Validation of Chemical Bonding by Charge-Density Descriptors: The Current Scenario

Acetazolamide polymorphism: a case of hybridization induced polymorphism?

(2016) Sounak Sarkar et al.   CHEMICAL COMMUNICATIONS

“Conformational lock” via unusual intramolecular C–F⋯OC and C–H⋯Cl–C parallel dipoles observed in in situ cryocrystallized liquids

(2016) Dhananjay Dey et al.   CHEMICAL COMMUNICATIONS

Exploring the Gradient Paths and Zero Flux Surfaces of Molecular Electrostatic Potential

(2016) Anmol Kumar et al.   Journal of Chemical Theory and Computation

Electron Density Analysis of the “O–O” Charge-Shift Bonding in Rubrene Endoperoxide

(2016) Venkatesha R. Hathwar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and Theoretical Electron Density Analysis of Copper Pyrazine Nitrate Quasi-Low-Dimensional Quantum Magnets

(2016) Leonardo H. R. Dos Santos et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Putting pressure on aromaticity along with in situ experimental electron density of a molecular crystal

(2016) Nicola Casati et al.   Nature Communications

Synchrotron powder diffraction of silicon: high-quality structure factors and electron density

(2016) Nanna Wahlberg et al.   Acta Crystallographica A-Foundation and Advances

Low-temperature powder X-ray diffraction measurements in vacuum: analysis of the thermal displacement of copper

(2016) Nanna Wahlberg et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Hydrogen atoms can be located accurately and precisely by x-ray crystallography

(2016) M. Woinska et al.   Science Advances

Anagostic Interactions under Pressure: Attractive or Repulsive?

(2015) Wolfgang Scherer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Observation of a reversible isomorphous phase transition and an interplay of “σ-holes” and “π-holes” in Fmoc-Leu-ψ[CH2-NCS]

(2015) Rumpa Pal et al.   CHEMICAL COMMUNICATIONS

Chemical Bonding and Electronic Localization in a GaIAmide

(2015) Maja K. Thomsen et al.   CHEMISTRY-A EUROPEAN JOURNAL

How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?

(2015) Mark A. Spackman   CRYSTAL GROWTH & DESIGN

“Conformational Simulation” of Sulfamethizole by Molecular Complexation and Insights from Charge Density Analysis: Role of Intramolecular S···O Chalcogen Bonding

(2015) Sajesh P. Thomas et al.   CRYSTAL GROWTH & DESIGN

Bonding Nature of LiCoO2 by Topological Analysis of Electron Density from X-ray Diffraction

(2015) Eiji NISHIBORI et al.   ELECTROCHEMISTRY

DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules

(2015) Anmol Kumar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Inter- and Intramolecular Interactions in Crystalline 2-Nitrobenzoic Acid—An Experimental and Theoretical QTAIM Analysis

(2015) Vladimir V. Zhurov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Powder X-ray Diffraction Electron Density of Cubic Boron Nitride

(2015) Nanna Wahlberg et al.   Journal of Physical Chemistry C

Experimental validation of ‘pnicogen bonding’ in nitrogen by charge density analysis

(2015) Sounak Sarkar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energetics of non-covalent interactions from electron and energy density distributions

(2015) Gabriele Saleh et al.   Computational and Theoretical Chemistry

Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysis

(2015) Bartosz Zarychta et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Quantitative analysis of intermolecular interactions in orthorhombic rubrene

(2015) Venkatesha R. Hathwar et al.   IUCrJ

Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges

(2015) Piero Macchi et al.   IUCrJ

Probing the Zintl-Klemm Concept: A Combined Experimental and Theoretical Charge Density Study of the Zintl Phase CaSi

(2014) Iryna M. Kurylyshyn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Experimental Charge Density Study of a Silylone

(2014) Benedikt Niepötter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Charge density analysis for crystal engineering

(2014) Anna Krawczuk et al.   Chemistry Central Journal

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

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

Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole

(2014) Ioana Sovago et al.   CRYSTAL GROWTH & DESIGN

Relationships between Electron Density and Magnetic Properties in Water-Bridged Dimetal Complexes

(2014) Jacob Overgaard et al.   INORGANIC CHEMISTRY

Hirshfeld atom refinement for modelling strong hydrogen bonds

(2014) Magdalena Woińska et al.   Acta Crystallographica A-Foundation and Advances

Contemporary X-ray electron-density studies using synchrotron radiation

(2014) Mads R. V. Jørgensen et al.   IUCrJ

Contributions of charge-density research to medicinal chemistry

(2014) Birger Dittrich et al.   IUCrJ

Hirshfeld atom refinement

(2014) Silvia C. Capelli et al.   IUCrJ

First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments

(2014) Maxime Deutsch et al.   IUCrJ

PolaBer: a program to calculate and visualize distributed atomic polarizabilities based on electron density partitioning

(2014) Anna Krawczuk et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Comparative study of X-ray charge-density data on CoSb3

(2013) Mette Stokkebro Schmøkel et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Direct Evidence of Cation Disorder in Thermoelectric Lead Chalcogenides PbTe and PbS

(2013) Sofie Kastbjerg et al.   ADVANCED FUNCTIONAL MATERIALS

A Unifying Bonding Concept for Metal Hydrosilane Complexes

(2013) Wolfgang Scherer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

An Experimental Charge Density Study of Two Isomers of Hexasilabenzene

(2013) Daniel Kratzert et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Halogen bonding in fluorine: experimental charge density study on intermolecular F⋯F and F⋯S donor–acceptor contacts

