Halogen Bonds in Clathrate Cages: A Real Space Perspective

The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates

(2017) Hana Dureckova et al.   FARADAY DISCUSSIONS

Nature of the valence excited states of bromine in the T and P clathrate cages

(2017) Fidel A. Batista-Romero et al.   JOURNAL OF CHEMICAL PHYSICS

Nature of the guest-host interactions for dibromine in the T, P, and H clathrate cages

(2017) Fidel A. Batista-Romero et al.   JOURNAL OF CHEMICAL PHYSICS

Is Br2 hydration hydrophobic?

(2017) A. Alcaraz-Torres et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Eduardo Romero-Montalvo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density

(2017) José Manuel Guevara-Vela et al.   THEORETICAL CHEMISTRY ACCOUNTS

The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates

(2017) Hana Dureckova et al.   FARADAY DISCUSSIONS

The Halogen Bond

(2016) Gabriella Cavallo et al.   CHEMICAL REVIEWS

Communication: Evidence of halogen bonds in clathrate cages

(2016) David Ochoa-Resendiz et al.   JOURNAL OF CHEMICAL PHYSICS

A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexes

(2016) Ricardo Franklin-Mergarejo et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular simulations and density functional theory calculations of bromine in clathrate hydrate phases

(2016) Hana Dureckova et al.   JOURNAL OF CHEMICAL PHYSICS

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

(2016) Peter Maxwell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Does Fluorine Participate in Halogen Bonding?

(2015) Kiamars Eskandari et al.   CHEMISTRY-A EUROPEAN JOURNAL

An Interacting Quantum Atoms Analysis of the Metal–Metal Bond in [M2(CO)8]n Systems

(2015) Davide Tiana et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Halogen–halogen interactions in perhalogenated ethanes: An interacting quantum atoms study

(2015) Meziane Yahia-Ouahmed et al.   Computational and Theoretical Chemistry

Stilbene photoisomerization driving force as revealed by the topology of the electron density and QTAIM properties

(2015) Luis Gutiérrez-Arzaluz et al.   Computational and Theoretical Chemistry

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

Complementarity of QTAIM and ELF Partitions: Deeper Understanding of the Anomeric Effect

(2013) David Ferro-Costas et al.   Journal of Chemical Theory and Computation

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

On the Physical Nature of Halogen Bonds: A QTAIM Study

(2013) Olga A. Syzgantseva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water–Halogen Interactions in Chlorine and Bromine Clathrate Hydrates: An Example of Multidirectional Halogen Bonding

(2013) Konstantin A. Udachin et al.   Journal of Physical Chemistry C

Definition of the halogen bond (IUPAC Recommendations 2013)

(2013) Gautam R. Desiraju et al.   PURE AND APPLIED CHEMISTRY

Bonding between strongly repulsive metal atoms: an oxymoron made real in a confined space of endohedral metallofullerenes

(2012) Alexey A. Popov et al.   CHEMICAL COMMUNICATIONS

Charge Density Analysis and Topological Properties of Hal3-Synthons and Their Comparison with Competing Hydrogen Bonds

(2012) Mariya E. Brezgunova et al.   CRYSTAL GROWTH & DESIGN

QTAIM Characteristics of Halogen Bond and Related Interactions

(2012) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

Large Shift and Small Broadening of Br2Valence Band upon Dimer Formation with H2O: An Ab Initio Study

(2011) Ricardo Franklin-Mergarejo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure, spectroscopy and dynamics of halogen molecules interacting with water

(2009) Margarita I. Bernal-Uruchurtu§ et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

On the Unusual Properties of Halogen Bonds: A Detailed ab Initio Study of X2−(H2O)1−5clusters (X = Cl and Br)

(2009) Margarita I. Bernal-Uruchurtu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamical interrogation of the hydration cage of bromine in single crystal clathrate hydrates versus water

(2008) I. U. Goldschleger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-Dimensional H2O−Cl2and H2O−Br2Potential Surfaces:  An Ab Initio Study of Ground and Valence Excited Electronic States

(2007) Ramón Hernández-Lamoneda et al.   JOURNAL OF PHYSICAL CHEMISTRY A