Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman
We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in
diluted aqueous solutions. In particular, we exploit a fully polarizable quantum …
diluted aqueous solutions. In particular, we exploit a fully polarizable quantum …
Dissection of the Mechanism of the Wittig Reaction
P Farfán, S Gómez, A Restrepo - The Journal of Organic …, 2019 - ACS Publications
A wide variety of descriptors of the evolution of bonding, rooted in the formalism of quantum
mechanics, but otherwise conceptually and methodologically independent of each other …
mechanics, but otherwise conceptually and methodologically independent of each other …
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 …
Thermodynamics and intermolecular interactions during the insertion of anionic naproxen into model cell membranes
N Rojas-Valencia, S Gomez… - The Journal of …, 2021 - ACS Publications
The insertion process of Naproxen into model dimyristoylphosphatidylcholine (DMPC)
membranes is studied by resorting to state-of-the-art classical and quantum mechanical …
membranes is studied by resorting to state-of-the-art classical and quantum mechanical …
Absorption spectra of xanthines in aqueous solution: A computational study
We present a detailed computational analysis of the UV/Vis spectra of caffeine, paraxanthine
and theophylline in aqueous solution. A hierarchy of solvation approaches for modeling the …
and theophylline in aqueous solution. A hierarchy of solvation approaches for modeling the …
An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO 2−
Accurate calculation of absorption spectra of aqueous NO2− requires rigorously sampling
the quantum potential energy surfaces for microsolvation of NO2− with at least five explicit …
the quantum potential energy surfaces for microsolvation of NO2− with at least five explicit …
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 …
Evolution of bonding during the insertion of anionic ibuprofen into model cell membranes
Descriptors of chemical bonding derived from five different analysis tools based on quantum
mechanics (natural charges, electron density differences, atoms in molecules (AIM), natural …
mechanics (natural charges, electron density differences, atoms in molecules (AIM), natural …
Microsolvation of small cations and anions
Recent advances in the theoretical treatment of microsolvation of small ions, a problem with
practical implications in chemistry, physics, and biology, are exposed. In particular, we …
practical implications in chemistry, physics, and biology, are exposed. In particular, we …
The rich and complex potential energy surface of the ethanol dimer
The potential energy surface of the ethanol dimer is systematically explored via density
functional theory and high level ab initio computations. A picture with a multitude of local …
functional theory and high level ab initio computations. A picture with a multitude of local …