Revealing Factors Influencing the Fluorine-Centered Non-Covalent Interactions in Some Fluorine-Substituted Molecular Complexes: Insights from First-Principles Studies

Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis

(2018) Jonathan Thirman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective

(2017) Pradeep R. Varadwaj   HELVETICA CHIMICA ACTA

The effect of like-charge attraction on aerosol growth in the atmosphere of Titan

(2017) Eric B. Lindgren et al.   ICARUS

Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion

(2017) Lindsey N. Anderson et al.   Journal of Chemical Theory and Computation

Hybrid organic-inorganic CH3 NH3 PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design

(2017) Arpita Varadwaj et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages

(2017) Cornelius Gropp et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact

(2017) Sören Rösel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The σ-hole revisited

(2017) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Imaging the halogen bond in self-assembled halogenbenzenes on silver

(2017) Zhumin Han et al.   SCIENCE

Characterization of fluorine-centred `F...O' σ-hole interactions in the solid state

(2017) Abhishek Sirohiwal et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Directional O...F halogen bonds

(2017) Christian Jelsch et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Can Fluorine form Halogen Bond? Investigation of Halogen Bonds through Steric Charge

(2017) Akram Mahmudi Koohi et al.   ChemistrySelect

Direct quantitative measurement of the C═O⋅⋅⋅H–C bond by atomic force microscopy

(2017) Shigeki Kawai et al.   Science Advances

Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level

(2017) Marius Buerkle et al.   Scientific Reports

Competition between Hexagonal and Tetragonal Hexabromobenzene Packing on Au(111)

(2016) Han Huang et al.   ACS Nano

Regions of attraction between like-charged conducting spheres

(2016) John Lekner   AMERICAN JOURNAL OF PHYSICS

The Halogen Bond

(2016) Gabriella Cavallo et al.   CHEMICAL REVIEWS

Interhalogen Interactions in the Light of Geometrical Correction

(2016) Binoy K. Saha et al.   CRYSTAL GROWTH & DESIGN

Like Charges Attract?

(2016) Tianshan Zhao et al.   Journal of Physical Chemistry Letters

Contact Potentials, Fermi Level Equilibration, and Surface Charging

(2016) Pekka Peljo et al.   LANGMUIR

Experimental and computational analysis of supramolecular motifs involving Csp2(aromatic)–F and CF3 groups in organic solids

(2016) Piyush Panini et al.   NEW JOURNAL OF CHEMISTRY

Electrostatically enhanced F⋯F interactions through hydrogen bonding, halogen bonding and metal coordination: an ab initio study

(2016) Antonio Bauzá et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Progress in the theory of electrostatic interactions between charged particles

(2016) Eric B. Lindgren et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination

(2016) Dhananjay Dey et al.   PHYSICAL CHEMISTRY 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

Extended Halogen Bonding between Fully Fluorinated Aromatic Molecules

(2015) Shigeki Kawai et al.   ACS Nano

London Dispersion in Molecular Chemistry-Reconsidering Steric Effects

(2015) J. Philipp Wagner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Introduction: Fluorine Chemistry

(2015) Veronique Gouverneur et al.   CHEMICAL REVIEWS

Polyfluorinated Ethanes as Versatile Fluorinated C2-Building Blocks for Organic Synthesis

(2015) Valentine G. Nenajdenko et al.   CHEMICAL REVIEWS

Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

(2015) Maximillian J. S. Phipps et al.   CHEMICAL SOCIETY REVIEWS

Does Fluorine Participate in Halogen Bonding?

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

Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine'sσhole

(2015) Arpita Varadwaj et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Hexahalogenated and their mixed benzene derivatives as prototypes for the understanding of halogen···halogen intramolecular interactions: New insights from combined DFT, QTAIM-, and RDG-based NCI analyses

(2015) Pradeep R. Varadwaj et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Applications of Fluorine in Medicinal Chemistry

(2015) Eric P. Gillis et al.   JOURNAL OF MEDICINAL CHEMISTRY

Mathematical modeling and physical reality in noncovalent interactions

(2015) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine

(2015) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the microphysical effects of observed cloud edge charging

(2015) R. G. Harrison et al.   QUARTERLY JOURNAL OF THE ROYAL METEOROLOGICAL SOCIETY

Role of Steric Attraction and Bite-Angle Flexibility in Metal-Mediated C–H Bond Activation

(2015) Lando P. Wolters et al.   ACS Catalysis

Intuitive and counterintuitive noncovalent interactions of aromatic π regions with the hydrogen and the nitrogen of HCN

(2015) Jane S. Murray et al.   Journal of Computational Science

Does like attract like?

