PUBLICATIONS

2012

W. Yang, A. J. Cohen, F. De Proft, P. Geerlings, Analytical evaluation of Fukui functions and real-space linear response function, J. Chem. Phys. 2012, 136, 144110-144110. doi:10.1063/1.3701562

T. Verstraelen, E. Pauwels, F. De Proft, V. Van Speybroeck, P. Geerlings, M. Waroquier, Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides, J. Chem. Theory Comput. 2012, 8, 661-676. doi:10.1021/ct200512e

K. Van Laer, L. Buts, N. Foloppe, D. Vertommen, K. Van Belle, K. Wahni, G. Roos, L. Nilsson, L. M. Mateos, M. Rawat, N. A. J. van Nuland, J. Messens, Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria, Mol. Microbiol. 2012, 86, 787-804. doi:10.1111/mmi.12030

N. Van den Brande, F. Demir, P. Geerlings, B. Mele, G. Van Lier, G. Van Assche, Looking at bulk-heterojunction organic photovoltaics from two viewpoints: Morphology development and charge transfer, Proc. SPIE 2012, 8435, 40-40. doi:10.1117/12.923561

F. Tielens, M. M. Islam, G. Skara, F. De Proft, T. Shishido, S. Dzwigaj, Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups?, Microporous Mesoporous Mater. 2012, 159, 66-73. doi:10.1016/j.micromeso.2012.02.046

T. Svoboda, R. Jambor, A. Růžička, R. Jirásko, A. Lyčka, F. De Proft, L. Dostál, Reactivity of NCN-Chelated (NCN = C6H3-2,6-(CH2NMe2)2) Antimony(III) and Bismuth(III) Oxides toward Oxides of Arsenic, Organometallics 2012, 31, 1725-1729. doi:10.1021/om201025d

P. Šimon, R. Jambor, A. Růžička, A. Lyčka, F. De Proft, L. Dostál, Monomeric organoantimony(iii) sulphide and selenide with terminal Sb-E bond (E = S, Se). Synthesis, structure and theoretical consideration, Dalton Trans. 2012, 41, 5140-5140. doi:10.1039/c2dt30146f

V. Shapovalov, T. Fievez, A. T. Bell, A Theoretical Study of Methanol Oxidation Catalyzed by Isolated Vanadia Clusters Supported on the (101) Surface of Anatase, J. Phys. Chem. C 2012, 116, 18728-18735. doi:10.1021/jp302862q

J. J. Serrano-Pérez, F. de Vleeschouwer, F. De Proft, D. Mendive-Tapia, M. J. Bearpark, M. A. Robb, How the Conical Intersection Seam Controls Chemical Selectivity in the Photocycloaddition of Ethylene and Benzene, J. Org. Chem. 2012, 78, 1874-1886. doi:10.1021/jo3017549

R. A. Schoonheydt, P. Geerlings, E. A. Pidko, R. A. van Santen, The framework basicity of zeolites, J. Mater. Chem. 2012, 22, 18705-18705. doi:10.1039/c2jm31366a

N. Sablon, F. De Proft, M. Solà, P. Geerlings, The linear response kernel of conceptual DFT as a measure of aromaticity, Phys. Chem. Chem. Phys. 2012, 14, 3960-3960. doi:10.1039/c2cp23372j

B. Pinter, N. Nagels, W. A. Herrebout, F. De Proft, Halogen Bonding from a Hard and Soft Acids and Bases Perspective: Investigation by Using Density Functional Theory Reactivity Indices, Chem. Eur. J. 2012, 19, 519-530. doi:10.1002/chem.201202567

B. Pinter, T. Fievez, F. M. Bickelhaupt, P. Geerlings, F. De Proft, On the origin of the steric effect, Phys. Chem. Chem. Phys. 2012, 14, 9846. doi:10.1039/c2cp41090g

F. J. Martín-Martínez, S. Fias, G. Van Lier, F. De Proft, P. Geerlings, Electronic Structure and Aromaticity of Graphene Nanoribbons, Chem. Eur. J. 2012, 18, 6183-6194. doi:10.1002/chem.201103977

A. Krishtal, D. Geldof, K. Vanommeslaeghe, C. Van Alsenoy, P. Geerlings, Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham - Hirshfeld Model, J. Chem. Theory Comput. 2012, 8, 125-134. doi:10.1021/ct200718y

S. Knippenberg, B. Hajgató, The band 12 issue of norbornane: A study of higher shake-up states, Spectrochim. Acta A Mol. Biomol. Spectrosc. 2012, 88, 102-110. doi:10.1016/j.saa.2011.12.008

