Liste de publications Peter Reinhardt

Publications (avec comité de lecture)

L'auteur assurant (ou ayant assuré) la correspondance est souligné.
  1. M. Schick, J. Schäfer, K. Kalki, G. Ceballos, P. Reinhardt, H. Hoffschulz, K. Wandelt, ``Miscibility within monolayer Ag-Cu films on Ru(0001)'', Surf. Sci. , 287/288 (1993) 960

  2. J. Schäfer, P. Reinhardt, H. Hoffschulz, K. Wandelt, ``Indirect Determination of Miscibility Properties of Monolayer Alloy Films by Simulation of Thermal Desorption Spectra: Ag-Cu/Ru(0001)'', Surf. Sci. , 313 (1994) 83

  3. P. Reinhardt, B. A. Heß, ``Electronic and Geometrical Structure of Rutile Surfaces'', Phys. Rev. B, 50 (1994) 12015

  4. P. Reinhardt, B. A. Heß, M. Causà, ``Electronic and Geometrical Structure of Bulk Rutile studied with Hartree-Fock and Density Functional Methods'', Int. J. Quant. Chem. , 58 (1996) 297

  5. P. Reinhardt, M. Causà, C. M. Marian, B. A. Heß, ``Adsorption of CO on TiOi2 (110) studied by means of a cluster model surrounded by multipoles obtained from slab calculations'', Phys. Rev. B, 54 (1996) 14812

  6. A. Povill, J. Rubio, P. Reinhardt, J. -P. Malrieu, ``Direct Determination of Localized Hartree-Fock Orbitals as a step towards N scaling procedures'', J. Chem. Phys. , 107 (1997) 10044

  7. P. Reinhardt, J. -P. Malrieu, ``On the Perturbative Estimates of the Correlation Energy from Localized Orbitals in Periodic Systems'', J. Chem. Phys. , 109 (1998) 7632

  8. M. Albrecht, P. Reinhardt, J. -P. Malrieu, ``Correlation Corrections to the Excited States of Periodic Systems Employing Wannier-type Orbitals'', Theor. Chem. Acc. , 100 (1998) 241

  9. P. Reinhardt, M. -P. Habas, I. de P. R. Moreira, F. Illas, ``On the Magnetic Coupling in the Weak Ferromagnet CuF2'', Phys. Rev. B, 59 (1999) 1016

  10. P. Reinhardt, J. -P. Malrieu, ``Correlation Energies Obtained from Symmetry-Adapted vs. Symmetry-Broken Hartree-Fock Solutions in a Model Delocalized 1D System'', J. Chem. Phys. , 110 (1999) 755

  11. P. Reinhardt, I. de P. R. Moreira, C. de Graaf, F. Illas, R. Dovesi, ``Detailed Ab-initio analysis of the magnetic coupling in CuF2'', Chem. Phys. Lett. , 319 (2000) 625

  12. R. Baxter, P. Reinhardt, N. Lopez, F. Illas, ``The extent of relaxation of the alpha-Al2O3 (0001) surface and the reliability of empirical potentials'', Surf. Sci, 445 (2000) 448

  13. P. Reinhardt, ``Dressed CEPA methods for Periodic Systems'', Theor. Chem. Accounts, 104 (2000) 426

  14. J. R. B. Gomes, I. de P. R. Moreira, P. Reinhardt, A. Wander, B. G. Searle, N. M. Harrison, F. Illas, ``The structural Relaxation of the alpha-Al2O3 (0001) surface -- An Investigation of Potential Errors'', Chem. Phys. Lett. , 341 (2001) 412

  15. J. Langlet, J. Caillet, J. Bergès, P. Reinhardt, ``Comparison of two ways to decompose intermolecular interactions for hydrogen-bonded dimer systems'', J. Chem. Phys. , 118 (2003) 6157 (repris dans le journal virtuel Virtual Journal of Biological Physics Research Volume 5, Issue 7)

  16. P. Reinhardt, ``The decomposition of intermolecular interaction energies in localized orbitals -- critical analysis and an invariance'', Chem. Phys. Lett. , 370 (2003) 338