(2013) Mysore S. Pavan et al.   CHEMICAL COMMUNICATIONS

Experimental evidence for ‘carbon bonding’ in the solid state from charge density analysis

(2013) Sajesh P. Thomas et al.   CHEMICAL COMMUNICATIONS

Chemical Bond Characterization of a Mixed-Valence Tri-Cobalt Complex, Co3(μ-admtrz)4(μ-OH)2(CN)6·2H2O

(2013) Lai-Chin Wu et al.   INORGANIC CHEMISTRY

NCImilano: an electron-density-based code for the study of noncovalent interactions

(2013) Gabriele Saleh et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Diffraction studies under in situ electric field using a large-area hybrid pixel XPAD detector

(2013) Pierre Fertey et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

On the Chemical Shifts of Agostic Protons

(2013) José Enrique Barquera-Lozada et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cl···Cl Interactions in Molecular Crystals: Insights from the Theoretical Charge Density Analysis

(2013) Mikhail V. Vener et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Lone Pairs: An Electrostatic Viewpoint

(2013) Anmol Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The X–C⋯Y (X = O/F, Y = O/S/F/Cl/Br/N/P) ‘carbon bond’ and hydrophobic interactions

(2013) Devendra Mani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron Localisation in Ga-Heterocyclic Compounds

(2013) James A. Platts et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Structure and Chemical Bonding of ScNiB4

(2013) Georg Eickerling et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Experimental Electron Density Studies of Inorganic Materials

(2013) Mette Stokkebro Schmøkel et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS2: a combined experimental and theoretical electron density study

(2013) Mette S. Schmøkel et al.   Chemical Science

Modern charge density studies: the entanglement of experiment and theory

(2013) Piero Macchi   Crystallography Reviews

Experimental determination of core electron deformation in diamond

(2013) Niels Bindzus et al.   Acta Crystallographica A-Foundation and Advances

Experimental dynamic electron densities of multipole models at different temperatures

(2012) Swastik Mondal et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data

(2012) Maxime Deutsch et al.   ACTA CRYSTALLOGRAPHICA SECTION A

A comparison of electron density from Hirshfeld-atom refinement, X-ray wavefunction refinement and multipole refinement on three urea derivatives

(2012) Lilianna Chęcińska et al.   CRYSTENGCOMM

Testing the Concept of Hypervalency: Charge Density Analysis of K2SO4

(2012) Mette S. Schmøkel et al.   INORGANIC CHEMISTRY

Advances in Understanding of Chemical Bonding: Inputs from Experimental and Theoretical Charge Density Analysis

(2012) Deepak Chopra   JOURNAL OF PHYSICAL CHEMISTRY A

Anharmonic Motion in Experimental Charge Density Investigations

(2012) Regine Herbst-Irmer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Debye–Scherrer camera at synchrotron sources: a revisit

(2012) Tine Straasø et al.   JOURNAL OF SYNCHROTRON RADIATION

Meaningful Structural Descriptors from Charge Density

(2011) Dietmar Stalke    CHEMISTRY-A EUROPEAN JOURNAL

Halogen Bonding in 2,5-Dichloro-1,4-benzoquinone: Insights from Experimental and Theoretical Charge Density Analysis

(2011) Venkatesha R. Hathwar et al.   CRYSTAL GROWTH & DESIGN

Charge Density Analysis of Heterohalogen (Cl···F) and Homohalogen (F···F) Intermolecular Interactions in Molecular Crystals: Importance of the Extent of Polarizability

(2011) Venkatesha R. Hathwar et al.   CRYSTAL GROWTH & DESIGN

Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering

(2011) Venkatesha R. Hathwar et al.   CRYSTAL GROWTH & DESIGN

Role of organic fluorine in crystal engineering

(2011) Deepak Chopra et al.   CRYSTENGCOMM

Experimental and Theoretical Charge Density Studies at Subatomic Resolution

(2011) A. Fischer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extending the Supramolecular Synthon Based Fragment Approach (SBFA) for Transferability of Multipole Charge Density Parameters to Monofluorobenzoic Acids and their Cocrystals with Isonicotinamide: Importance of C–H···O, C–H···F, and F···F Intermolecular Regions

(2011) Venkatesha R. Hathwar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multipole electron-density modelling of synchrotron powder diffraction data: the case of diamond

(2010) H. Svendsen et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Nature of Cl···Cl Intermolecular Interactions via Experimental and Theoretical Charge Density Analysis: Correlation of Polar Flattening Effects with Geometry

(2010) Venkatesha R. Hathwar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revealing Noncovalent Interactions

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

The Nature of Halogen⋅⋅⋅Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis

(2009) Thai Thanh Thu Bui et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Foundations of residual-density analysis

(2008) Kathrin Meindl et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Charge density distribution ofKMnF3under high pressure

(2008) S. Aoyagi et al.   PHYSICAL REVIEW B

Out-of-equilibrium charge density distribution of spin crossover complexes from steady-state photocrystallographic measurements: experimental methodology and results

(2008) Sébastien Pillet et al.   ZEITSCHRIFT FUR KRISTALLOGRAPHIE