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

On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms

(2013) Vincent Tognetti et al.   JOURNAL OF CHEMICAL PHYSICS

A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M2X2 (M=Li, Na, K; X=H, OH, F, Cl)

(2012) Piotr Dem'yanov et al.   CHEMISTRY-A EUROPEAN JOURNAL

On The Lower Lewis Basicity of Siloxanes Compared to Ethers

(2012) Jack Passmore et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2−6)

(2012) Javier Segarra-Martí et al.   JOURNAL OF CHEMICAL PHYSICS

The water hexamer: Three-body interactions, structures, energetics, and OH-stretch spectroscopy at finite temperature

(2012) C. J. Tainter et al.   JOURNAL OF CHEMICAL PHYSICS

Visualizing Internal Stabilization in Weakly Bound Systems Using Atomic Energies: Hydrogen Bonding in Small Water Clusters

(2012) Laura Albrecht et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both

(2012) Yimin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

The Nature of the Interaction of Organoselenium Molecules with Diiodine

(2011) Timur I. Madzhidov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules

(2011) Marco García-Revilla 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

Definition of the hydrogen bond (IUPAC Recommendations 2011)

(2011) Elangannan Arunan et al.   PURE AND APPLIED CHEMISTRY

Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

(2010) Davide Tiana et al.   Journal of Chemical Theory and Computation

Inter- and intramolecular dispersion interactions

(2010) Marcel Swart et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structural Studies of the Water Hexamer

(2010) Gina Hincapié et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride

(2010) A. Daniel Boese et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards the complete understanding of water by a first-principles computational approach

(2009) Krzysztof Szalewicz et al.   CHEMICAL PHYSICS LETTERS

Supramolecular association of water molecules forming discrete clusters in the voids of coordination polymers

(2009) Madhab C. Das et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

(2009) P. B. Coto et al.   Journal of Chemical Theory and Computation

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

QTAIM Study of an α-Helix Hydrogen Bond Network

(2009) Shenna M. LaPointe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electron Donation in the Water-Water Hydrogen Bond

(2008) Rustam Z. Khaliullin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective

(2008) A. Martín Pendás et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY