Peter Reinhardt
Peter Reinhardt
LCT, Department of Chemistry, Sorbonne University
Verified email at - Homepage
Cited by
Cited by
Towards a force field based on density fitting
JP Piquemal, GA Cisneros, P Reinhardt, N Gresh, TA Darden
The Journal of chemical physics 124 (10), 2006
Polarizable molecular dynamics simulation of Zn (II) in water using the AMOEBA force field
JC Wu, JP Piquemal, R Chaudret, P Reinhardt, P Ren
Journal of chemical theory and computation 6 (7), 2059-2070, 2010
Quantum package 2.0: An open-source determinant-driven suite of programs
Y Garniron, T Applencourt, K Gasperich, A Benali, A Ferté, J Paquier, ...
Journal of chemical theory and computation 15 (6), 3591-3609, 2019
Electronic and geometrical structure of rutile surfaces
P Reinhardt, BA Hess
Physical Review B 50 (16), 12015, 1994
Fragment-Localized Kohn− Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis
P Reinhardt, JP Piquemal, A Savin
Journal of Chemical Theory and Computation 4 (12), 2020-2029, 2008
The structural relaxation of the α-Al2O3 (0 0 0 1)–an investigation of potential errors
JRB Gomes, I de PR Moreira, P Reinhardt, A Wander, BG Searle, ...
Chemical physics letters 341 (5-6), 412-418, 2001
The extent of relaxation of the α-Al2O3 (0001) surface and the reliability of empirical potentials
R Baxter, P Reinhardt, N López, F Illas
Surface science 445 (2-3), 448-460, 2000
Adsorption of CO on (110) studied by means of a cluster model surrounded by multipoles obtained from slab calculations
P Reinhardt, M Causŕ, CM Marian, BA He
Physical Review B 54 (20), 14812, 1996
Adsorption of xenon ions onto defects in organic surfaces: Implications for the origin and the nature of organics in primitive meteorites
Y Marrocchi, B Marty, P Reinhardt, F Robert
Geochimica et Cosmochimica Acta 75 (20), 6255-6266, 2011
Direct determination of localized Hartree–Fock orbitals as a step toward N scaling procedures
J Rubio, A Povill, JP Malrieu, P Reinhardt
The Journal of chemical physics 107 (23), 10044-10050, 1997
Detailed ab-initio analysis of the magnetic coupling in CuF2
P Reinhardt, I De PR Moreira, C De Graaf, R Dovesi, F Illas
Chemical Physics Letters 319 (5-6), 625-630, 2000
Magnetic coupling in the weak ferromagnet
P Reinhardt, MP Habas, R Dovesi, I de PR Moreira, F Illas
Physical Review B 59 (2), 1016, 1999
Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
B Mussard, P Reinhardt, JG Ángyán, J Toulouse
The Journal of chemical physics 142 (15), 2015
Comparison of two ways to decompose intermolecular interactions for hydrogen-bonded dimer systems
J Langlet, J Caillet, J Berges, P Reinhardt
The Journal of chemical physics 118 (14), 6157-6166, 2003
Electronic and geometrical structure of bulk rutile studied with Hartree‐Fock and density functional methods
P Reinhardt, BA Hess, M Causá
International journal of quantum chemistry 58 (3), 297-306, 1996
New intermolecular benchmark calculations on the water dimer: SAPT and supermolecular post‐Hartree–Fock approaches
P Reinhardt, JP Piquemal
International Journal of Quantum Chemistry 109 (14), 3259-3267, 2009
Metal (Ti, Zr, Hf) insertion in the C–H bond of methane: manifestation of an agostic interaction
N Berkaı, P Reinhardt, ME Alikhani
Chemical Physics 343 (2-3), 241-249, 2008
Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework
E Chermak, B Mussard, JG Angyan, P Reinhardt
Chemical Physics Letters 550, 162-169, 2012
On the perturbative estimates of the correlation energy from localized orbitals in periodic systems
P Reinhardt, JP Malrieu
The Journal of chemical physics 109 (17), 7632-7643, 1998
Design of next generation force fields from AB initio computations: Beyond Point Charges Electrostatics
GA Cisneros, TA Darden, N Gresh, J Pilmé, P Reinhardt, O Parisel, ...
Multi-scale Quantum Models for Biocatalysis: Modern Techniques and …, 2009
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