Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities

(2016) Fernando José Holguín-Gallego et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydrogen bond cooperativity and anticooperativity within the water hexamer

(2016) José Manuel Guevara-Vela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective

(2016) José Manuel Guevara-Vela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes

(2015) David Ferro-Costas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrafast excited state hydrogen atom transfer in salicylideneaniline driven by changes in aromaticity

(2015) Luis Gutiérrez-Arzaluz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

(2014) David Ferro-Costas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

(2013) José Manuel Guevara-Vela et al.   CHEMISTRY-A EUROPEAN JOURNAL

Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study

(2013) Cristina Trujillo et al.   JOURNAL OF MOLECULAR STRUCTURE

Cooperativity between hydrogen bonds and beryllium bonds in (H2O)nBeX2 (n = 1–3, X = H, F) complexes. A new perspective

(2012) Laura Albrecht et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy

(2012) C. Perez et al.   SCIENCE

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics

(2011) Franck Fuster et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

(2011) Davide Tiana et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

(2010) Simone Kossmann et al.   Journal of Chemical Theory and Computation