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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
Article dans une revue
hal-04210752v2
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Mass Independent Isotopic Fractionation: a key to plasma chemistry
François Robert
,
Peter Reinhardt
Article dans une revue
hal-03913100v1
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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⟩
Article dans une revue
hal-03606701v1
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Minimum atomic parameter basis sets for elements 1–54 in a Hartree–Fock setting
Peter Reinhardt
,
Ilya Popov
,
Andrei Tchougréeff
Article dans une revue
hal-04051922v1
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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
Article dans une revue
hal-04051911v1
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Mass-independent fractionation of titanium isotopes
Francois Robert
,
Peter Reinhardt
,
Romain Tartèse
Article dans une revue
hal-03042901v1
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Mass-independent fractionation of titanium isotopes and its cosmochemical implications
François Robert
,
Romain Tartese
,
Guillaume Lombardi
,
Peter Reinhardt
,
Mathieu Roskosz
Article dans une revue
insu-02898345v1
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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
Article dans une revue
hal-02045595v1
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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
Article dans une revue
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
Article dans une revue
hal-02181696v1
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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
Article dans une revue
hal-01879159v1
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On the mass independent isotope fractionation in ozone
Peter Reinhardt
,
François Robert
Article dans une revue
hal-04039861v1
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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⟩
Article dans une revue
hal-01502191v1
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A possible valence-bond approach to symmetry-adapted perturbation theory
P. Reinhardt
Article dans une revue
hal-01490423v1
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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
Article dans une revue
hal-01383197v1
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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
Article dans une revue
hal-01323725v1
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Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights.
Bastien Mussard
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Peter Reinhardt
,
Janos Angyan
,
Julien Toulouse
Article dans une revue
hal-01141968v2
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A Combined Experimental and Theoretical Study of the Ti2 + N2O Reaction.
A. Marzouk
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Hélène Bolvin
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P. Reinhardt
,
L. Manceron
,
J. P. Perchard
Article dans une revue
hal-00937338v1
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Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework.
E Chermak
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Peter Reinhardt
,
Bastien Mussard
,
Janos Angyan
Article dans une revue
hal-01137697v3
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Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field
Johnny Wu
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Jean-Philip Piquemal
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Robin Chaudret
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Peter Reinhardt
,
Pengyu Ren
Article dans une revue
hal-02126833v1
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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
Article dans une revue
hal-00865823v1
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New intermolecular benchmark calculations on the water dimer: SAPT and supermolecular post-Hartree-Fock approaches
P. Reinhardt
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J-P. Piquemal
Article dans une revue
hal-02126824v1
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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
Article dans une revue
hal-02126818v1
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A local contracted treatment of single and double excitations
Peter Reinhardt
,
H. Zhang
,
Jean-Paul Malrieu
Article dans une revue
hal-00952623v1
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Towards a force field based on density fitting
Nohad Gresh
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J.-P. Piquemal
,
G. Andres Cisneros
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P. Reinhardt
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T.A. Darden
Journal of Chemical Physics, 2006, 124, pp.104101
Article dans une revue
hal-00494627v1
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