  17. J. Langlet, J. Bergès, P. Reinhardt, ``Decomposition of intermolecular interactions: comparison between SAPT and density-functional decompositions'', Theochem - J. Mol. Struct, 685 (2004) 43

  18. J. Langlet, J. Bergès, P. Reinhardt, ``An interesting property of the PW91 functional'', Chem. Phys. Letters, 396 (2004) 10

  19. J. P. Piquemal, G. Andrès Cisneros, P. Reinhardt, N. Gresh, T. A. Darden, ``Towards a force field based on density fitting'', J. Chem. Phys. , 124 (2006) 104101

  20. avec le LEME (MNHN): E. Tronche, P. Reinhardt, S. Moustefaoui, N. Guilhaumou, F. Robert, ``Melt inclusions in olivine crystals from chondrules: new insights from nanoscale concentration profiles in the Semarkona chondrite'', C. R. Geosciences, 339 (2007) 667

  21. P. Asselin, B. Madebene, P. Soulard, P. Reinhardt, M. E. Alikhani, ``Evidence of an isomeric pair in furan. . . HCl: Fourier transform infrared spectroscopy and ab initio calculations'', J. Chem. Phys. , 128 (2008) 244301

  22. P. Reinhardt, J. -P. Piquemal, A. Savin, ``Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis'', J. Comp. Theor. Chem. , 4(2008) 2020 hal-02126818v1

  23. P. Reinhardt, H. Zhang, J. Ma, J. -P. Malrieu, ``A local contracted treatment of single and double excitations'', J. Chem. Phys, 129 (2008) 164106 hal-00952623v1

  24. H. Zhang, J. -P. Malrieu, P. Reinhardt, J. Ma, ``Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples'', J. Chem. Phys. , 132 (2010) 034108 hal-00865823v1

  25. J. C. Wu, J-P. Piquemal, R. Chaudret, P. Reinhardt, P. Ren, ``Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field'', J. Chem. Theor. Comp., 6 (2010) 2059-2070 hal-02126833v1

  26. B. Silvi, P. Reinhardt, ``Localization and Localizability in Quantum Organic Chemistry: Localized orbitals and localization functions'', Current Organic Chemistry, 15 (2011) 3555-3565

  27. Y. Marrocchi, B. Marty, P. Reinhardt, F. Robert, ``Adsorption of xenon ions onto defects in organic surfaces: Implications for the origin and the nature of organics in primitive meteorites'', Geochimica et Geochimica Acta, 75 (2011) 6255-6266

  28. E. Chermak, B. Mussard, J. G. Angyan, P. Reinhardt, ``Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework'', Chem. Phys. Lett. , 550 (2012) 162-169 hal-01137697v3

  29. P. Reinhardt, F. Robert, ``Mass-independent isotope fractionation in ozone'', Earth and Planet. Sci. Lett. , 368 (2013) 195-203

  30. A. Marzouk, H. Bolvin, P. Reinhardt, L. Manceron, J.P. Perchard, B. Tremblay, M.E. Alikhani, ``A Combined Experimental and Theoretical Study of the Ti2O + N2 Reaction'', J.Phys.Chem. A, 118 (2014) 561-572 hal-00937338v1

  31. P. Chaquin, C. Gutlé, P. Reinhardt, ``Liaison(s) chimique(s) : Forces ou énergie ? En tout cas, électrostatique !'', Actualité Chimique, No 384, avril 2014, 29-37

  32. B. Mussard, P. Reinhardt, J. Angyan, J. Toulouse, ``Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights'', J.Chem.Phys. 142 (2015) 154123 hal-01141968v2

  33. P. Reinhardt, ``Sur un spectre de Radium'', Actualité Chimique, No 403, janvier 2016, 43

  34. F. Weber, C. Müller, B. Paulus, P. Reinhardt, ``Calculation of Zn, Cd, Hg adsorption on graphene with incremental CCSD(T) and range-separated hybrid DFT'', Mol.Phys., 114 (2016) 1098-1109 hal-01323725v1

