QTCOVI – Theoretical and Computational Chemistry
QTCOVI – Theoretical and Computational Chemistry
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José Manuel Guevara-Vela
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Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine
Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds
Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine
Radical revelations: the pnictogen effect in linear acetylenes
Atoms in molecules in real space: a fertile field for chemical bonding
Wave function analyses of scandium-doped aluminium clusters, AlnSc (n = 1–24), and their CO2 fixation abilities
A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives
NNAIMQ: A neural network model for predicting QTAIM charges
Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach
Stronger-together: the cooperativity of aurophilic interactions
On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds
The nature of the intermolecular interaction in (H2X)2 (X = O, S, Se)
Interacting Quantum Atoms—A Review
Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space
Partition of electronic excitation energies: the IQA/EOM-CCSD method
An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.
Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde
Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density
Structural effects of trifluoromethylation and fluorination in gold(i) BIPHEP fluorothiolates
The bifunctional catalytic role of water clusters in the formation of acid rain
π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i)
Hydrogen bond cooperativity and anticooperativity within the water hexamer.
The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective
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