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Peter Reinhardt

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Publications

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A density-fitting implementation of the density-based basis-set correction method

Andreas Hesselmann , Emmanuel Giner , Peter Reinhardt , Peter Knowles , Hans-Joachim Werner
Journal of Computational Chemistry, In press, ⟨10.1002/jcc.27325⟩
Journal articles hal-04210752v2
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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⟩
Journal articles hal-03606701v1
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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⟩
Journal articles hal-03913100v1

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⟩
Journal articles hal-04051911v1
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Mass-independent fractionation of titanium isotopes

Francois Robert , Peter Reinhardt , Romain Tartèse
Chemical Physics, 2021, 540, ⟨10.1016/j.chemphys.2020.110970⟩
Journal articles hal-03042901v1

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⟩
Journal articles hal-04051922v1
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Mass-independent fractionation of titanium isotopes and its cosmochemical implications

François Robert , Romain Tartese , Guillaume Lombardi , Peter Reinhardt , Mathieu Roskosz
Nature Astronomy, 2020, ⟨10.1038/s41550-020-1043-1⟩
Journal articles insu-02898345v1
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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⟩
Journal articles hal-04021223v1
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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⟩
Journal articles hal-02181696v1
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Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Yann Garniron , Thomas Applencourt , Kevin Gasperich , Anouar Benali , Anthony Ferté
Journal of Chemical Theory and Computation, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩
Journal articles hal-02045595v1

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⟩
Journal articles hal-04039861v1
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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, inPress
Journal articles hal-01879159v1
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A possible valence-bond approach to symmetry-adapted perturbation theory

P. Reinhardt
Computational and Theoretical Chemistry, 2017, ⟨10.1016/j.comptc.2017.03.008⟩
Journal articles hal-01490423v1

Hydrogen isotope fractionation in methane plasma

François Robert , Sylvie Derenne , Guillaume Lombardi , Khaled Hassouni , Armelle Michau
Proceedings of the National Academy of Sciences of the United States of America, 2017, 114 (5), pp.870-874. ⟨10.1073/pnas.1615767114⟩
Journal articles hal-01502191v1
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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⟩
Journal articles hal-01323725v1
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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⟩
Journal articles hal-01383197v1
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Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights.

Bastien Mussard , Peter Reinhardt , Janos Angyan , Julien Toulouse
Journal of Chemical Physics, 2015, pp.00. ⟨10.1063/1.4918710⟩
Journal articles hal-01141968v2

A Combined Experimental and Theoretical Study of the Ti2 + N2O Reaction.

A. Marzouk , Hélène Bolvin , P. Reinhardt , L. Manceron , J. P. Perchard
Journal of Physical Chemistry A, 2014, 118 (3), pp.561-72. ⟨10.1021/jp406479n⟩
Journal articles hal-00937338v1
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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⟩
Journal articles hal-01137697v3

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
Journal of Chemical Physics, 2010, 132 (3), pp.034108/1-034108/13. ⟨10.1063/1.3292605⟩
Journal articles hal-00865823v1

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⟩
Journal articles hal-02126833v1

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⟩
Journal articles hal-02126824v1

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⟩
Journal articles hal-02126818v1

A local contracted treatment of single and double excitations

Peter Reinhardt , H. Zhang , Jean-Paul Malrieu
Journal of Chemical Physics, 2008, 129 (16), pp.164106. ⟨10.1063/1.2996126⟩
Journal articles hal-00952623v1

Towards a force field based on density fitting

Nohad Gresh , J.-P. Piquemal , G. Andres Cisneros , P. Reinhardt , T.A. Darden
Journal of Chemical Physics, 2006, 124, pp.104101
Journal articles hal-00494627v1
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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⟩
Book sections hal-00609374v1
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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⟩
Book sections 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. Reinhardt
Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications, Springer Netherlands, pp.137-172, 2009
Book sections hal-02127328v1