Alisa Krishtal
TitleCited byYear
A Hirshfeld partitioning of polarizabilities of water clusters
A Krishtal, P Senet, M Yang, C Van Alsenoy
The Journal of chemical physics 125 (3), 034312, 2006
712006
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), 174101, 2009
462009
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
442015
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), 224105, 2007
412007
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
392011
Bonding Study in All-Metal Clusters Containing Al4 Units
M Mandado, A Krishtal, C Van Alsenoy, P Bultinck, JM Hermida-Ramon
The Journal Of Physical Chemistry A 111 (46), 11885-11893, 2007
392007
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
342007
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
332010
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
292010
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
282008
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
272008
Importance of anisotropy in the evaluation of dispersion interactions
A Krishtal, K Vannomeslaeghe, D Geldof, C Van Alsenoy, P Geerlings
Physical Review A 83 (2), 024501, 2011
192011
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), 044312, 2009
192009
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, 2011
172011
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), 154310, 2010
152010
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), 144104, 2014
122014
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
112017
Subsystem real-time time dependent density functional theory
A Krishtal, D Ceresoli, M Pavanello
The Journal of chemical physics 142 (15), 154116, 2015
112015
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
82011
Revealing electronic open quantum systems with subsystem TDDFT
A Krishtal, M Pavanello
The Journal of chemical physics 144 (12), 124118, 2016
72016
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Articles 1–20