| Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions A Krishtal, D Sinha, A Genova, M Pavanello Journal of Physics: Condensed Matter 27 (18), 183202, 2015 | 96 | 2015 |
| A Hirshfeld partitioning of polarizabilities of water clusters A Krishtal, P Senet, M Yang, C Van Alsenoy The Journal of chemical physics 125 (3), 2006 | 87 | 2006 |
| An extension of the Hirshfeld method to open shell systems using fractional occupations D Geldof, A Krishtal, F Blockhuys, C Van Alsenoy Journal of Chemical Theory and Computation 7 (5), 1328-1335, 2011 | 57 | 2011 |
| The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy A Olasz, K Vanommeslaeghe, A Krishtal, T Veszprémi, C Van Alsenoy, ... The Journal of chemical physics 127 (22), 2007 | 57 | 2007 |
| Subsystem real-time time dependent density functional theory A Krishtal, D Ceresoli, M Pavanello The Journal of chemical physics 142 (15), 2015 | 51 | 2015 |
| Accurate interaction energies at density functional theory level by means of an efficient dispersion correction A Krishtal, K Vanommeslaeghe, A Olasz, T Veszprémi, C Van Alsenoy, ... The Journal of chemical physics 130 (17), 2009 | 49 | 2009 |
| Bonding Study in All-Metal Clusters Containing Al4 Units M Mandado, A Krishtal, C Van Alsenoy, P Bultinck, JM Hermida-Ramón The Journal of Physical Chemistry A 111 (46), 11885-11893, 2007 | 49 | 2007 |
| eQE: An open‐source density functional embedding theory code for the condensed phase A Genova, D Ceresoli, A Krishtal, O Andreussi, RA DiStasio Jr, ... International Journal of Quantum Chemistry 117 (16), e25401, 2017 | 43 | 2017 |
| Effect of hydrogen bonds on polarizability of a water molecule in (H 2 O) N (N= 6, 10, 20) isomers F Yang, X Wang, M Yang, A Krishtal, C Van Alsenoy, P Delarue, P Senet Physical Chemistry Chemical Physics 12 (32), 9239-9248, 2010 | 43 | 2010 |
| Dipeptidyl α-fluorovinyl Michael acceptors: Synthesis and activity against cysteine proteases K Steert, I El-Sayed, P Van der Veken, A Krishtal, C Van Alsenoy, ... Bioorganic & medicinal chemistry letters 17 (23), 6563-6566, 2007 | 41 | 2007 |
| Influence of structure on the polarizability of hydrated methane sulfonic acid clusters A Krishtal, P Senet, C Van Alsenoy Journal of Chemical Theory and Computation 4 (12), 2122-2129, 2008 | 35 | 2008 |
| Variation of ion polarizability from vacuum to hydration: Insights from Hirshfeld partitioning BA Bauer, TR Lucas, A Krishtal, C Van Alsenoy, S Patel The Journal of Physical Chemistry A 114 (34), 8984-8992, 2010 | 33 | 2010 |
| Local softness, softness dipole, and polarizabilities of functional groups: Application to the side chains of the 20 amino acids A Krishtal, P Senet, C Van Alsenoy The Journal of chemical physics 131 (4), 2009 | 32 | 2009 |
| Effect of structural parameters on the polarizabilities of methanol clusters: A hirshfeld study A Krishtal, P Senet, C Van Alsenoy Journal of Chemical Theory and Computation 4 (3), 426-434, 2008 | 30 | 2008 |
| Evaluating London dispersion interactions in DFT: A nonlocal anisotropic Buckingham–Hirshfeld model A Krishtal, D Geldof, K Vanommeslaeghe, CV Alsenoy, P Geerlings Journal of Chemical Theory and Computation 8 (1), 125-134, 2012 | 22 | 2012 |
| Importance of anisotropy in the evaluation of dispersion interactions A Krishtal, K Vannomeslaeghe, D Geldof, C Van Alsenoy, P Geerlings Physical Review A—Atomic, Molecular, and Optical Physics 83 (2), 024501, 2011 | 22 | 2011 |
| Origin of the size-dependence of the polarizability per atom in heterogeneous clusters: the case of AlP clusters A Krishtal, P Senet, C Van Alsenoy The Journal of chemical physics 133 (15), 2010 | 19 | 2010 |
| Revealing electronic open quantum systems with subsystem TDDFT A Krishtal, M Pavanello The Journal of Chemical Physics 144 (12), 2016 | 18 | 2016 |
| FOHI-D: An iterative Hirshfeld procedure including atomic dipoles D Geldof, A Krishtal, F Blockhuys, C Van Alsenoy The Journal of Chemical Physics 140 (14), 2014 | 17 | 2014 |
| Partitioning of higher multipole polarizabilities: numerical evaluation of transferability D Geldof, A Krishtal, P Geerlings, C Van Alsenoy The Journal of Physical Chemistry A 115 (45), 13096-13103, 2011 | 17 | 2011 |
Patrick SenetProfessor of PhysicsEmail verificata su u-bourgogne.fr