PUBLICATIONS

2014

N. Van den Brande, G. Van Lier, F. Da Pieve, G. Van Assche, B. Van Mele, F. De Proft, P. Geerlings, A time dependent DFT study of the efficiency of polymers for organic photovoltaics at the interface with PCBM, RSC Adv. 2014, 4, 52658-52667. doi:10.1039/C4RA12053A

L. A. H. van Bergen, G. Roos, F. De Proft, From Thiol to Sulfonic Acid: Modeling the Oxidation Pathway of Protein Thiols by Hydrogen Peroxide, J. Phys. Chem. A 2014, 118, 6078-6084. doi:10.1021/jp5018339

J. Turek, I. Panov, M. Semler, P. Štěpnička, F. De Proft, Z. Padělková, A. Růžička, Palladium(II) Complexes of 1,2,4-Triazole-Based N-Heterocyclic Carbenes: Synthesis, Structure, and Catalytic Activity, Organometallics 2014, 33, 3108-3118. doi:10.1021/om500342z

A. M. Teale, F. De Proft, P. Geerlings, D. J. Tozer, Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach, Phys. Chem. Chem. Phys. 2014, 16, 14420-14434. doi:10.1039/C3CP54528H

P. Švec, Z. Padělková, M. Alonso, F. De Proft, A. Růžička, Comparison of reactivity of C,N-chelated and Lappert’s stannylenes with trimethylsilylazide, Can. J. Chem. 2014, 92, 434-440. doi:10.1139/cjc-2013-0500

P. Shestakova, G. Absillis, F. J. Martin-Martinez, F. De Proft, R. Willem, T. N. Parac-Vogt, Integrating31P DOSY NMR Spectroscopy and Molecular Mechanics as a Powerful Tool for Unraveling the Chemical Structures of Polyoxomolybdate-Based Amphiphilic Nanohybrids in Aqueous Solution, Chem. Eur. J. 2014, 20, 5258-5270. doi:10.1002/chem.201304969

K. Searles, B. Pinter, C.-H. Chen, D. J. Mindiola, A Tantalum Methylidene Complex Supported by a Robust and Sterically Encumbering Aryloxide Ligand, Organometallics 2014, 33, 4192-4199. doi:10.1021/om500197k

B. Schurgers, B. Brigou, Z. Urbanczyk-Lipkowska, D. Tourwé, S. Ballet, F. De Proft, G. Van Lommen, G. Verniest, Synthesis of Fused 3-Aminoazepinones via Trapping of a New Class of Cyclic Seven-Membered Allenamides with Furan, Org. Lett. 2014, 16, 3712-3715. doi:10.1021/ol501529z

F. De Proft, P. Geerlings, Structure, Bonding and Reactivity of Heterocyclic Compounds, Top. Heterocycl. Chem. 2014. doi:10.1007/978-3-642-45149-2

F. De Proft, P. W. Ayers, P. Geerlings, The Conceptual Density Functional Theory Perspective of Bonding, The Chemical Bond 2014, 233-270. doi:10.1002/9783527664696.ch7

T. Pasinszki, M. Krebsz, B. Hajgató, Structure, Stability, and Cycloaddition Reactions of Nitrile Selenides, Aust. J. Chem. 2014, 67, 444-444. doi:10.1071/CH13530

J. Oláh, L. van Bergen, F. De Proft, G. Roos, How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredoxin, J. Biomol. Struct. Dyn. 2014, 33, 584-596. doi:10.1080/07391102.2014.907543

M. Novák, L. Dostál, M. Alonso, F. De Proft, A. Růžička, A. Lyčka, R. Jambor, Hydrosilylation Induced by N→Si Intramolecular Coordination: Spontaneous Transformation of Organosilanes into 1-Aza-Silole-Type Molecules in the Absence of a Catalyst, Chem. Eur. J. 2014, 20, 2542-2550. doi:10.1002/chem.201303203

N. Nagels, Y. Geboes, B. Pinter, F. De Proft, W. A. Herrebout, Tuning the Halogen/Hydrogen Bond Competition: A Spectroscopic and Conceptual DFT Study of Some Model Complexes Involving CHF2I, Chem. Eur. J. 2014, 20, 8433-8443. doi:10.1002/chem.201402116

N. Marien, B. Brigou, B. Pinter, F. De Proft, G. Verniest, Synthesis of 2-Spiropseudoindoxyls via an Intramolecular Nitroalkyne Redox-Dipolar Cycloaddition Cascade, Org. Lett. 2014, 17, 270-273. doi:10.1021/ol503364w

A. Krishtal, C. Van Alsenoy, P. Geerlings, Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method, J. Chem. Phys. 2014, 140, 184105-184105. doi:10.1063/1.4873133

B. Hajgató, S. Güryel, Y. Dauphin, J.-M. Blairon, G. Van Lier, H. E. Miltner, F. De Proft, P. Geerlings, Solvation of graphene sheets vs. dimerization: A theoretical study, Indian J. Chem., Sect A 2014, 53, 1058-1063.