K. Kersemans, N. Sablon, P. Geerlings, J. Mertens, Establishment of a kinetic model for the intramolecular catalyzed hydrolysis of [18 F]-benzylfluoride containing amino acid analogues by linking experimental and DFT studies, Int. J. Chem. Kinet. 2012, 44, 705-711. doi:10.1002/kin.20720

O. E. Kasende, J. T. Muya, L. Broeckaert, G. Maes, P. Geerlings, Theoretical Study of the Regioselectivity of the Interaction of 3-Methyl-4-pyrimidone and 1-Methyl-2-pyrimidone with Lewis Acids, J. Phys. Chem. A 2012, 116, 8608-8614. doi:10.1021/jp3038158

M. Huzak, B. Hajgató, M. S. Deleuze, Benchmark theoretical study of the ionization energies, electron affinities and singlet-triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene, Chem. Phys. 2012, 406, 55-64. doi:10.1016/j.chemphys.2012.08.003

R. W. A. Havenith, F. De Proft, L. W. Jenneskens, P. W. Fowler, Relativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals, Phys. Chem. Chem. Phys. 2012, 14, 9897-9897. doi:10.1039/c2cp40647k

B. Hajgató, F. Morini, M. S. Deleuze, Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics, Theor. Chem. Acc. 2012, 131. doi:10.1007/s00214-012-1244-5

B. Hajgató, S. Güryel, Y. Dauphin, J.-M. Blairon, H. E. Miltner, G. Van Lier, F. De Proft, P. Geerlings, Theoretical Investigation of the Intrinsic Mechanical Properties of Single- and Double-Layer Graphene, J. Phys. Chem. C 2012, 116, 22608-22618. doi:10.1021/jp307469u

B. Hajgató, M. S. Deleuze, Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation, Chem. Phys. Lett. 2012, 553, 6-10. doi:10.1016/j.cplett.2012.10.015

P. Geerlings, P. W. Ayers, A. Toro-Labbé, P. K. Chattaraj, F. De Proft, The Woodward-Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory, Acc. Chem. Res. 2012, 45, 683-695. doi:10.1021/ar200192t

C. Gatti, P. Macchi, P. A. Johnson, L. J. Bartolotti, P. w. Ayers, T. Fievez, P. Geerlings, Charge density and chemical reactions: a unified view from Conceptual DFT. Springer Netherlands: 2012; pp 715-764.

M. S. Deleuze, M. Huzak, B. Hajgató, Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies … or a hype for materials scientists?, J. Mol. Model. 2012, 19, 2699-2714. doi:10.1007/s00894-012-1517-x

F. De Vleeschouwer, W. Yang, D. N. Beratan, P. Geerlings, F. De Proft, Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives, Phys. Chem. Chem. Phys. 2012, 14, 16002-16002. doi:10.1039/c2cp42623d

F. De Vleeschouwer, P. Geerlings, F. De Proft, Radical electrophilicities in solvent, Theor. Chem. Acc. 2012, 131. doi:10.1007/s00214-012-1245-4

J. V. Correa, P. Jaque, P. Geerlings, A. Toro-Labbé, Electronic activity in chelotropic and cycloaddition reactions, Int. J. Quantum Chem. 2012, 112, 2142-2153. doi:10.1002/qua.23192

T. Chlupatý, Z. Padělková, F. De Proft, R. Willem, A. Růžička, Addition of Lappert's Stannylenes to Carbodiimides, Providing a New Class of Tin(II) Guanidinates, Organometallics 2012, 31, 2203-2211. doi:10.1021/om201118m

L. Broeckaert, P. Geerlings, A. Růžička, R. Willem, F. De Proft, Can Aromatic π-Clouds Complex Divalent Germanium and Tin Compounds? A DFT Study, Organometallics 2012, 31, 1605-1617. doi:10.1021/om100903h

S. Bogatko, P. Geerlings, Factors influencing Al3+-dimer speciation and stability from density functional theory calculations, Phys. Chem. Chem. Phys. 2012, 14, 8058-8058. doi:10.1039/c2cp40885f

L. Billiet, P. Geerlings, J. Messens, G. Roos, The thermodynamics of thiol sulfenylation, Free Radical Biol. Med. 2012, 52, 1473-1485. doi:10.1016/j.freeradbiomed.2011.12.029

M. Alonso, P. Geerlings, F. De Proft, Viability of Möbius Topologies in [26]- and [28]Hexaphyrins, Chem. Eur. J. 2012, 18, 10916-10928. doi:10.1002/chem.201200511