PUBLICATIONS

2010

D. Urankar, B. Pinter, A. Pevec, F. De Proft, I. Turel, J. Košmrlj, Click-Triazole N2 Coordination to Transition-Metal Ions Is Assisted by a Pendant Pyridine Substituent, lnorg. Chem. 2010, 49, 4820-4829. doi:10.1021/ic902354e

M. Torrent-Sucarrat, F. De Proft, P. W. Ayers, P. Geerlings, On the applicability of local softness and hardness, Phys. Chem. Chem. Phys. 2010, 12, 1072-1080. doi:10.1039/B919471A

P. Šimon, F. de Proft, R. Jambor, A. Růžička, L. Dostál, Monomeric Organoantimony(I) and Organobismuth(I) Compounds Stabilized by an NCN Chelating Ligand: Syntheses and Structures, Angew. Chem. Int. Ed. 2010, 49, 5468-5471. doi:10.1002/anie.201002209

N. Sablon, F. D. Proft, P. W. Ayers, P. Geerlings, Computing Second-Order Functional Derivatives with Respect to the External Potential, J. Chem. Theory Comput. 2010, 6, 3671-3680. doi:10.1021/ct1004577

N. Sablon, R. Mastalerz, F. De Proft, P. Geerlings, M. Reiher, Relativistic effects on the Fukui function, Theor. Chem. Acc. 2010, 127, 195-202. doi:10.1007/s00214-009-0722-x

N. Sablon, F. De Proft, P. Geerlings, The linear response kernel of conceptual DFT as a measure of electron delocalisation, Chem. Phys. Lett. 2010, 498, 192-197. doi:10.1016/j.cplett.2010.08.031

N. Sablon, F. De Proft, P. Geerlings, The Linear Response Kernel: Inductive and Resonance Effects Quantified, J. Phys. Chem. Lett. 2010, 1, 1228-1234. doi:10.1021/jz1002132

G. Roos, P. Geerlings, J. Messens, The conserved active site tryptophan of thioredoxin has no effect on its redox properties, Protein Sci. 2010, 19, 190-194. doi:10.1002/pro.269

M. J. G. Peach, F. De Proft, D. J. Tozer, Negative Electron Affinities from DFT: Fluorination of Ethylene, J. Phys. Chem. Lett. 2010, 1, 2826-2831. doi:10.1021/jz101052q

S. Osuna, M. Torrent-Sucarrat, M. Solà, P. Geerlings, C. P. Ewels, G. V. Lier, Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination, J. Phys. Chem. C 2010, 114, 3340-3345. doi:10.1021/jp908887n

J. Moens, R. Seidel, P. Geerlings, M. Faubel, B. Winter, J. Blumberger, Energy Levels and Redox Properties of Aqueous Mn2+/3+ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation, J. Phys. Chem. B 2010, 114, 9173-9182. doi:10.1021/jp101527v

J. Moens, F. D. Proft, P. Geerlings, A density functional theory study on ligand additive effects on redox potentials, Phys. Chem. Chem. Phys. 2010, 12, 13174-13174. doi:10.1039/c0cp00667j

N. H. March, T. Gál, I. A. Howard, Differential equation for the Dirac single-particle first-order density matrix in terms of the ground-state electron density, Phys. Rev. A 2010, 81. doi:10.1103/PhysRevA.81.064503

P. Jaque, J. V. Correa, F. De Proft, A. Toro-Labbé, P. Geerlings, Regaining the Woodward-Hoffmann rules for chelotropic reactions via conceptual DFT, Can. J. Chem. 2010, 88, 858-865. doi:10.1139/V10-049

S. Janssens, P. Bultinck, A. Borgoo, C. Van Alsenoy, P. Geerlings, Alternative Kullback−Leibler Information Entropy for Enantiomers, J. Phys. Chem. A 2010, 114, 640-645. doi:10.1021/jp9081883

I. A. Howard, N. H. March, The role of the von Weizsäcker kinetic energy gradient term in independent harmonically confined fermions for arbitrary two-dimensional closed-shell occupancy, J. Phys. A: Math. Theor. 2010, 43, 195301-195301. doi:10.1088/1751-8113/43/19/195301

M. Glerup, V. Krstic, C. P. Ewels, M. Holzinger, G. Van Lier, Doping of Carbon Nanotubes. In Doped Nanomaterials and Nanodevices, Chen, W., Ed. American Scientific Publishers: 2010; Vol. 3.

T. Gál, P. Geerlings, Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory, J. Chem. Phys. 2010, 133, 144105-144105. doi:10.1063/1.3467898

T. Gál, P. Geerlings, Derivative of the Lieb definition for the energy functional of density-functional theory with respect to the particle number and the spin number, Phys. Rev. A 2010, 81. doi:10.1103/PhysRevA.81.032512

X.-T. Feng, J.-G. Yu, R.-Z. Liu, M. Lei, W.-H. Fang, F. D. Proft, S. Liu, Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin, J. Phys. Chem. A 2010, 114, 6342-6349. doi:10.1021/jp102607d

D. H. Ess, S. Liu, F. De Proft, Density Functional Steric Analysis of Linear and Branched Alkanes, J. Phys. Chem. A 2010, 114, 12952-12957. doi:10.1021/jp108577g

L. Dostál, R. Jambor, A. Růžička, R. Jirásko, E. Černošková, L. Beneš, F. d. Proft, [2 + 2] Cycloaddition of Carbon Disulfide to NCN-Chelated Organoantimony(III) and Organobismuth(III) Sulfides: Evidence for Terminal Sb−S and Bi−S Bonds in Solution, Organometallics 2010, 29, 4486-4490. doi:10.1021/om100613x

F. De Vleeschouwer, P. Jaque, P. Geerlings, A. Toro-Labbé, F. De Proft, Regioselectivity of Radical Additions to Substituted Alkenes: Insight from Conceptual Density Functional Theory, J. Org. Chem. 2010, 75, 4964-4974. doi:10.1021/jo100503e

F. De Vleeschouwer, F. De Proft, P. Geerlings, Conceptual density functional theory based intrinsic radical stabilities: Application to substituted silylenes and p-benzynes, J. Mol. Struct. : THEOCHEM 2010, 943, 94-102. doi:10.1016/j.theochem.2009.11.004

W. Chen, M. Glerup, V. Krstic, C. P. Ewels, M. Holzinger, G. Van Lier, Doping of Carbon Nanotubes. American Scientific Publishers: 2010; Vol. 3.

L. G. Bulusheva, Y. V. Fedoseeva, A. V. Okotrub, E. Flahaut, I. P. Asanov, V. O. Koroteev, A. Yaya, C. P. Ewels, A. L. Chuvilin, A. Felten, G. Van Lier, D. V. Vyalikh, Stability of Fluorinated Double-Walled Carbon Nanotubes Produced by Different Fluorination Techniques, Chem. Mater. 2010, 22, 4197-4203. doi:10.1021/cm100677c

A. Borgoo, O. Scharf, G. Gaigalas, M. Godefroid, Multiconfiguration electron density function for the ATSP2K-package, Comput. Phys. Commun. 2010, 181, 426-439. doi:10.1016/j.cpc.2009.10.014

S. Bogatko, J. Moens, P. Geerlings, Cooperativity in Al3+Hydrolysis Reactions from Density Functional Theory Calculations, J. Phys. Chem. A 2010, 114, 7791-7799. doi:10.1021/jp102787e

S. Bogatko, E. Cauët, J. Moens, P. Geerlings, Equilibrium properties of aqueous metal aqua-/hydroxo species, Proc.15th Intern. Conf. Heavy metals, Gdansk, Poland 2010.