S. G. Gouin, G. Roos, J. Bouckaert, Discovery and Application of FimH Antagonists. Topics in Medicinal Chemistry Springer International Publishing: 2014; p 123-168.

H. Goossens, D. Hertsen, K. Mollet, S. Catak, M. D’hooghe, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier, V. Van Speybroeck, Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach, Top. Heterocycl. Chem. 2014, 1-34. doi:10.1007/978-3-642-45149-2_1

P. Geerlings, S. Fias, Z. Boisdenghien, F. De Proft, Conceptual DFT: chemistry from the linear response function, Chem. Soc. Rev. 2014, 43, 4989-4989. doi:10.1039/c3cs60456j

Y. Geboes, N. Nagels, B. Pinter, F. De Proft, W. A. Herrebout, Competition of C(sp2)-X···O Halogen Bonding and Lone Pair···π Interactions: Cryospectroscopic Study of the Complexes of C2F3X (X = F, Cl, Br, and I) and Dimethyl Ether, J. Phys. Chem. A 2014, 119, 2502-2516. doi:10.1021/jp5087812

S. Fias, F. Martin-Martinez, G. Van Lier, F. De Proft, P. Geerlings, Inducing aromaticity patterns and tuning the electronic transport of graphene nanoribbons via edge design. NSTI: 2014; Vol. 1, pp 29-32.

S. Fias, Z. Boisdenghien, F. De Proft, P. Geerlings, The spin polarized linear response from density functional theory: Theory and application to atoms, J. Chem. Phys. 2014, 141, 184107-184107. doi:10.1063/1.4900513

F. De Vleeschouwer, A. Chankisjijev, P. Geerlings, F. De Proft, Designing Stable Radicals with Highly Electrophilic or Nucleophilic Character: Thiadiazinyl as a Case Study, Eur. J. Org. Chem. 2014, 2015, 506-513. doi:10.1002/ejoc.201403198

F. De Proft, L. Broeckaert, J. Turek, A. Růžička, R. Willem, Reactivity of low-oxidation state tin compounds: an overview of the benefits of combining DFT Theory and experimental NMR spectroscopy, Can. J. Chem. 2014, 92, 447-461. doi:10.1139/cjc-2013-0521

F. Da Pieve, G. Avendaño-Franco, F. De Proft, P. Geerlings, Interstellar condensed (icy) amino acids and precursors: theoretical absorption and circular dichroism under UV and soft X-ray irradiation, Monthly Notices of the Royal Astronomical Society 2014, 440, 494-503. doi:10.1093/mnras/stu269

S. A. Cinar, F. De Proft, D. Avci, V. Aviyente, F. De Vleeschouwer, Relationship Between the Free Radical Polymerization Rates of Methacrylates and the Chemical Properties of their Monomeric Radicals, Macromol. Chem. Phys. 2014, 216, 334-343. doi:10.1002/macp.201400484

T. Chlupatý, Z. Růžičková, M. Horáček, J. Merna, M. Alonso, F. De Proft, A. Růžička, Reactivity of Tin(II) Guanidinate with 1,2- and 1,3-Diones: Oxidative Cycloaddition or Ligand Substitution ?, Organometallics 2014, 34, 2202-2211. doi:10.1021/om500873a

Z. Boisdenghien, S. Fias, C. Van Alsenoy, F. De Proft, P. Geerlings, Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell, Phys. Chem. Chem. Phys. 2014, 16, 14614-14614. doi:10.1039/c4cp01331j

S. Bogatko, P. Geerlings, Pressure induced speciation changes in the aqueous Al3+ system, Phys. Chem. Chem. Phys. 2014, 16, 21383-21390. doi:10.1039/C4CP03030C

S. Bogatko, E. Cauët, P. Geerlings, F. De Proft, On the coupling of solvent characteristics to the electronic structure of solute molecules, Phys. Chem. Chem. Phys. 2014, 16, 3807-3807. doi:10.1039/c3cp54944e

M. Alonso, T. Woller, F. J. Martín-Martínez, J. Contreras-García, P. Geerlings, F. De Proft, Understanding the Fundamental Role of π/π, σ/σ, and σ/π Dispersion Interactions in Shaping Carbon-Based Materials, Chem. Eur. J. 2014, 20, 4931-4941. doi:10.1002/chem.201400107

M. Alonso, P. Geerlings, F. De Proft, Exploring the structure-aromaticity relationship in Hückel and Möbius N-fused pentaphyrins using DFT, Phys. Chem. Chem. Phys. 2014, 16, 14396-14407. doi:10.1039/C3CP55509G