Energy decomposition scheme based on the generalized Kohn–Sham scheme
In this paper, a new energy decomposition analysis scheme based on the generalized Kohn–
Sham (GKS) and the localized molecular orbital energy decomposition analysis (LMO-EDA) …
Sham (GKS) and the localized molecular orbital energy decomposition analysis (LMO-EDA) …
On the perturbation of the H-bonding interaction in ethylene glycol clusters upon hydration
Ab initio and density functional methods have been employed to study the structure, stability,
and spectral properties of various ethylene glycol (EG m) and ethylene glycol–water (EG m …
and spectral properties of various ethylene glycol (EG m) and ethylene glycol–water (EG m …
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
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 …
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 …
A detailed look at the bonding interactions in the microsolvation of monoatomic cations
Global and local descriptors of the properties of intermolecular bonding, formally derived
from independent methodologies (QTAIM, NCI, NBO, density differences) afford a highly …
from independent methodologies (QTAIM, NCI, NBO, density differences) afford a highly …
Microsolvation of heavy halides
Y Chamorro, E Flórez, A Maldonado… - … Journal of Quantum …, 2021 - Wiley Online Library
The fundamental question of how intermolecular interactions lead to the stabilization of
heavy halides (Br−, I−, At−) microsolvated with up to six explicit water molecules is …
heavy halides (Br−, I−, At−) microsolvated with up to six explicit water molecules is …