A molecular twist on hydrophobicity
A thorough exploration of the molecular basis for hydrophobicity with a comprehensive set of
theoretical tools and an extensive set of organic solvent S/water binary systems is discussed …
theoretical tools and an extensive set of organic solvent S/water binary systems is discussed …
Dimers of formic acid: Structures, stability, and double proton transfer
P Farfán, A Echeverri, E Diaz, JD Tapia… - The Journal of …, 2017 - pubs.aip.org
A stochastic search of the potential energy surface for the formic acid dimers results in 21
well-defined minima. A number of structures are reported here for the first time, others have …
well-defined minima. A number of structures are reported here for the first time, others have …
Microsolvation of NO 3−: Structural exploration and bonding analysis
Exploration of the potential energy surfaces (PESs) of various microsolvated species
associated with the microsolvation of the nitrate anion using density functional theory …
associated with the microsolvation of the nitrate anion using density functional theory …
Structures, energies, and bonding in the water heptamer
In this paper we report the geometries and properties of 38 distinct geometrical motifs
located on the B3LYP/6–31+ G (d), MP2/6–311++ G (d, p) potential energy surfaces of the …
located on the B3LYP/6–31+ G (d), MP2/6–311++ G (d, p) potential energy surfaces of the …
Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199 Hg, 13 C and 17 O)
Hartree–Fock (HF) and second order perturbation theory (MP2) calculations within the
scalar and full relativistic frames were carried out in order to determine the equilibrium …
scalar and full relativistic frames were carried out in order to determine the equilibrium …
A combined experimental and computational study of the molecular interactions between anionic ibuprofen and water
A Zapata-Escobar, M Manrique-Moreno… - The Journal of …, 2014 - pubs.aip.org
In this work, we report a detailed study of the microsolvation of anionic ibuprofen, Ibu−.
Stochastic explorations of the configurational spaces for the interactions of Ibu− with up to …
Stochastic explorations of the configurational spaces for the interactions of Ibu− with up to …
Theoretical tools to distinguish O-ylides from O-ylidic complexes in carbene–solvent interactions
In this paper, we report the geometries and properties of 48 molecular species located on
the MP2/6-311++ G (d, p) PES of the fluorocarbene–(methanol) 3 system. The structures …
the MP2/6-311++ G (d, p) PES of the fluorocarbene–(methanol) 3 system. The structures …
Selective catalytic activation of acetylene by a neutral gold cluster of experimentally known gas-phase geometry
The electronic and structural details for the acetylene selective catalytic activation by one of
the few small gold clusters whose experimental gas-phase initial geometry in neutral charge …
the few small gold clusters whose experimental gas-phase initial geometry in neutral charge …
Very weak interactions: structures, energies and bonding in the tetramers and pentamers of hydrogen sulfide
Potential energy surfaces (PESs) for the hydrogen sulfide tetramers and pentamers are
shown to be very complex. 11 and 15 different isomers were located on the MP2/6-311++ G …
shown to be very complex. 11 and 15 different isomers were located on the MP2/6-311++ G …
Fe 3+ chelating quinoline–hydrazone hybrids with proven cytotoxicity, leishmanicidal, and trypanocidal activities
JC Coa, W Cardona-Galeano… - Physical Chemistry …, 2018 - pubs.rsc.org
Neglected tropical diseases cause great concern in develo** countries where there are
millions of reported infected humans. It is well known that chelating agents inhibit parasite …
millions of reported infected humans. It is well known that chelating agents inhibit parasite …