On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid⋯I2 and DABCO⋯I2 complexes

Halogen Bonding: An Interim Discussion

(2013) Peter Politzer et al.   CHEMPHYSCHEM

Halogen Bonds: Benchmarks and Theoretical Analysis

(2013) Sebastian Kozuch et al.   Journal of Chemical Theory and Computation

Halogen bonding and other σ-hole interactions: a perspective

(2013) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study

(2013) P. Deepa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Sensitivity of pnicogen, chalcogen, halogen and H-bonds to angular distortions

(2012) Upendra Adhikari et al.   CHEMICAL PHYSICS LETTERS

Halogen Bonding-Based “Catch and Release”: Reversible Solid-State Entrapment of Elemental Iodine with Monoalkylated DABCO Salts

(2012) Anssi Peuronen et al.   CRYSTAL GROWTH & DESIGN

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

On the Nature of the Stabilization of Benzene⋅⋅⋅Dihalogen and Benzene⋅⋅⋅Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations

(2011) Elango Munusamy et al.   CHEMPHYSCHEM

Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

on the Nature of Stabilization in Weak, Medium, and Strong Charge-Transfer Complexes: CCSD(T)/CBS and SAPT Calculations

(2011) S. Karthikeyan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A π-stacked phenylacetylene dimer

(2011) Surajit Maity et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study

(2011) Wiktor Zierkiewicz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes

(2010) Michal Kolář et al.   CHEMPHYSCHEM

Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components†

(2010) Róbert Sedlák et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adenine ribbon stabilized by Watson–Crick and Hoogsteen hydrogen Bonds: WFT and DFT study

(2010) Wiktor Zierkiewicz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions

(2010) Claudio A. Morgado et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations

(2010) Marie Zgarbová et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis of Energy Stabilization inside the Hydrophobic Core of Rubredoxin

(2009) Karel Berka et al.   CHEMPHYSCHEM

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

(2009) Laszlo Fusti Molnar et al.   JOURNAL OF CHEMICAL PHYSICS

On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations

(2009) Jiong Ran et al.   Journal of Chemical Theory and Computation

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations

(2009) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Hydrogen-Bonded Complexes of Phenylacetylene with Water, Methanol, Ammonia, and Methylamine. The Origin of Methyl Group-Induced Hydrogen Bond Switching

(2009) Robert Sedlak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nature of Bonding in Nine Planar Hydrogen-Bonded Adenine···Thymine Base Pairs

(2009) Jiong Ran et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Infrared–optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of C–H⋯π interactions

(2009) Surajit Maity et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Study on the Complexes of Benzene with Isoelectronic Nitrogen-Containing Heterocycles

(2008) Weizhou Wang et al.   CHEMPHYSCHEM

Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

(2008) Michal Pitoňák et al.   CHEMPHYSCHEM

Another role of proline: stabilization interactions in proteins and protein complexes concerning proline and tryptophane

(2008) Lada Biedermannova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nature and magnitude of aromatic stacking of nucleic acid bases

(2008) Jiří Šponer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS