
Peter Reinhardt
31
Documents
Publications
Publications
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Minimum Atomic Parameter basis sets for elements 1 to 54 in a Hartree-Fock setting2021
Pré-publication, Document de travail
hal-03135064
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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.2021
Pré-publication, Document de travail
hal-03135069
v1
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Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen ringsS. 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-00609374
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Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet n to pi* (CO) transition in acroleinP. 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-00550057
v1
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Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges ElectrostaticsMulti-scale Quantum Models for Biocatalysis: Modern Techniques and Applications, Springer Netherlands, pp.137-172, 2009
Chapitre d'ouvrage
hal-02127328
v1
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