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
228 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
187 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
155 2019 Electronic and geometrical structure of rutile surfaces P Reinhardt, BA Hess
Physical Review B 50 (16), 12015, 1994
126 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
64 2008 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
62 2000 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
60 2001 Adsorption of CO on P Reinhardt, M Causa, CM Marian, BA He
Physical Review B 54 (20), 14812, 1996
51 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
45 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
42 1997 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
41 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
41 2003 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
40 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
40 1999 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
36 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
35 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
33 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
31 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
28 1998 On the mass independent isotope fractionation in ozone P Reinhardt, F Robert
Chemical Physics 513, 287-294, 2018
20 * 2018 