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Journal of Physical Organic Chemistry, ISSN 0894-3230, 01/2019, Volume 32, Issue 1, pp. e3823 - n/a
The magnetic aromaticity of 6‐membered monoheterocycles containing Group 13 to 16 elements (C5H5X, where X = SiH, GeH, N, P, As, O+, S+, Se+) was assessed by... 
benzene analogues | current density | magnetic aromaticity | NICS | RING CURRENTS | STRUCTURAL ASPECTS | CHEMISTRY, ORGANIC | CHEMISTRY, PHYSICAL | MODEL | ANISOTROPY | RESONANCE | SIGMA | INDUCED MAGNETIC-FIELD | ELECTRON DELOCALIZATION | INDEPENDENT CHEMICAL-SHIFTS
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 12/2016, Volume 18, Issue 48, pp. 33218 - 33225
In this contribution, a computational study of equatorial bound tetranuclear macrocycle (butylene linked) [LnZn II 3 (HOM Bu )] 3+ (Ln = La 3+ , Ce 3+ )... 
ANIONS | SINGLE-MOLECULE MAGNET | DESIGN | APPROXIMATION | CRYSTAL-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHEMICAL VALENCE | DENSITY-FUNCTIONAL THEORY | CHARGE ANALYSIS | STATE METHOD | NATURAL ORBITALS | Covalence | Electronic structure | Macrocyclic compounds | Lanthanides | Fragments | Chemical bonds | Excitation | Charge transfer | Channels
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 07/2018, Volume 2018, Issue 28, pp. 3282 - 3282
The Cover Feature shows the magnetic response of the Re3Br9 dianion cluster when subjected to an external magnetic field. The induced current density is shown... 
Journal Article
RSC Advances, ISSN 2046-2069, 2018, Volume 8, Issue 1, pp. 145 - 152
It is a well-known fact that theoretical methodologies play a crucial role to assure an adequate structural assignment of gas-phase clusters. Particularly, in... 
EFFECTIVE CORE POTENTIALS | NONRELATIVISTIC METHODS | SPECTROSCOPIC PROPERTIES | SPIN-ORBIT | CHEMISTRY | IONS | BASIS-SETS | COLLISION-INDUCED DISSOCIATION | GLOBAL GEOMETRY OPTIMIZATION | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 11/2015, Volume 6, Issue 21, pp. 4326 - 4330
We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within... 
current density | magnetic shielding | chemical bonding | aromaticity | transition-metal clusters
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2015, Volume 17, Issue 27, pp. 17611 - 17617
This contribution is a relativistic theoretical study to characterize systematically the main electronic transitions in a series of hexarhenium chalcogenide... 
ELECTROCHEMICAL PROPERTIES | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EXPLORATORY SYNTHESIS | CHEMISTRY, PHYSICAL | CORE-CONTAINING CLUSTERS | PHOTOPHYSICAL PROPERTIES | SCREENING MODEL | PARAMAGNETIC-RESONANCE PARAMETERS | BASIS-SET | HEXARHENIUM(III) CLUSTERS | ELECTRONIC-STRUCTURE
Journal Article
Angewandte Chemie, ISSN 0044-8249, 09/2015, Volume 127, Issue 40, pp. 11838 - 11842
Two structurally unique organocesium carbanionic tetramic acids have been synthesized through expeditious and novel cascade reactions of strategically... 
Mehrkomponentenreaktionen | Kaskadenreaktionen | Dieckmann‐Kondensation | Tetramsäuren | Ugi‐Reaktion | Cesium | Carbonates | Synthesis (chemistry) | Construction | Electronic structure | Mathematical analysis | Cascades | Metalorganic compounds | Scaffolds
Journal Article
RSC Advances, 01/2018, Volume 8, Issue 1, pp. 145 - 152
It is a well-known fact that theoretical methodologies play a crucial role to assure an adequate structural assignment of gas-phase clusters. Particularly, in... 
Potential energy | Dirac equation | Clusters | Relativism | Pseudopotentials | Coupling | Isomers | Relativistic effects | Genetic algorithms
Journal Article
NEW JOURNAL OF CHEMISTRY, ISSN 1144-0546, 05/2019, Volume 43, Issue 17, pp. 6781 - 6785
A simple and chemically intuitive approach is used to design ptC-containing E-C clusters (E = Si-Pb). This approach consists in replacing three or two... 
PSEUDOPOTENTIALS | QUANTUM CONTRIBUTIONS | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | ATOM
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 07/2018, Volume 2018, Issue 28, pp. 3312 - 3319
We present new evidence that supports the aromatic character of the clusters of formula: [M3(µ‐X)3X6]0/2– (M = Re and Tc, X = Cl, Br, I). Our computations... 
Ring current density | Aromaticity | Metal clusters | Induced magnetic field | Magnetic properties | Organic chemistry | Clusters | Chemical bonds | Magnetism | Ring currents | Magnetic fields
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2014, Volume 118, Issue 46, pp. 11083 - 11089
Since the synthesis of the first molecular cluster [Re6(μ3-Q8)X6]4–, the substitutional lability of the terminal ligands prompted new developments in their... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 48, pp. 33218 - 33225
In this contribution, a computational study of equatorial bound tetranuclear macrocycle (butylene linked) [LnZn(HOM )] (Ln = La , Ce ) complexes was carried... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 12/2014, Volume 16, Issue 47, pp. 25978 - 25988
The present work is focused on the elucidation of the electronic structure, bonding nature and optical properties of a series of low symmetry (C2) coordination... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 12/2014, Volume 16, Issue 47, pp. 25978 - 25988
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 9/2016, Volume 135, Issue 9, pp. 1 - 10
Journal Article