  35. F. Robert, S. Derenne, G. Lombardi, K. Hassouni, A. Michau, P. Reinhardt, R. Duhamel, A. Gonzalez, K. Biron, ``Hydrogen isotope fractionation in methane plasma: (Cosmo)chemical implications'', Proc.Nat.Acad.Sci., 114 (2017) 870-874, doi: 10.1073/pnas.1615767114 hal-01502191v1

  36. P. Chaquin, P. Reinhardt, ``Deformation forces in promolecules revisited: binding of homonuclear diatomic molecules and calculation of stretching vibrational frequencies in diatomic and larger systems'', Comp. Theor. Chem., 1096 (2016) 33-39 hal-01383197v1

  37. S. Amara, N. Tchouar, P. Reinhardt, A.A. Othman, ``Study of the structure, the electronic and spectral properties of D-glucaro-di- lactones'', J.King Saud Univ. - Sciences, 31 (2019) 427-433 en ligne

  38. P. Reinhardt, F. Robert, ``On the mass-independent isotope fractionation in ozone'', Chem.Phys.A, 513 (2018) 287-294

  39. P. Reinhardt, J. Toulouse, A. Savin, ``Range-separated density-functional theory applied to the beryllium dimer and trimer'', Theor.Chem.Acc., 137 (2018) 168 en ligne hal-01879159v1

  40. P. Reinhardt, S. Lebègue, P. Surján, ``Editorial: in memoriam János G. Ángyán (1956 - 2017)'', Theor.Chem.Acc., (2018), en ligne hal-02151776, v1

  41. F. Robert, L. Baraut-Guinet, P. Cartigny, P. Reinhardt, ``An experimental test for the mass independent isotopic fractionation mechanism proposed for ozone'', Chemical Physics, 523, (2019), 191-197

  42. Y. Garniron, T. Applencourt, K. Gasperich, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J.-P. Malrieu, M. Véril, M. Caffarel, P.-F. Loos, E. Giner, A. Scemama, ``Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs '', J. Chem. Theory Comput. 15 (2019) 3591-3609 hal-02045595v1

  43. F Robert, R Tartèse, G Lombardi, P Reinhardt, M Roskosz, B Doisneau, Z Deng, M Chaussidon, ``Mass-Independent Fractionation of Titanium Isotopes and its Cosmochemical Implications'', Nature Astronomy, 4 (2020) 762–768 DOI

  44. F Robert, P. Reinhardt, R Tartèse, ``Mass-Independent Fractionation of Titanium Isotopes'', Chemical Physics, 540 (2021) 110970 HAL

  45. P. Reinhardt, I.V. Popov, A.L. Tchougréeff ``Minimum Atomic Parameter basis sets for elements 1 to 54 in a Hartree-Fock setting'', Int. J. Quantum Chemistry, 121 (2021) e26687

  46. P. Reinhardt, I.V. Popov, A.L. Tchougréeff ``Spatial distribution of atomic electronic density for elements 1 to 54 as coming from a Hartree-Fock treatment within the minimum atomic parameters (MAP) paradigm'', Int. J. Quantum Chemistry, 121 (2021) e26690 preprint

  47. A.L. Tchougréeff, P. Reinhardt, ``Orbitaliă atomică Bungeniană ac Kogaensiă angulō Frobenianō cum orbitalibus Moscoviae-Aquisgranae-Parisiorum Lutetiae (MAP) dictis investigată'', / ``Atomic orbital bases of Bunge and Koga studied by Frobenius products with Moscow-Aachen-Paris (MAP) orbitals'', Журнал физической химии/Russian Journal of Physical Chemistry A, 96 (2022) 1976-1985 preprint

  48. F. Robert, P. Reinhardt ``Mass Independent Isotopic Fractionation: a key to plasma chemistry'', Chemical Physics Impacts, 4 (2022) 100073

  49. Andreas Heßelmann, Emmanuel Giner, Peter Reinhardt, Peter J. Knowles, Hans-Joachim Werner, and Julien Toulouse, ``A density-fitting implementation of the density-based basis-set correction method'', Journal of Computational Chemistry submitted