(2014) T. Murovec et al.   APPLIED PHYSICS LETTERS

Dispersion Interaction Stabilizes Sterically Hindered Double Fullerenes

(2014) Jun Zhang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Revealing the Polarizability of Organic Fluorine in the Trifluoromethyl Group: Implications in Supramolecular Chemistry

(2014) Venkatesha R. Hathwar et al.   CRYSTAL GROWTH & DESIGN

Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap

(2014) Piotr de Silva et al.   Journal of Chemical Theory and Computation

Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error

(2014) A. Otero-de-la-Roza et al.   Journal of Chemical Theory and Computation

Analysis of CF···FC Interactions on Cyclohexane and Naphthalene Frameworks

(2014) Rodrigo A. Cormanich et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dispersion Makes the Difference: Bisligated Transition States Found for the Oxidative Addition of Pd(PtBu3)2 to Ar-OSO2R and Dispersion-Controlled Chemoselectivity in Reactions with Pd[P(iPr)(tBu2)]2

(2014) Eirik Lyngvi et al.   ORGANOMETALLICS

Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue

(2014) Vincent Tognetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole

(2014) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dimers linked by type-I C—F...F—C contacts in (Z)-3-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-1-(pentafluorophenyl)-1H-pyrazol-5(4H)-one

(2013) Luis Alvarez-Thon et al.   ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS

Introduction of Fluorine and Fluorine-Containing Functional Groups

(2013) Theresa Liang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On critical points and exchange-related properties of intramolecular bonds between two electronegative atoms

(2013) Vincent Tognetti et al.   CHEMICAL PHYSICS LETTERS

Halogen Bonding: An Interim Discussion

(2013) Peter Politzer et al.   CHEMPHYSCHEM

A cartography of the van der Waals territories

(2013) Santiago Alvarez   DALTON TRANSACTIONS

Electrostatic forces on two almost touching nonspherical charged conductors

(2013) Aditya S. Khair   JOURNAL OF APPLIED PHYSICS

Halogen Bonds: Benchmarks and Theoretical Analysis

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

Are Halogen Bonded Structures Electrostatically Driven?

(2013) Anthony J. Stone   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Halogen bonding and other σ-hole interactions: a perspective

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

The relative roles of electrostatics and dispersion in the stabilization of halogen bonds

(2013) Kevin E. Riley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Definition of the halogen bond (IUPAC Recommendations 2013)

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

Structural Investigation of Weak Intermolecular Interactions in Fluorine Substituted Isomeric N-Benzylideneanilines

(2012) Gurpreet Kaur et al.   CRYSTAL GROWTH & DESIGN

Role of intermolecular interactions involving organic fluorine in trifluoromethylated benzanilides

(2012) Piyush Panini et al.   CRYSTENGCOMM

The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase

(2012) Yury Minenkov et al.   DALTON TRANSACTIONS

Electrostatic force between two conducting spheres at constant potential difference

(2012) John Lekner   JOURNAL OF APPLIED PHYSICS

Energetic materials containing fluorine. Design, synthesis and testing of furazan-containing energetic materials bearing a pentafluorosulfanyl group

(2012) Henry Martinez et al.   JOURNAL OF FLUORINE CHEMISTRY

Characterizing Agosticity Using the Quantum Theory of Atoms in Molecules: Bond Critical Points and Their Local Properties

(2012) Vincent Tognetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stable Alkanes Containing Very Long Carbon–Carbon Bonds

(2012) Andrey A. Fokin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrostatic calibration of sphere–sphere forces

(2012) John Lekner   MEASUREMENT SCIENCE and TECHNOLOGY

Electrostatics of two charged conducting spheres

(2012) J. Lekner   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Halogen bonding (X-bonding): A biological perspective

(2012) Matthew R. Scholfield et al.   PROTEIN SCIENCE

Hydrogen bonds with fluorine. Studies in solution, in gas phase and by computations, conflicting conclusions from crystallographic analyses

(2012) Hans-Jörg Schneider   Chemical Science

Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenylethane Riddle

(2011) Stefan Grimme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Organic fluorine compounds: a great opportunity for enhanced materials properties

(2011) Ricarda Berger et al.   CHEMICAL SOCIETY REVIEWS

Fluorine-Centered Halogen Bonding: A Factor in Recognition Phenomena and Reactivity

(2011) Pierangelo Metrangolo et al.   CRYSTAL GROWTH & DESIGN

Is Organic Fluorine Really “Not” Polarizable?

(2011) Deepak Chopra   CRYSTAL GROWTH & DESIGN

The fluorine atom as a halogen bond donor, viz. a positive site

(2011) Pierangelo Metrangolo et al.   CRYSTENGCOMM

Role of organic fluorine in crystal engineering

(2011) Deepak Chopra et al.   CRYSTENGCOMM

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Influence of Density Functional Approximations on Some Local Bader’s Atoms-in-Molecules Properties

(2011) Vincent Tognetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fluorine–Fluorine Interactions in the Solid State: An Experimental and Theoretical Study

(2011) Robert J. Baker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dihydrogen contacts in alkanes are subtle but not faint

(2011) Jorge Echeverría et al.   Nature Chemistry

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Directional Weak Intermolecular Interactions: σ-Hole Bonding

(2010) Jane S. Murray et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

(2010) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Welcome to ‘Fluorine in Medicinal Chemistry’

(2009) P Veeraraghavan Ramachandran   Future Medicinal Chemistry

Fluorine Bonding — How Does It Work In Protein−Ligand Interactions?

(2009) Peng Zhou et al.   Journal of Chemical Information and Modeling

Nonpolar Dihydrogen Bonds-On a Gliding Scale from Weak Dihydrogen Interaction to Covalent HH in Symmetric Radical Cations [HnE-H-H-EHn]+

(2008) Andreas Krapp et al.   CHEMISTRY-A EUROPEAN JOURNAL

Expansion of the σ-hole concept

(2008) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

Structural aspects of the intermolecular hydrogen bond strength: H-bonded complexes of aniline, phenol and pyridine derivatives

(2008) Halina Szatyłowicz   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY