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Physical Chemistry Chemical Physics, ISSN 1463-9076, 06/2014, Volume 16, Issue 22, pp. 10943 - 10958
The first systematic electronic resolution study of a series of urea-based anion receptor complexes is presented. The hydrogen bonding in these multi-component... 
CHEMISTRY HIGHLIGHTS | DIFFERENT TEMPERATURES | EXPERIMENTAL ELECTRON-DENSITY | CENTER-DOT-O | WEAK-INTERACTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | X-RAY | TOPOLOGICAL ANALYSIS | CHEMISTRY, PHYSICAL | DIFFRACTION DATA | INTERMOLECULAR INTERACTIONS | HYDROGEN-BONDS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 05/2014, Volume 16, Issue 22, pp. 10943 - 10958
The first systematic electronic resolution study of a series of urea-based anion receptor complexes is presented. The hydrogen bonding in these multi-component... 
Charge density | Anions | Receptors | Hydrogen bonds | Electronics | Criteria | Hydrogen bonding | Strength
Journal Article
Chemistry Central Journal, ISSN 1752-153X, 12/2014, Volume 8, Issue 1, pp. 1 - 15
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2012, Volume 116, Issue 40, pp. 9791 - 9801
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2017, Volume 121, Issue 46, pp. 8962 - 8972
The intra- and intermolecular bonding in the known phase of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate, TKX-50, has been analyzed on the basis of the... 
LAMBDA/2 CONTAMINATION | EXPERIMENTAL ELECTRON-DENSITY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HIGH-ENERGY EXPLOSIVES | DIFFRACTION DATA | CRYSTAL PACKING | DIHYDROXYLAMMONIUM 5,5'-BISTETRAZOLE-1,1'-DIOLATE TKX-50 | HARTREE-FOCK | DECOMPOSITION KINETICS | HYDROGEN-BONDS
Journal Article
Annals of Biomedical Engineering, ISSN 0090-6964, 2/2018, Volume 46, Issue 2, pp. 310 - 317
Journal Article
Physica Scripta, ISSN 0031-8949, 04/2013, Volume 87, Issue 4, pp. 48102 - 38
Narrating my scientific career, I show in this paper how, starting as a computational and theoretical chemist, I got naturally involved with x-ray... 
WAVE-FUNCTIONS | PHYSICS, MULTIDISCIPLINARY | REACTION PATHS | AGOSTIC INTERACTIONS | METAL-METAL | EXPERIMENTAL ELECTRON-DENSITY | O HYDROGEN-BONDS | X-RAY | TOPOLOGICAL ANALYSIS | C-H...O | AVERAGED FERMI HOLES | Charge density | Mathematical analysis | Encounters | X-rays | Crystals | Chemists | Proposals | Computer programs
Journal Article
RUSSIAN CHEMICAL REVIEWS, ISSN 0036-021X, 2019, Volume 88, Issue 7, pp. 677 - 716
Single-crystal X-ray diffraction studies are among the best experimental methods for elucidating the structure of chemical compounds. Recently, their focus has... 
PSEUDOATOM DATA-BANK | EXPERIMENTAL ELECTRON-DENSITY | D-ORBITAL OCCUPANCIES | THEORETICAL DATA-BANK | ENTROPY METHOD MEM | ANISOTROPIC DISPLACEMENT PARAMETERS | FOCK WAVE-FUNCTIONS | HIRSHFELD-ATOM REFINEMENT | CONSTRAINED-VARIATION METHOD | CHEMISTRY, MULTIDISCIPLINARY | AB-INITIO CALCULATION
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2015, Volume 119, Issue 1, pp. 590 - 598
This paper presents topological analysis of charge density from multipolar refinement and ab initio calculations for both melamine-barbital co-crystal and... 
5,5-DIETHYLBARBITURIC ACID | MATERIALS SCIENCE, MULTIDISCIPLINARY | EXPERIMENTAL ELECTRON-DENSITY | COMPLEXES | SECONDARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | POLYMORPHISM | MODEL | ARCHITECTURE | METAL | TAUTOMERISM | INTERMOLECULAR INTERACTIONS
Journal Article
Crystal Growth & Design, ISSN 1528-7483, 05/2011, Volume 11, Issue 5, pp. 1855 - 1862
Experimental charge density distribution in 2, 5-dichloro-1, 4-benzoquinone has been carried out using high resolution X-ray diffraction data at 90 K to... 
NONBONDED ATOMIC CONTACTS | SHG-ACTIVE CRYSTAL | DIVALENT SULFUR | HYDROGEN-BOND | MATERIALS SCIENCE, MULTIDISCIPLINARY | EXPERIMENTAL ELECTRON-DENSITY | X-RAY | CRYSTALLOGRAPHY | DIRECTIONAL PREFERENCES | PARAMETERS | CHEMISTRY, MULTIDISCIPLINARY | INTERMOLECULAR INTERACTIONS
Journal Article
CRYSTAL GROWTH & DESIGN, ISSN 1528-7483, 11/2012, Volume 12, Issue 11, pp. 5373 - 5386
Trimers based on intermolecular halogen-bonding interactions (Hal(3)-synthons) have been studied in hexachlorobenzene, hexabromobenzene, pentachlorophenol, and... 
CRYSTAL-STRUCTURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | EXPERIMENTAL ELECTRON-DENSITY | ULTRASOFT PSEUDOPOTENTIALS | TOTAL-ENERGY CALCULATIONS | DIFFRACTION DATA | CRYSTALLOGRAPHY | NUCLEAR-QUADRUPOLE RESONANCE | CHEMISTRY, MULTIDISCIPLINARY | WEAK | HALOGEN INTERACTIONS | X-RAY | PACKING
Journal Article
ChemPhysChem, ISSN 1439-4235, 08/2015, Volume 16, Issue 12, pp. 2530 - 2533
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2015, Volume 17, Issue 38, pp. 25411 - 25420
Experimental charge density analysis combined with the quantum crystallographic technique of X-ray wavefunction refinement (XWR) provides quantitative insights... 
TAUTOMERIC PREFERENCE | LOCALIZABILITY | RECEPTOR ANTAGONIST C30H30N6O3S | HYDROGEN-BOND | EXPERIMENTAL ELECTRON-DENSITY | MOLECULAR-CRYSTALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NEUTRON-DIFFRACTION | CHEMISTRY, PHYSICAL | HIRSHFELD ATOM REFINEMENT | HALOGEN | CONFORMATION
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 05/2019, Volume 282, pp. 292 - 302
A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In... 
Ionic liquids | IFC-COSMO | Ionic fragment | σ-Profile | VLE | VAPOR-LIQUID | PERFORMANCE | BINARY-SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | sigma-Profile | PHASE-EQUILIBRIUM | MIXTURES | REAL SOLVENTS | SAC | EXCESS-ENTHALPIES | ACTIVITY-COEFFICIENTS | SCREENING MODEL | Thermodynamics | Analysis | Methods
Journal Article
Acta Crystallographica Section B, ISSN 0108-7681, 10/2010, Volume 66, Issue 5, pp. 559 - 567
Journal Article