Bond Analysis in Dihalogen-Halide and Dihalogen-Dimethylchalcogenide Systems

Automatic Generation of Auxiliary Basis Sets

(2017) Georgi L. Stoychev et al.   Journal of Chemical Theory and Computation

Bonding Analysis in Homo- and Hetero-Trihalide Species: A Charge Displacement Study

(2016) Gianluca Ciancaleoni et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Advances in Charge Displacement Analysis

(2016) Giovanni Bistoni et al.   Journal of Chemical Theory and Computation

How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes

(2016) Giovanni Bistoni et al.   Chemical Science

A PGSE NMR approach to the characterization of single and multi-site halogen-bonded adducts in solution

(2016) Gianluca Ciancaleoni et al.   RSC Advances

Fluorine-Rich Fluorides: New Insights into the Chemistry of Polyfluoride Anions

(2015) Thomas Vent-Schmidt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems

(2015) Laura Koskinen et al.   CRYSTAL GROWTH & DESIGN

Modification of the supramolecular structure of [(thione)IY] (Y = Cl, Br) systems by cooperation of strong halogen bonds and hydrogen bonds

(2015) L. Koskinen et al.   CRYSTENGCOMM

Quantitative assessment of the carbocation/carbene character of the gold–carbene bond

(2015) Keith M. Azzopardi et al.   DALTON TRANSACTIONS

Charge-displacement analysis as a tool to study chalcogen bonded adducts and predict their association constants in solution

(2015) Gianluca Ciancaleoni et al.   DALTON TRANSACTIONS

Simple and Efficient Synthesis of 5-Substituted-3-phenyl-2-thioxoimidazolidin-4-one Derivatives fromS-Amino Acids and Phenylisothiocyanate in Et3N/DMF-H2O

(2015) Asha D. Jangale et al.   SYNTHETIC COMMUNICATIONS

Selectively Measuring π Back-Donation in Gold(I) Complexes by NMR Spectroscopy

(2014) Gianluca Ciancaleoni et al.   CHEMISTRY-A EUROPEAN JOURNAL

On The Nature of the Halogen Bond

(2014) Changwei Wang et al.   Journal of Chemical Theory and Computation

The many faces of halogen bonding: a review of theoretical models and methods

(2014) Lando P. Wolters et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The essential role of charge-shift bonding in hypervalent prototype XeF2

(2013) Benoît Braïda et al.   Nature Chemistry

Definition of the halogen bond (IUPAC Recommendations 2013)

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

Adducts of S/Se Donors with Dihalogens as a Source of Information for Categorizing the Halogen Bonding

(2012) M. Carla Aragoni et al.   CRYSTAL GROWTH & DESIGN

Halogen bonding versuschalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

(2012) Antonio Bauzá et al.   CRYSTENGCOMM

DFT, AIM, and NBO analyses of 1-methyl-2-thioxoimidazolidin-4-one tautomers and their complexes with iodine

(2012) H. Tavakol et al.   JOURNAL OF STRUCTURAL CHEMISTRY

A Study on the Biological Activity of 2-thioxo-imidazolidin-4-ones

(2012) Sudha Vengurlekar et al.   Letters in Drug Design & Discovery

Synthesis and anti-HIV evaluation of new 2-Thioxoimidazolidin-4-ones and their Arylidine (styryl) derivatives

(2012) D. H. Mahajan et al.   PHARMACEUTICAL CHEMISTRY JOURNAL

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

(2012) Lando P. Wolters et al.   ChemistryOpen

A Unique Case of Oxidative Addition of Interhalogens IX (X=Cl, Br) to Organodiselone Ligands: Nature of the Chemical Bonding in Asymmetric ISeX Polarised Hypervalent Systems

(2011) Emilio José Juárez-Pérez et al.   CHEMISTRY-A EUROPEAN JOURNAL

Interactions of Antithyroid Drugs and Their Analogues with Halogens and their Biological Implications

(2011) Gouriprasanna Roy et al.   CRYSTAL GROWTH & DESIGN

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

(2011) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

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

Microwave-Assisted Solid-Phase Synthesis of 4,5-Dihydroxy-1,3-dialkyl-4,5-diarylimidazolidine-2-thione and Thiohydantoins

(2011) Mohammad M. Ghanbari et al.   SYNTHETIC COMMUNICATIONS

Polyfluoride Anions, a Matrix-Isolation and Quantum-Chemical Investigation

(2010) Sebastian Riedel et al.   INORGANIC CHEMISTRY

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

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

Soft-Soft Interactions Involving Iodoselenophosphonium Cations: Supramolecular Structures of Iodine Adducts of Bulky Trialkylphosphane Selenides

(2008) Wolf-W. du Mont et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Interaction of Methimazole with I2: X-ray Crystal Structure of the Charge Transfer Complex Methimazole−I2. Implications for the Mechanism of Action of Methimazole-Based Antithyroid Drugs

(2008) Francesco Isaia et al.   JOURNAL OF MEDICINAL CHEMISTRY

Bond Orbitals from Chemical Valence Theory

(2008) Artur Michalak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

(2007) Leonardo Belpassi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY