PUBLICATIONS

2008

F. De Vleeschouwer, V. V. Speybroeck, M. Waroquier, P. Geerlings, F. De Proft, An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities, J. Org. Chem. 2008, 73, 9109-9120. doi:10.1021/jo802018b

G. Van Lier, C. P. Ewels, P. Geerlings, Automated determination of chemical functionalisation addition routes based on magnetic susceptibility and nucleus independent chemical shifts, Comput. Phys. Commun. 2008, 179, 165-170. doi:10.1016/j.cpc.2008.01.030

M. Torrent-Sucarrat, P. Salvador, M. Solà, P. Geerlings, The hardness kernel as the basis for global and local reactivity indices, J. Comput. Chem. 2008, 29, 1064-1072. doi:10.1002/jcc.20866

M. Torrent-Sucarrat, F. De Proft, P. Geerlings, P. W. Ayers, Do the Local Softness and Hardness Indicate the Softest and Hardest Regions of a Molecule?, Chem. Eur. J. 2008, 14, 8652-8660. doi:10.1002/chem.200800570

A. M. Teale, F. De Proft, D. J. Tozer, Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity, J. Chem. Phys. 2008, 129, 044110-044110. doi:10.1063/1.2961035

P. Švec, Z. Padělková, Z. Černošek, F. De Proft, A. Růžička, The differences in solid state structures of C,N-chelated nbutyltin(IV) fluorides, J. Organomet. Chem. 2008, 693, 2937-2941. doi:10.1016/j.jorganchem.2008.06.010

A. Soncini, A. M. Teale, T. Helgaker, F. De Proft, D. J. Tozer, Maps of current density using density-functional methods, J. Chem. Phys. 2008, 129, 074101-074101. doi:10.1063/1.2969104

Y. Sato, M. Ootsubo, G. Yamamoto, G. Van Lier, M. Terrones, S. Hashiguchi, H. Kimura, A. Okubo, K. Motomiya, B. Jeyadevan, T. Hashida, K. Tohji, Super-Robust, Lightweight, Conducting Carbon Nanotube Blocks Cross-Linked by De-fluorination, ACS Nano 2008, 2, 348-356. doi:10.1021/nn700324z

B. Safi, J. Mertens, K. Kersemans, P. Geerlings, A critical quantum chemical and experimental study of the potentiality of direct labeling of the CN group with [99mTc(CO)3]+ or [186/188Re(CO)3]+ in CN containing biomolecules, Nucl. Med. Biol. 2008, 35, 747-753. doi:10.1016/j.nucmedbio.2008.06.003

B. Pintér, F. De Proft, T. Veszprémi, P. Geerlings, Theoretical Study of the Orientation Rules in Photonucleophilic Aromatic Substitutions, J. Org. Chem. 2008, 73, 1243-1252. doi:10.1021/jo701392m

E. A. Pidko, P. Mignon, P. Geerlings, R. A. Schoonheydt, R. A. van Santen, A Periodic DFT Study of N2O4 Disproportionation on Alkali-Exchanged Zeolites X, J. Phys. Chem. C 2008, 112, 5510-5519. doi:10.1021/jp077063p

J. Moens, P. Jaque, F. De Proft, P. Geerlings, The Study of Redox Reactions on the Basis of Conceptual DFT Principles: EEM and Vertical Quantities, J. Phys. Chem. A 2008, 112, 6023-6031. doi:10.1021/jp711652a

P. Mignon, E. A. Pidko, R. A. Van Santen, P. Geerlings, R. A. Schoonheydt, Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4 on Alkali-Cation-Exchanged Zeolite Y, Chem. Eur. J. 2008, 14, 5168-5177. doi:10.1002/chem.200701799

M. Mareschal, P. Geerlings, Preface, Comput. Phys. Commun. 2008, 179, xi-xii. doi:10.1016/j.cpc.2008.02.001

P. Jaque, A. Toro-Labbé, P. Politzer, P. Geerlings, Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction, Chem. Phys. Lett. 2008, 456, 135-140. doi:10.1016/j.cplett.2008.03.054

S. Janssens, A. Borgoo, C. V. Alsenoy, P. Geerlings, Information Theoretical Study of Chirality: Enantiomers with One and Two Asymmetric Centra, J. Phys. Chem. A 2008, 112, 10560-10569. doi:10.1021/jp711895t

I. A. Howard, K. D. Sen, A. Borgoo, P. Geerlings, Characterization of the Chandrasekhar correlated two-electron wavefunction using Fisher, Shannon and statistical complexity information measures, Phys. Lett. A 2008, 372, 6321-6324. doi:10.1016/j.physleta.2008.07.080

I. A. Howard, N. H. March, L. M. Nieto, Momentum distribution, x-ray scattering factor, and off-diagonal electron density generated by a bare Coulomb potential in the nonrelativistic limit of a large number of closed shells, Phys. Rev. A 2008, 77. doi:10.1103/PhysRevA.77.032504

B. Hajgató, M. S. Deleuze, D. J. Tozer, F. De Proft, A benchmark theoretical study of the electron affinities of benzene and linear acenes, J. Chem. Phys. 2008, 129, 084308-084308. doi:10.1063/1.2967182

P. Geerlings, F. De Proft, Conceptual DFT: the chemical relevance of higher response functions, Phys. Chem. Chem. Phys. 2008, 10, 3028-3028. doi:10.1039/b717671f

P. Geerlings, Conceptual Density Functional Theory: Towards an Alternative Understanding of Non-Covalent Interactions, Theory of Chemical Reactivity" P.K.Chattareaj Editor, Taylor and Francis 2008, 395-417.

T. Fievez, N. Sablon, F. De Proft, P. W. Ayers, P. Geerlings, Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor, J. Chem. Theory Comput. 2008, 4, 1065-1072. doi:10.1021/ct800027e

C. P. Ewels, H. El Cheikh, I. Suarez-Martinez, G. Van Lier, Oxidation and reactivity of nitrogen- and phosphorus-doped heterofullerenes, Phys. Chem. Chem. Phys. 2008, 10, 2145-2145. doi:10.1039/b801116h

L. Dostál, R. Jambor, A. Růžička, A. Lyčka, J. Brus, F. De Proft, Synthesis and Structure of Organoantimony(III) Compounds Containing Antimony−Selenium and −Tellurium Terminal Bonds, Organometallics 2008, 27, 6059-6062. doi:10.1021/om800945g

F. De Proft, P. K. Chattaraj, P. W. Ayers, M. Torrent-Sucarrat, M. Elango, V. Subramanian, S. Giri, P. Geerlings, Initial Hardness Response and Hardness Profiles in the Study of Woodward-Hoffmann Rules for Electrocyclizations, J. Chem. Theory Comput. 2008, 4, 595-602. doi:10.1021/ct700289p

E. Chamorro, P. Pérez, M. Duque, F. De Proft, P. Geerlings, Dual descriptors within the framework of spin-polarized density functional theory, J. Chem. Phys. 2008, 129, 064117-064117. doi:10.1063/1.2965594

C. Cárdenas, F. De Proft, E. Chamorro, P. Fuentealba, P. Geerlings, Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness, J. Chem. Phys. 2008, 128, 034708-034708. doi:10.1063/1.2819239

M. Calatayud, F. Tielens, F. De Proft, Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices, Chem. Phys. Lett. 2008, 456, 59-63. doi:10.1016/j.cplett.2008.03.007

L. Broeckaert, J. Moens, G. Roos, F. De Proft, P. Geerlings, Intrinsic Nucleofugality Scale within the Framework of Density Functional Reactivity Theory, J. Phys. Chem. A 2008, 112, 12164-12171. doi:10.1021/jp802846q

A. Borgoo, D. J. Tozer, P. Geerlings, F. De Proft, Influence of confinement on atomic and molecular reactivity indicators in DFT, Phys. Chem. Chem. Phys. 2008, 10, 1406-1406. doi:10.1039/b716727j

A. Borgoo, P. Geerlings, K. D. Sen, Electron density and Fisher information of Dirac-Fock atoms, Phys. Lett. A 2008, 372, 5106-5109. doi:10.1016/j.physleta.2008.05.072

C. Amovilli, N. H. March, I. A. Howard, Á. Nagy, Exact Hamiltonian for an analytic correlated ground-state wave function for He-like ions, Phys. Lett. A 2008, 372, 4053-4056. doi:10.1016/j.physleta.2007.11.075

C. Amovilli, I. A. Howard, N. H. March, Analytic inhomogeneous electron liquid and its density for model spin-compensated two-electron atomic ions with Coulomb confinement: an exact nonrelativistic Hamiltonian, Phys. Chem. Liq. 2008, 46, 238-241. doi:10.1080/00319100701713715