Peter Reinhardt

Publications

Article dans une revue (29)

Mass-dependent and independent isotopic fractionation in ozone — theoretical modeling of experimental data Peter Reinhardt,François Robert Chemical Physics Impact, 2026, 12, pp.101022. ⟨10.1016/j.chphi.2026.101022⟩ Article dans une revue hal-05524544v1
Site-specific D-H exchange of amino acids under asteroidal hydrothermal conditions Yuanyuan He,Flavio Siro Brigiano,Michel Sablier,Nadezda Khodorova,David Boulesteixet al. Geochimica et Cosmochimica Acta, 2025, 396, pp.170-181. ⟨10.1016/j.gca.2025.03.017⟩ Article dans une revue hal-05133605v1
How are valence electrons distributed in hyperlithiated carbon clusters? an answer from the electron localization function topology esmail alikhani,Bruno Madebène,Julien Pilmé,Peter Reinhardt Journal of Structural Chemistry, 2025, ⟨10.1007/s11224-025-02703-3⟩ Article dans une revue hal-05460346v1
A density-fitting implementation of the density-based basis-set correction method Andreas Hesselmann,Emmanuel Giner,Peter Reinhardt,Peter Knowles,Hans-Joachim Werneret al. Journal of Computational Chemistry, In press, ⟨10.1002/jcc.27325⟩ Article dans une revue hal-04210752v2
Mass Independent Isotopic Fractionation: a key to plasma chemistry François Robert,Peter Reinhardt Chemical Physics Impact, 2022, 4, pp.100073. ⟨10.1016/j.chphi.2022.100073⟩ Article dans une revue hal-03913100v1
Atomic orbital bases of Bunge and Koga studied by Frobenius products with Moscow-Aachen-Paris (MAP) orbitals Andrei Tchougréeff,Peter Reinhardt Russian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii, 2022, 96, pp.1976-1985. ⟨10.1134/S0036024422090278⟩ Article dans une revue hal-03606701v1
Minimum atomic parameter basis sets for elements 1–54 in a Hartree–Fock setting Peter Reinhardt,Ilya Popov,Andrei Tchougréeff International Journal of Quantum Chemistry, 2021, 121 (16), pp.e26687. ⟨10.1002/qua.26687⟩ Article dans une revue hal-04051922v1
Mass-independent fractionation of titanium isotopes Francois Robert,Peter Reinhardt,Romain Tartèse Chemical Physics, 2021, 540, ⟨10.1016/j.chemphys.2020.110970⟩ Article dans une revue hal-03042901v1
Spatial distribution of atomic electronic density for elements 1–54 as coming from a Hartree–Fock treatment within the minimum atomic parameters paradigm Peter Reinhardt,Ilya Popov,Andrei Tchougréeff International Journal of Quantum Chemistry, 2021, 121 (17), pp.e26690. ⟨10.1002/qua.26690⟩ Article dans une revue hal-04051911v1
Mass-independent fractionation of titanium isotopes and its cosmochemical implications François Robert,Romain Tartese,Guillaume Lombardi,Peter Reinhardt,Mathieu Roskoszet al. Nature Astronomy, 2020, ⟨10.1038/s41550-020-1043-1⟩ Article dans une revue insu-02898345v1
An experimental test for the mass independent isotopic fractionation mechanism proposed for ozone François Robert,Lambert Baraut-Guinet,Pierre P. Cartigny,Peter Reinhardt Chemical Physics, 2019, 523, pp.191-197. ⟨10.1016/j.chemphys.2019.03.024⟩ Article dans une revue hal-02181696v1
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs Yann Garniron,Thomas Applencourt,Kevin Gasperich,Anouar Benali,Anthony Fertéet al. Journal of Chemical Theory and Computation, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩ Article dans une revue hal-02045595v1
Study of the structure, the electronic and spectral properties of D-glucaro-dilactones Sarah Amara,Noureddine Tchouar,Peter Reinhardt,Adil A Othman Journal of King Saud University - Science, 2019, 31 (4), pp.427-433. ⟨10.1016/j.jksus.2017.09.005⟩ Article dans une revue hal-04021223v1
Range-separated density-functional theory applied to the beryllium dimer and trimer Peter Reinhardt,Julien Toulouse,Andreas Savin Theoretical Chemistry Accounts: Theory, Computation, and Modeling, In press Article dans une revue hal-01879159v1
Editorial: in memoriam János G. Ángyán (1956–2017) P. Reinhardt,S. Lebègue,P. Surján Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), pp.175. ⟨10.1007/s00214-018-2364-3⟩ Article dans une revue hal-04039557v1
On the mass independent isotope fractionation in ozone Peter Reinhardt,François Robert Chemical Physics, 2018, 513, pp.287-294. ⟨10.1016/j.chemphys.2018.07.040⟩ Article dans une revue hal-04039861v1
Hydrogen isotope fractionation in methane plasma François Robert,Sylvie Derenne,Guillaume Lombardi,Khaled Hassouni,Armelle Michauet al. Proceedings of the National Academy of Sciences of the United States of America, 2017, 114 (5), pp.870-874. ⟨10.1073/pnas.1615767114⟩ Article dans une revue hal-01502191v1
A possible valence-bond approach to symmetry-adapted perturbation theory P. Reinhardt Computational and Theoretical Chemistry, 2017, ⟨10.1016/j.comptc.2017.03.008⟩ Article dans une revue hal-01490423v1
Calculation of Zn, Cd, Hg adsorption on graphene with incremental CCSD(T) and range-separated hybrid DFT* Fabian Weber,Carsten Müller,Beate Paulus,Peter Reinhardt Molecular Physics, 2016, 114 (7-8), pp.1098-1109. ⟨10.1080/00268976.2015.1137644⟩ Article dans une revue hal-01323725v1
Deformation forces in promolecules revisited: Binding of homonuclear diatomic molecules and calculation of stretching vibrational frequencies in diatomic and larger systems Patrick Chaquin,Peter Reinhardt Computational and Theoretical Chemistry, 2016, 1096, pp.33 - 39. ⟨10.1016/j.comptc.2016.09.031⟩ Article dans une revue hal-01383197v1
Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights. Bastien Mussard,Peter Reinhardt,Janos Angyan,Julien Toulouse The Journal of Chemical Physics, 2015, pp.00. ⟨10.1063/1.4918710⟩ Article dans une revue hal-01141968v2
A Combined Experimental and Theoretical Study of the Ti2 + N2O Reaction. A. Marzouk,Hélène Bolvin,P. Reinhardt,L. Manceron,J. P. Perchardet al. Journal of Physical Chemistry A, 2014, 118 (3), pp.561-72. ⟨10.1021/jp406479n⟩ Article dans une revue hal-00937338v1
Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework. E Chermak,Peter Reinhardt,Bastien Mussard,Janos Angyan Chemical Physics Letters, 2012, 10.1016/j.cplett.2012.08.073. ⟨10.1016/j.cplett.2012.08.073⟩ Article dans une revue hal-01137697v3
Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field Johnny Wu,Jean-Philip Piquemal,Robin Chaudret,Peter Reinhardt,Pengyu Ren Journal of Chemical Theory and Computation, 2010, 6 (7), pp.2059-2070. ⟨10.1021/ct100091j⟩ Article dans une revue hal-02126833v1
Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples. Hongjiang Zhang,Jean-Paul Malrieu,Peter Reinhardt,Jing Ma The Journal of Chemical Physics, 2010, 132 (3), pp.034108/1-034108/13. ⟨10.1063/1.3292605⟩ Article dans une revue hal-00865823v1
New intermolecular benchmark calculations on the water dimer: SAPT and supermolecular post-Hartree-Fock approaches P. Reinhardt,J-P. Piquemal International Journal of Quantum Chemistry, 2009, 109 (14), pp.3259-3267. ⟨10.1002/qua.22299⟩ Article dans une revue istex hal-02126824v1
A local contracted treatment of single and double excitations Peter Reinhardt,H. Zhang,Jean-Paul Malrieu The Journal of Chemical Physics, 2008, 129 (16), pp.164106. ⟨10.1063/1.2996126⟩ Article dans une revue hal-00952623v1
Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis Peter Reinhardt,Jean-Philip Piquemal,Andreas Savin Journal of Chemical Theory and Computation, 2008, 4 (12), pp.2020-2029. ⟨10.1021/ct800242n⟩ Article dans une revue hal-02126818v1
Towards a force field based on density fitting Nohad Gresh,J.-P. Piquemal,G. Andres Cisneros,P. Reinhardt,T.A. Darden The Journal of Chemical Physics, 2006, 124, pp.104101 Article dans une revue hal-00494627v1

