Results: 11
Abril C. Castro, Edison Osorio, José Luis Cabellos, Erick Cerpa, Eduard Matito, Miquel Solà, Marcel Swart, Gabriel Merino
Exploring the Potential Energy Surface of E2P4 clusters (E = Group 13 Element): The quest of inverse carbon-free sandwiches
Chem-Eur J., 2014, 20, 4583-4590
DOI: 10.1002/chem.201304685
Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes
Chem. Soc. Rev., 2014, 43, 5089-5105
DOI: 10.1039/c4cs00040d
Laura Orian, Marcel Swart, F. Matthias Bickelhaupt
Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization
ChemPhysChem, 2014, 15, 219-228
DOI: 10.1002/cphc.201300934Keywords: Homogeneous catalysis
Prateeti Chakraborty, Jaydeep Adhikary, Sugata Samanta, Daniel Escudero, Abril C. Castro, Marcel Swart, Sanjib Ghosh, Antonio Bauzá, Antonio Frontera, Ennio Zangrando, Debasis Das
Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes
Crystal Growth & Design, 2014, 14, 4111-4123
DOI: 10.1021/cg500717n
Milica Milenković, Andrej Pevec, Iztok Turel, Miroslava Vujčić, Marina Milenković, Katarina Jovanović, Nevenka Gligorijević, Siniša Radulović, Marcel Swart, Maja Gruden-Pavlović, Kawther Adaila, Božidar
Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II
European Journal of Medicinal Chemistry, 2014, 87, 284-297
DOI: 10.1016/j.ejmech.2014.06.079
Alexandra T. P. Carvalho, Marcel Swart
Electronic Structure Investigation and Parametrization of Biologically Relevant Iron–Sulfur Clusters
J. Chem. Inf. Model., 2014, 54, 613-620
DOI: 10.1021/ci400718mKeywords: Molecular Dynamics simulations
Natalie Gorczak, Marcel Swart, Ferdinand C. Grozema
Energetics of charges in organic semiconductors and at organic donor–acceptor interfaces
J. Mater. Chem. C, 2014, 2, 3467-3475
DOI: 10.1039/c3tc32475c
Yevhen Horbatenko, Juan Pedro Pérez, Pedro Hernández, Marcel Swart, Miquel Solà
Reaction Mechanisms for the Formation of Mono- And Dipropylene Glycol from the Propylene Oxide Hydrolysis over ZSM-5 Zeolite
J. Phys. Chem. C, 2014, 118, 21952-21962
DOI: 10.1021/jp504432a
Kawther Adaila, Milica Milenković, Alessia Bacchi, Giulia Cantoni, Marcel Swart, Maja Gruden-Pavlović, Marina Milenković, Božidar Čobeljić, Tamara Todorović, Katarina Anđelković
Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard’s T reagent
Journal of Coordination Chemistry, 2014, 67, 3633-3648
DOI: 10.1080/00958972.2014.972389
Jordi Poater, Marcel Swart, F. Matthias Bickelhaupt, Célia Fonseca Guerra
B-DNA Structure and Stability: The Role of Hydrogen Bonding, π-π Stacking Interactions, Twist-Angle, and Solvation
Org. Biomol. Chem., 2014, 12, 4691-4700
DOI: 10.1039/c4ob00427b