| 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 | 227 | 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 | 190 | 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 | 160 | 2019 |
| Electronic and geometrical structure of rutile surfaces P Reinhardt, BA Hess Physical Review B 50 (16), 12015, 1994 | 127 | 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 | 66 | 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 | 61 | 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 | 58 | 2000 |
| Adsorption of CO on (110) studied by means of a cluster model surrounded by multipoles obtained from slab calculations P Reinhardt, M Causa, CM Marian, BA He Physical Review B 54 (20), 14812, 1996 | 50 | 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 | 47 | 2011 |
| 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 | 42 | 2003 |
| 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 | 42 | 1999 |
| 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 |
| 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 | 41 | 2000 |
| 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 | 37 | 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 |
| 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 | 33 | 2012 |
| 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 |
| 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 | 29 | 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 | 21 | 2009 |