Pré-publication, Document de travail (2)

Minimum Atomic Parameter basis sets for elements 1 to 54 in a Hartree-Fock setting Peter Reinhardt,Ilya Popov,Andrei L Tchougréeff 2021 Pré-publication, Document de travail hal-03135064v1
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. Peter Reinhardt,Ilya Popov,Andrei L Tchougréeff 2021 Pré-publication, Document de travail hal-03135069v1

Chapitre d'ouvrage (3)

Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen rings Peter Reinhardt,Julien Toulouse,Roland Assaraf,C. J. Umrigar,Philip E. Hoggan S. Tanaka, S. M. Rothstein, and W. A. Lester, Jr. Advances in Quantum Monte Carlo, ACS, pp.53, 2012, ACS Symposium Series, Vol. 1094, ⟨10.1021/bk-2012-1094.ch005⟩ Chapitre d'ouvrage hal-00609374v1
Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet n to pi* (CO) transition in acrolein Julien Toulouse,Michel Caffarel,Peter Reinhardt,Philip E. Hoggan,C. J. Umrigar P. E. Hoggan, J. Maruani, P. Piecuch, G. Delgado-Barrio and E. J. Brandas. Advances in the Theory of Quantum Systems in Chemistry and Physics, Springer, pp.343-351, 2011, Progress in Theoretical Chemistry and Physics, Vol. 22, ⟨10.1007/978-94-007-2076-3⟩ Chapitre d'ouvrage hal-00550057v1
Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics G.A. Cisneros,T.A. Darden,N. Gresh,J. Pilme,P. Reinhardtet al. Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications, Springer Netherlands, pp.137-172, 2009 Chapitre d'ouvrage hal-02127328v1