PUBLICATIONS

2013

J. Vrána, R. Jambor, A. Růžička, A. Lyčka, F. De Proft, L. Dostál, N→As intramolecularly coordinated organoarsenic(III) chalcogenides: Isolation of terminal As-S and As-Se bonds, J. Organomet. Chem. 2013, 723, 10-14. doi:10.1016/j.jorganchem.2012.10.029

G. Roos, A. Wellens, M. Touaibia, N. Yamakawa, P. Geerlings, R. Roy, L. Wyns, J. Bouckaert, Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of FimH, ACS Med. Chem. Lett. 2013, 4, 1085-1090. doi:10.1021/ml400269v

G. Roos, C. Fonseca Guerra, F. M. Bickelhaupt, How the disulfide conformation determines the disulfide/thiol redox potential, J. Biomol. Struct. Dyn. 2013, 33, 93-103. doi:10.1080/07391102.2013.851034

G. Roos, N. Foloppe, J. Messens, Understanding the pKa of Redox Cysteines: The Key Role of Hydrogen Bonding, Antioxid. Redox Signal 2013, 18, 94-127. doi:10.1089/ars.2012.4521

G. Roos, F. De Proft, P. Geerlings, Electron Capture by the Thiyl Radical and Disulfide Bond: Ligand Effects on the Reduction Potential, Chem. Eur. J. 2013, 19, 5050-5060. doi:10.1002/chem.201203188

B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft, trans effect and trans influence: importance of metal mediated ligand-ligand repulsion, Phys. Chem. Chem. Phys. 2013, 15, 17354-17354. doi:10.1039/c3cp52383g

B. Pinter, D. Urankar, A. Pevec, F. De Proft, J. Košmrlj, Platinum-Mediated Dinitrogen Liberation from 2-Picolyl Azide through a Putative Pt═N Double Bond Containing Intermediate, lnorg. Chem. 2013, 52, 4528-4533. doi:10.1021/ic302834e

B. Pinter, G. Skara, B. Hajgató, P. Geerlings, F. De Proft, Revealing the Origins of Electrophilic Reactivity and Regioselectivity of Linear Acenes Using Interaction Energy Decomposition Potentials, Eur. J. Org. Chem. 2013, 2013, 2994-3004. doi:10.1002/ejoc.201201755

B. Pinter, L. Broeckaert, J. Turek, A. Růžička, F. De Proft, Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts, Chem. Eur. J. 2013, 20, 734-744. doi:10.1002/chem.201302171

F. J. Martin-Martinez, S. Fias, G. Van Lier, F. De Proft, P. Geerlings, Tuning aromaticity patterns and electronic properties of armchair graphene nanoribbons with chemical edge functionalisation, Phys. Chem. Chem. Phys. 2013, 15, 12637-12637. doi:10.1039/c3cp51293b

F. J. Martín-Martínez, S. Fias, B. Hajgató, G. Van Lier, F. De Proft, P. Geerlings, Inducing Aromaticity Patterns and Tuning the Electronic Transport of Zigzag Graphene Nanoribbons via Edge Design, J. Phys. Chem. C 2013, 117, 26371-26384. doi:10.1021/jp410032h

B. Mairychová, T. Svoboda, P. Štěpnička, A. Růžička, R. W. A. Havenith, M. Alonso, F. De Proft, R. Jambor, L. Dostál, Synthesis and Structural Characterization of Heteroboroxines with MB2O3 Core (M = Sb, Bi, Sn), lnorg. Chem. 2013, 52, 1424-1431. doi:10.1021/ic302153s

S. Knippenberg, B. Hajgató, The cage fragmentation of doubly ionized norbornane: A Born-Oppenheimer molecular dynamics study, Chem. Phys. Lett. 2013, 584, 24-29. doi:10.1016/j.cplett.2013.07.083

U. Jacob, D. Reichmann, S. M. Marino, G. Roos, V. N. Gladyshev, Computational redox biology: methods and applications. Springer: 2013; pp 187-221.

B. Hajgató, S. Güryel, Y. Dauphin, J.-M. Blairon, H. E. Miltner, G. Van Lier, F. De Proft, P. Geerlings, Out-of-plane shear and out-of plane Young’s modulus of double-layer graphene, Chem. Phys. Lett. 2013, 564, 37-40. doi:10.1016/j.cplett.2013.02.018

S. Güryel, B. Hajgató, Y. Dauphin, J.-M. Blairon, H. Edouard Miltner, F. De Proft, P. Geerlings, G. Van Lier, Effect of structural defects and chemical functionalisation on the intrinsic mechanical properties of graphene, Phys. Chem. Chem. Phys. 2013, 15, 659-665. doi:10.1039/C2CP43033A

H. Goossens, S. Catak, M. Glassner, V. R. de la Rosa, B. D. Monnery, F. De Proft, V. Van Speybroeck, R. Hoogenboom, Cationic Ring-Opening Polymerization of 2-Propyl-2-oxazolines: Understanding Structural Effects on Polymerization Behavior Based on Molecular Modeling, ACS Macro Lett. 2013, 2, 651-654. doi:10.1021/mz400293y

