UB Paderborn / Katalog / Suche / in CDI

The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals

Molecules (Basel, Switzerland), 2022-06, Vol.27 (12), p.3690

2022

Link zum Volltext

Exploring the rare S-H...S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2017-08, Vol.73 (Pt 4), p.626-633

2017

Link zum Volltext

Verfügbarkeit prüfen

Experimental validation of 'pnicogen bonding' in nitrogen by charge density analysis

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (4), p.2330-2334

2015

Link zum Volltext

Verfügbarkeit prüfen

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

Chemical communications (Cambridge, England), 2014-01, Vol.50 (1), p.49-51

2014

Link zum Volltext

Verfügbarkeit prüfen

Is CH3NH3PbI3 Polar?

The journal of physical chemistry letters, 2016-07, Vol.7 (13), p.2412-2419

2016

Link zum Volltext

Verfügbarkeit prüfen

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

Chemical communications (Cambridge, England), 2013-09, Vol.49 (68), p.7558-7560

2013

Link zum Volltext

Verfügbarkeit prüfen

Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters

IUCrJ, 2014-01, Vol.1 (Pt 1), p.8-18

2014

Link zum Volltext

Verfügbarkeit prüfen

Structural landscape of benzoic acid: using experimental crystal structures of fluorobenzoic acids as a probe

Chemical communications (Cambridge, England), 2012-09, Vol.48 (72), p.9020-9022

2012

Link zum Volltext

Verfügbarkeit prüfen

Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study

Journal of molecular graphics & modelling, 2019-11, Vol.92, p.280-295

2019

Link zum Volltext

Verfügbarkeit prüfen

Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2016-10, Vol.72 (5), p.775-786

2016

Link zum Volltext

Verfügbarkeit prüfen

Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole

The journal of physical chemistry. B, 2015-08, Vol.119 (34), p.11382-11390

2015

Link zum Volltext

Verfügbarkeit prüfen

Charge Density Analysis of Ferulic Acid: Robustness of a Trifurcated C–H···O Hydrogen Bond

Crystal growth & design, 2012-12, Vol.12 (12), p.6083-6091

2012

Link zum Volltext

Verfügbarkeit prüfen

Acetazolamide polymorphism: a case of hybridization induced polymorphism?

Chemical communications (Cambridge, England), 2016-04, Vol.52 (34), p.5820-5823

2016

Link zum Volltext

Verfügbarkeit prüfen

Charge density distribution and electrostatic interactions of ethionamide: an inhibitor of the enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis

RSC advances, 2014-11, Vol.4 (101), p.57823-57833

2014

Link zum Volltext

Verfügbarkeit prüfen

Exploring the rare S—H…S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2017-08, Vol.73 (4), p.626-633

2017

Link zum Volltext

Verfügbarkeit prüfen

Do halogen bonds dictate the packing preferences in solid solutions?

Faraday discussions, 2017, Vol.203, p.201-212

2017

Link zum Volltext

Verfügbarkeit prüfen

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.12852-12863

2011

Link zum Volltext

Verfügbarkeit prüfen

Charge density and electrostatic potential of hepatitis C anti‐viral agent andrographolide: an experimental and theoretical study

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2018-12, Vol.74 (6), p.693-704

2018

Link zum Volltext

Verfügbarkeit prüfen

Analysis of an unusual hetero-halogen bonded trimer using charge density analysis: A case of concerted type I Br⋯Br and type II Br⋯Cl interactions

Journal of chemical sciences (Bangalore, India), 2016-10, Vol.128 (10), p.1579-1587

2016

Link zum Volltext

Verfügbarkeit prüfen

Crystal structure and theoretical charge density studies of dilantin molecule

Journal of molecular structure, 2018-10, Vol.1170, p.105-118

2018

Link zum Volltext

Verfügbarkeit prüfen

Topology of electron density and electrostatic potential of HIV reverse transcriptase inhibitor zidovudine from high resolution X-ray diffraction and charge density analysis

Journal of molecular structure, 2019-03, Vol.1180, p.683-697

2019

Link zum Volltext

Verfügbarkeit prüfen

Do halogen bonds dictate the packing preferences in solid solutions?Electronic supplementary information (ESI) available. CCDC 1534997-1535004. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7fd00084g

2017-10

Link zum Volltext

Verfügbarkeit prüfen

Experimental validation of 'pnicogen bonding' in nitrogen by charge density analysisElectronic supplementary information (ESI) available: Data collection, refinement details, theoretical calculations, crystallographic data and diagrams. CCDC 1019123. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4cp04690k

2014-12

Link zum Volltext

Verfügbarkeit prüfen

Acetazolamide polymorphism: a case of hybridization induced polymorphism?Electronic supplementary information (ESI) available: Crystallographic data, multipole refinements, powder XRD and theoretical calculation details. CCDC 1451338. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cc01612j

2016-04

Link zum Volltext

Verfügbarkeit prüfen

Experimental evidence for 'carbon bonding' in the solid state from charge density analysisElectronic supplementary information (ESI) available: Data collection, refinement details, theoretical calculations, crystallographic data and diagrams. CCDC 962724 and 962725. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c3cc47226d

2013-11

Link zum Volltext

Verfügbarkeit prüfen

Menü

Weitere Dienste

Einstellungen

The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals

Exploring the rare S-H...S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid

Experimental validation of 'pnicogen bonding' in nitrogen by charge density analysis

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

Is CH3NH3PbI3 Polar?

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

Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters

Structural landscape of benzoic acid: using experimental crystal structures of fluorobenzoic acids as a probe

Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study

Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study

Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole

Charge Density Analysis of Ferulic Acid: Robustness of a Trifurcated C–H···O Hydrogen Bond

Acetazolamide polymorphism: a case of hybridization induced polymorphism?

Charge density distribution and electrostatic interactions of ethionamide: an inhibitor of the enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis

Exploring the rare S—H…S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid

Do halogen bonds dictate the packing preferences in solid solutions?

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

Charge density and electrostatic potential of hepatitis C anti‐viral agent andrographolide: an experimental and theoretical study

Analysis of an unusual hetero-halogen bonded trimer using charge density analysis: A case of concerted type I Br⋯Br and type II Br⋯Cl interactions

Crystal structure and theoretical charge density studies of dilantin molecule

Topology of electron density and electrostatic potential of HIV reverse transcriptase inhibitor zidovudine from high resolution X-ray diffraction and charge density analysis

Do halogen bonds dictate the packing preferences in solid solutions?Electronic supplementary information (ESI) available. CCDC 1534997-1535004. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7fd00084g

Suchergebnisse filtern