PUBLICATIONS

2016

T. Woller, N. Ramos-Berdullas, M. Mandado, M. Alonso, F. De Proft, J. Contreras-García, Understanding conductivity in molecular switches: a real space approach in octaphyrins, Phys. Chem. Chem. Phys. 2016, 18, 11829-11838. doi:10.1039/C5CP07411H

T. Woller, J. Contreras-García, P. Geerlings, F. De Proft, M. Alonso, Understanding the molecular switching properties of octaphyrins, Phys. Chem. Chem. Phys. 2016, 18, 11885-11900. doi:10.1039/C5CP07413D

L. A. H. van Bergen, M. Alonso, A. Palló, L. Nilsson, F. De Proft, J. Messens, Revisiting sulfur H-bonds in proteins: The example of peroxiredoxin AhpE, Sci. Rep. 2016, 6. doi:10.1038/srep30369

M. to Baben, J. O. Achenbach, O. A. von Lilienfeld, Guiding ab initio calculations by alchemical derivatives, J. Chem. Phys. 2016, 144, 104103-104103. doi:10.1063/1.4943372

P. Švec, Z. Růžičková, P. Vlasák, J. Turek, F. De Proft, A. Růžička, Expanding the family of C,N-chelated organotin(IV) pseudohalides: Synthesis and structural characterization, J. Organomet. Chem. 2016, 801, 14-23. doi:10.1016/j.jorganchem.2015.10.014

P. Švec, K. Bartoš, Z. Růžičková, P. Cuřínová, L. Dušek, J. Turek, F. De Proft, A. Růžička, C,N-Chelated organotin(iv) azides: synthesis, structure and use within click chemistry, New J. Chem. 2016, 40, 5808-5817. doi:10.1039/C5NJ03187G

G. Skara, M. Gimferrer, F. De Proft, P. Salvador, B. Pinter, Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses, lnorg. Chem. 2016, 55, 2185-2199. doi:10.1021/acs.inorgchem.5b02543

G. Skara, R. Baran, T. Onfroy, F. De Proft, S. Dzwigaj, F. Tielens, Characterization of zeolitic intraframework molybdenum sites, Microporous Mesoporous Mater. 2016, 225, 355-364. doi:10.1016/j.micromeso.2015.11.062

C. Silva Lopez, O. Nieto Faza, F. De Proft, A. Kolocouris, Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax···Yaxcontacts: A combined computational analysis in monosubstituted cyclohexanes, J. Comput. Chem. 2016, 37, 2647-2658. doi:10.1002/jcc.24496

B. Pedre, L. A. H. van Bergen, A. Palló, L. A. Rosado, V. T. Dufe, I. V. Molle, K. Wahni, H. Erdogan, M. Alonso, F. De Proft, J. Messens, The active site architecture in peroxiredoxins: a case study on Mycobacterium tuberculosis AhpE, Chem. Commun. 2016, 52, 10293-10296. doi:10.1039/C6CC02645A

M. Novák, L. Dostál, J. Turek, M. Alonso, F. De Proft, A. Růžička, R. Jambor, Spontaneous Double Hydrometallation Induced by N→M Coordination in Organometallic Hydrides of Group 14 Elements, Chem. Eur. J. 2016, 22, 5620-5628. doi:10.1002/chem.201504947

S. L. C. Moors, B. Brigou, D. Hertsen, B. Pinter, P. Geerlings, V. Van Speybroeck, S. Catak, F. De Proft, Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia, J. Org. Chem. 2016, 81, 1635-1644. doi:10.1021/acs.joc.5b02794

F. Heidar-Zadeh, M. Richer, S. Fias, R. A. Miranda-Quintana, M. Chan, M. Franco-Pérez, C. E. González-Espinoza, T. D. Kim, C. Lanssens, A. H. G. Patel, X. D. Yang, E. Vöhringer-Martinez, C. Cárdenas, T. Verstraelen, P. W. Ayers, An explicit approach to conceptual density functional theory descriptors of arbitrary order, Chem. Phys. Lett. 2016, 660, 307-312. doi:10.1016/j.cplett.2016.07.039

F. Heidar-Zadeh, S. Fias, E. Vöhringer-Martinez, T. Verstraelen, P. W. Ayers, The local response of global descriptors, Theor. Chem. Acc. 2016, 136. doi:10.1007/s00214-016-2036-0

J. D. Gledhill, F. De Proft, D. J. Tozer, Range-Separation Parameter in Tuned Exchange-Correlation Functionals: Successive Ionizations and the Fukui Function, J. Chem. Theory Comput. 2016, 12, 4879-4884. doi:10.1021/acs.jctc.6b00709

P. Geerlings, Z. Boisdenghien, F. De Proft, S. Fias, The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint, Theor. Chem. Acc. 2016, 135. doi:10.1007/s00214-016-1967-9

Y. Geboes, F. De Proft, W. A. Herrebout, Lone pair···π interactions involving an aromatic π-system: Complexes of hexafluorobenzene with dimethyl ether and trimethylamine, Chem. Phys. Lett. 2016, 647, 26-30. doi:10.1016/j.cplett.2016.01.029

Y. Geboes, F. De Proft, W. A. Herrebout, Lone pair⋯π interactions involving carbonyl π-systems: Experimental and theoretical study of the complexes of COF2 and COFCl with dimethyl ether, Chem. Phys. 2016, 476, 1-8. doi:10.1016/j.chemphys.2016.07.014

F. A. Faber, A. Lindmaa, O. A. von Lilienfeld, R. Armiento, Machine Learning Energies of 2 Million Elpasolite(ABC2D6)Crystals, Phys. Rev. Lett. 2016, 117. doi:10.1103/PhysRevLett.117.135502

F. De Vleeschouwer, P. Geerlings, F. De Proft, Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme, ChemPhysChem 2016, 17, 1391-1391. doi:10.1002/cphc.201600402

J. Contreras-García, R. A. Boto, F. Izquierdo-Ruiz, I. Reva, T. Woller, M. Alonso, A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?, Theor. Chem. Acc. 2016, 135. doi:10.1007/s00214-016-1977-7

K. Y. S. Chang, S. Fias, R. Ramakrishnan, O. A. von Lilienfeld, Fast and accurate predictions of covalent bonds in chemical space, J. Chem. Phys. 2016, 144, 174110-174110. doi:10.1063/1.4947217

J. Böserle, M. Alonso, R. Jambor, A. Růžička, L. Dostál, Synthesis and reactivity of a germylene stabilized by a boraguanidinate ligand, RSC Adv. 2016, 6, 19377-19388. doi:10.1039/C6RA01187J

G. Bahlakeh, M. Ghaffari, M. R. Saeb, B. Ramezanzadeh, F. De Proft, H. Terryn, A Close-up of the Effect of Iron Oxide Type on the Interfacial Interaction between Epoxy and Carbon Steel: Combined Molecular Dynamics Simulations and Quantum Mechanics, J. Phys. Chem. C 2016, 120, 11014-11026. doi:10.1021/acs.jpcc.6b03133