Physical Chemistry, vol.100, issue.35, pp.14651-14654, 1996. ,
DOI : 10.1021/jp9603086
Singlet???Triplet Gaps and Spin Potentials, The Journal of Physical Chemistry A, vol.102, issue.18, pp.3134-3140, 1998. ,
DOI : 10.1021/jp972984t
Spin-Polarized Generalization of the Concepts of Electronegativity and Hardness and the Description of Chemical Binding, Journal of the American Chemical Society, vol.116, issue.9, pp.3943-3948, 1994. ,
DOI : 10.1021/ja00088a033
A Density Functional Treatment of Chemical Reactivity and the Associated Electronic Structure Principles in the Excited Electronic States, The Journal of Physical Chemistry A, vol.102, issue.48, pp.9944-9948, 1998. ,
DOI : 10.1021/jp982734s
Chemical Reactivity and Excited-State Density Functional Theory, The Journal of Physical Chemistry A, vol.103, issue.9, pp.1274-1275, 1999. ,
DOI : 10.1021/jp983821n
Molecular Reactivity in the Ground and Excited Electronic States through Density-Dependent Local and Global Reactivity Parameters, The Journal of Physical Chemistry A, vol.103, issue.43, pp.8691-8699, 1999. ,
DOI : 10.1021/jp991214+
Excitation Energies from Time-Dependent Density-Functional Theory, Physical Review Letters, vol.76, issue.8, pp.1212-1215, 1996. ,
DOI : 10.1103/PhysRevLett.76.1212
URL : http://arxiv.org/pdf/cond-mat/0001154v1.pdf
Quantum fluid density functional theory of time-dependent phenomena: Ion-atom collisions, Chemical Physics Letters, vol.148, issue.6, pp.550-556, 1988. ,
DOI : 10.1016/0009-2614(88)80329-4
« Density-functional and hydrodynamical approach to ion-atom collision through a new generalized nonlinear Schrödinger equation, Phys. Rev. A Int. J. Quantum. Chem, vol.39, issue.41, pp.1696-1713, 1989. ,
Time-dependent quantum fluid dynamics of the photoionization of the He atom under an intense laser field, International Journal of Quantum Chemistry, vol.24, issue.6, pp.707-732, 1995. ,
DOI : 10.1002/qua.560560608
Dynamics of Chemical Reactivity Indices for a Many-Electron System in Its Ground and Excited States, The Journal of Physical Chemistry A, vol.101, issue.42, pp.7893-7900, 1997. ,
DOI : 10.1021/jp971408u
Quantum fluid density functional theory of time-dependent processes, International Journal of Quantum Chemistry, vol.136, issue.3, pp.279-291, 1998. ,
DOI : 10.1002/(SICI)1097-461X(1998)69:3<279::AID-QUA7>3.0.CO;2-S
Variational Density-Functional Theory for an Individual Excited State, Physical Review Letters, vol.83, issue.21, pp.4361-4364, 1999. ,
DOI : 10.1103/PhysRevLett.83.4361
Simplified Models for Hardness Kernel and Calculations of Global Hardness, The Journal of Physical Chemistry A, vol.101, issue.37, pp.6991-6997, 1997. ,
DOI : 10.1021/jp971263r
A Theoretical Perspective on the Bond Length Rule of Grochala, Albrecht, and Hoffmann, The Journal of Physical Chemistry A, vol.104, issue.11, pp.2211-2220, 2000. ,
DOI : 10.1021/jp9935079
Understanding the Woodward???Hoffmann Rules by Using Changes in Electron Density, Chemistry - A European Journal, vol.106, issue.29, pp.8240-8247, 2007. ,
DOI : 10.1002/chem.200700365