Conference Proceedings et articles invités

  1. P. Reinhardt, J. -P. Malrieu, A. Povill, J. Rubio, ``Localized Orbitals in Nonmetallic Ring Systems'', Int. J. Quant. Chem. , 70 (1998) 167: Int. Congress on Quantum Chemistry, Atlanta (Géorgie, U. S. A. ), et Gainesville (Floride, U. S. A. ), 1997

  2. P. Reinhardt, ``Dressed second-order Epstein-Nesbet perturbation theory in localized orbitals -- Consequences of orbital delocalization for the BSSE correction in dimer systems'', Theor. Chem. Account, 116 (2006) 655: congrès organisé en honneur de J. -P. Malrieu à Lagrasse, 2005

  3. N. Berkaïne, P. Reinhardt, M. E. Alikhani, ``Metal (Ti, Zr, Hf) insertion in the C-H bond of methane: manifestation of an agostic interaction'', Chem. Phys. , 343 (2008) 241: volume dédié Mme le professeur S. Peyerimhoff, Bonn

  4. V. Staemmler, P. Reinhardt, F. Allouti, M. E. Alikhani, ``A theoretical study of the electronic structure of the Co2O2 molecule'', Chem. Phys. , 349 (2008) 83: volume dédié M le professeur H. Lischka, Vienne

  5. P. Reinhardt, Ph. E. Hoggan, ``Cusps and derivatives for wave-functions expanded in Slater orbitals: a density study'', Int. J. Quant. Chem. , 109 (2009) 3191-3198

  6. P. Reinhardt, J. -P. Piquemal, ``New intermolecular benchmark calculations on the water dimer: SAPT and supermolecular post-Hartree-Fock approaches'', Int. J. Quant. Chem. , 109 (2009) 3259-3267 hal-02126824v1

  7. J. Toulouse, M. Caffarel, P. Reinhardt, P. E. Hoggan, C. J. Umrigar, ``Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet n to pi* (CO) transition in acrolein'', In P. E. E. Hoggan, E. J. J. Brändas, J. Maruani, P. Piecuch, G. Delgado-Barrio (eds. ), Advances in the Theory of Quantum Systems in Chemistry and Physics (Springer Netherlands), Progress in Theoretical Chemistry and Physics, B22 (2012) 345-353 hal-00550057v1

  8. P. Reinhardt, J. Toulouse, R. Assaraf, C. J. Umrigar, P. E. Hoggan, ``Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: the case of hydrogen rings'', in ``Advances in Quantum Monte Carlo'', eds. S. Tanaka, S. M. Rothstein, W. A. Lester (jr. ), Vol 1094 (2011) 53-63 hal-00609374v1

  9. P. Reinhardt, ``A possible valence-bond approach to symmetry-adapted perturbation theory'', Comp. Theor. Chem., 1116 (2017) 174 - 183,
    Preprint hal-01490423v1

Chapitre d'ouvrage

  1. G. A. Cisneros, T. A. Darden, N. Gresh, P. Reinhardt, O. Parisel, J. Pilmé, J. -P. Piquemal, ``Modern Design of next generation polarizable force fields from ab initio computations: beyond point charges'', in ``Multi-scale Quantum Models for Biocatalysis'' for the Book Series ``Challenges and Advances in Computational Chemistry and Physics'', 7 (ed. D. M. York and T. -S. Lee, 2009)

Travaux non-publiés, amenant à des diplômes

  1. Diplomarbeit (mémoire fin d'études) : ``Monte-Carlo-Simulationen zur Thermischen Desorptions-Spektroskopie'' (Simulations Monte-Carlo pour modéliser la Spectroscopie à Désorption Thérmique), université de Bonn, Allemagne, 1990

  2. Thèse de doctorat : ``Ab-initio Untersuchungen an periodischen Strukturen am Beispiel von Rutilflächen'' (Calculs ab-initio sur des structures périodiques -- exemple: les surfaces de rutile), université de Bonn, Allemagne, 1995

  3. Mémoire de l'habilitation à diriger la recherche : ``Interactions locales et leur calcul dans des systèmes quantiques étendus'', soutenu le 26 novembre 2004


Peter Reinhardt 2019-06-10