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Chemistry – A European Journal, ISSN 0947-6539, 02/2019, Volume 25, Issue 10, pp. 2467 - 2471
Extensive explorations of their potential energy surfaces, combined with high‐level quantum chemical computations, strikingly show that the lowest energy... 
cluster assembled nanostructures | bonding analysis | silicon-lithium clusters | aromaticity | Potential energy | Oligomers | Organic chemistry | Aromaticity | Quantum chemistry | Aromatic compounds | Clusters | Lithium | Silicon
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
Journal of Computational Chemistry, ISSN 0192-8651, 06/2018, Volume 39, Issue 16, pp. 986 - 992
Protein kinases (PKs) discriminate between closely related sequences that contain serine, threonine, and/or tyrosine residues. Such specificity is defined by... 
free energy perturbation | protein kinases | homoarginine | unnatural amino acid modeling | cAMP‐dependent kinase | PKA | cAMP-dependent kinase | CATALYTIC SUBUNIT | MOLECULAR-DYNAMICS | PHOSPHORYLATION REACTION | SPECIFICITY | MECHANISM | QM/MM | CHEMISTRY, MULTIDISCIPLINARY | SUBSTRATE | INHIBITORS | Tyrosine | Molecular dynamics | Peptides | Arginine | Protein kinases | Analysis
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 12/2019, Volume 123, Issue 49, pp. 10556 - 10562
An alternative response function, based on the dual descriptor in terms of Koopmans' approximation, is hereby proposed for the description of chemical... 
OXYGEN | TOPOLOGICAL ANALYSIS | CHEMISTRY, PHYSICAL | FUKUI FUNCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INDEXES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2020
The aromaticity and dynamics of a set of recently proposed neutral 5- and 6-membered heterocycles that are closed by dative (donor–acceptor) or multi-center σ... 
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 02/2013, Volume 19, Issue 7, pp. 2305 - 2310
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 04/2016, Volume 41, Issue 13, pp. 5709 - 5715
The purpose of this study is to show that H is easily dissociated on lithium edge decorated carbon systems to form strong C–H and Li–H bonds. This mechanism... 
Hydrogen dissociation | Carbon-lithium systems | Ab initio calculations | STORAGE | ELECTROCHEMISTRY | 1ST-PRINCIPLES | ENERGY & FUELS | FUEL | CHEMISTRY, PHYSICAL | ADSORPTION | C6LI6 | Density functionals | Graphene | Specific gravity | Hydrogen | Force and energy | Graphite | Chemisorption | Hydrogen storage | Mathematical analysis | Lithium | Nanostructure | Energy of dissociation | Carbon
Journal Article
Chemistry – An Asian Journal, ISSN 1861-4728, 07/2018, Volume 13, Issue 13, pp. 1751 - 1755
Herein we report the systematic exploration of the potential energy surfaces of a series of clusters with formula E5M7+ (E=C‐Pb and M=Li‐Cs). Fifteen of these... 
atomic clusters | density functional calculations | electronic delocalization | global minima search | isomerization energy decomposition analysis | CARBON | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | AROMATICITY | LI12SI7 | SIGMA | BASIS-SETS | CATION | Magnetic fields | Isomerization | Analysis | Force and energy
Journal Article
Chemistry - A European Journal, ISSN 0947-6539, 07/2012, Volume 18, Issue 31, pp. 9677 - 9681
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2017, Volume 38, Issue 19, pp. 1668 - 1677
Theoretical studies are essential for the structural characterization of clusters, when it comes to rationalize their unique size‐dependent properties and... 
genetic algorithm | Fukui function | clusters | potential energy surface exploration | Genetic research | Algorithms | Force and energy
Journal Article
Chemistry - A European Journal, ISSN 0947-6539, 02/2019, Volume 25, Issue 10, pp. 2467 - 2471
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2010, Volume 6, Issue 5, pp. 1470 - 1478
In this work an alternative to the analysis of the Fukui function will be presented and compared with the traditional condensed function. The topological... 
Quantum Electronic Structure | DENSITY | PARTICLE | ORBITAL THEORY | ELECTRONEGATIVITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTROPHILICITY INDEX | CHEMICAL-REACTIVITY | ATOMS | FRONTIER-ELECTRON THEORY | LOCAL HARDNESS | MOLECULES
Journal Article
Chemistry - A European Journal, ISSN 0947-6539, 02/2019, Volume 25, Issue 10, pp. 2467 - 2471
Extensive explorations of their potential energy surfaces, combined with high-level quantum chemical computations, strikingly show that the lowest energy... 
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 07/2018, Volume 118, Issue 14, pp. e25588 - n/a
Journal Article