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Jonathan Thirman et al.
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Vincent Tognetti et al.
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James L. McDonagh et al.
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Jan Rezac et al.
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Partitioning dynamic electron correlation energy: Viewing Moller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning
James L. McDonagh et al.
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The Halogen Bond
Gabriella Cavallo et al.
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Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities
Fernando Jose Holguin-Gallego et al.
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Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method
Alex L. Wilson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory
Vytor Oliveira et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
Peter Maxwell et al.
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Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory
Rodrigo Chavez-Calvillo et al.
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On The Nature of the Halogen Bond
Changwei Wang et al.
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Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
Kevin E. Riley et al.
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On the Physical Nature of Halogen Bonds: A QTAIM Study
Olga A. Syzgantseva et al.
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Anthony J. Stone
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Hydrogen and halogen bonds are ruled by the same mechanisms
Slawomir J. Grabowski
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Intramolecular halogen-halogen bonds?
Mikael P. Johansson et al.
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The relative roles of electrostatics and dispersion in the stabilization of halogen bonds
Kevin E. Riley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Definition of the halogen bond (IUPAC Recommendations 2013)
Gautam R. Desiraju et al.
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Unexpected trends in halogen-bond based noncovalent adducts
Stefan M. Huber et al.
CHEMICAL COMMUNICATIONS (2012)
Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective
Lando P. Wolters et al.
CHEMISTRYOPEN (2012)
Competition between hydrogen bond and halogen bond in complexes of formaldehyde with hypohalous acids
Qingzhong Li et al.
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Br center dot center dot center dot O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone
Kevin E. Riley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Investigations into the nature of halogen bonding including symmetry adapted perturbation theory analyses
Kevin E. Riley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Halogen bonding:: the σ-hole
Timothy Clark et al.
JOURNAL OF MOLECULAR MODELING (2007)
Interacting quantum atoms:: A correlated energy decomposition scheme based on the Quantum Theory of Atoms in Molecules
MA Blanco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
From weak to strong interactions:: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H•••F-Y systems
E Espinosa et al.
JOURNAL OF CHEMICAL PHYSICS (2002)