S. Fias, P. Geerlings, F. De Proft, Ring currents and their origin in the modified all-metal aromatics, and, Comput. Theor. Chem. 2013, 1022, 108-114. doi:10.1016/j.comptc.2013.08.010

S. Fias, P. Geerlings, P. Ayers, F. De Proft, σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel, Phys. Chem. Chem. Phys. 2013, 15, 2882-2882. doi:10.1039/c2cp43612d

S. Fias, Z. Boisdenghien, T. Stuyver, M. Audiffred, G. Merino, P. Geerlings, F. De Proft, Analysis of Aromaticity in Planar Metal Systems using the Linear Response Kernel, J. Phys. Chem. A 2013, 117, 3556-3560. doi:10.1021/jp401760j

F. De Vleeschouwer, A. Chankisjijev, W. Yang, P. Geerlings, F. De Proft, Pushing the Boundaries of Intrinsically Stable Radicals: Inverse Design Using the Thiadiazinyl Radical as a Template, J. Org. Chem. 2013, 78, 3151-3158. doi:10.1021/jo400101d

B. Champagne, M. S. Deleuze, F. De Proft, T. Leyssens, Theoretical chemistry in Belgium, Theor. Chem. Acc. 2013, 132. doi:10.1007/s00214-013-1372-6

E. Cauët, S. Bogatko, J. Liévin, F. De Proft, P. Geerlings, Electron-Attachment-Induced DNA Damage: Instantaneous Strand Breaks, J. Phys. Chem. B 2013, 117, 9669-9676. doi:10.1021/jp406320g

S. Brument, A. Sivignon, T. I. Dumych, N. Moreau, G. Roos, Y. Guérardel, T. Chalopin, D. Deniaud, R. O. Bilyy, A. Darfeuille-Michaud, J. Bouckaert, S. G. Gouin, Thiazolylaminomannosides As Potent Antiadhesives of Type 1 Piliated Escherichia coli Isolated from Crohn’s Disease Patients, J. Med. Chem. 2013, 56, 5395-5406. doi:10.1021/jm400723n

L. Broeckaert, J. Turek, R. Olejník, A. Růžička, M. Biesemans, P. Geerlings, R. Willem, F. De Proft, Combined NMR and DFT Study on the Complexation Behavior of Lappert’s Tin(II) Amide, Organometallics 2013, 32, 2121-2134. doi:10.1021/om3012344

L. Broeckaert, G. Frenking, P. Geerlings, F. De Proft, Reactivity of Dicoordinated Stannylones (Sn 0 ) versus Stannylenes (Sn II ): An Investigation Using DFT‐Based Reactivity Indices, ChemPhysChem 2013, 14, 3233-3247. doi:10.1002/cphc.201300596

Z. Boisdenghien, C. Van Alsenoy, F. De Proft, P. Geerlings, Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms, J. Chem. Theory Comput. 2013, 9, 1007-1015. doi:10.1021/ct300861r

S. A. Bogatko, Ion solvation structure and dynamical information via deviations from the solvent-berg diffusion model, Chem. Phys. Lett. 2013, 565, 148-150. doi:10.1016/j.cplett.2013.02.052

S. Bogatko, P. Claeys, F. De Proft, P. Geerlings, Li+ speciation and the use of 7Li/6Li isotope ratios for ancient climate monitoring, Chem. Geol. 2013, 357, 1-7. doi:10.1016/j.chemgeo.2013.08.019

S. Bogatko, E. Cauët, P. Geerlings, Rydberg electron capture by neutral Al hydrolysis products, Phys. Chem. Chem. Phys. 2013, 15, 15309-15309. doi:10.1039/c3cp51935j

S. Bogatko, E. Cauët, P. Geerlings, Improved DFT-Based Interpretation of ESI-MS of Aqueous Metal Cations, J. Am. Soc. Mass. Spectrom. 2013, 24, 926-931. doi:10.1007/s13361-013-0617-x

R. Balawender, M. A. Welearegay, M. Lesiuk, F. De Proft, P. Geerlings, Exploring Chemical Space with the Alchemical Derivatives, J. Chem. Theory Comput. 2013, 9, 5327-5340. doi:10.1021/ct400706g

M. Alonso, P. Geerlings, F. De Proft, Topology Switching in [32]Heptaphyrins Controlled by Solvent, Protonation, and meso Substituents, Chem. Eur. J. 2013, 19, 1617-1628. doi:10.1002/chem.201203295

M. Alonso, P. Geerlings, F. De Proft, Conformational Control in [22]- and [24]Pentaphyrins(1.1.1.1.1) by Meso Substituents and their N-Fusion Reaction, J. Org. Chem. 2013, 78, 4419-4431. doi:10.1021/jo4003823