Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea
about
A stable compound of helium and sodium at high pressureA second polymorph of sodium di-hydrogen citrate, NaH2C6H5O7: structure solution from powder diffraction data and DFT comparison.Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison.Crystal structure of caesium di-hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.Crystal structure of trirubidium citrate monohydrate from laboratory X-ray powder diffraction data and DFT comparison.Crystal structure of penta-sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison.Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data.C library for topological study of the electronic charge density.Quantitative analysis of intermolecular interactions in orthorhombic rubrene.Contributions of charge-density research to medicinal chemistry.Sodium potassium hydrogen citrate, NaKHC6H5O7.Sodium dipotassium citrate, NaK2C6H5O7Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure and DFT comparison.A new β-CdTeO3 polymorph with a structure related to α-CdTeO3.Hydrogen positions in single nanocrystals revealed by electron diffraction.Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5.Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method.Trisodium citrate, Na3(C6H5O7).The dehydration of SrTeO3(H2O)--a topotactic reaction for preparation of the new metastable strontium oxotellurate(IV) phase ε-SrTeO3.Synthesis, structural characterization, and physical properties of Cs2Ga2S5, and redetermination of the crystal structure of Cs2S6.Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: talc [Mg3Si4O10(OH)2] as model system.Host perturbation in a β-hydroquinone clathrate studied by combined X-ray/neutron charge-density analysis: implications for molecular inclusion in supramolecular entities.Revealing non-covalent interactions in solids: NCI plots revisited.Elucidating the impact of A-site cation change on photocatalytic H2 and O2 evolution activities of perovskite-type LnTaON2 (Ln = La and Pr).Ionic Liquid Induced Band Shift of Titanium Dioxide.Dipole and quadrupole moments of molecules in crystals: a novel approach based on integration over Hirshfeld surfaces.A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms.Topology vs. thermodynamics in chemical reactions: the instability of PH5.Molecular Mechanism of Swing Effect in Zeolitic Imidazolate Framework ZIF-8: Continuous Deformation upon Adsorption.High-Temperature Crystal Structure and Chemical Bonding in Thermoelectric Germanium Selenide (GeSe).The effect of group IIIA metal ion dopants on the photocatalytic activities of nanocrystalline Sr0.25H1.5Ta2O6·H2O.Source function and plane waves: Toward complete bader analysis.Electron density analysis of large (molecular and periodic) systems: A parallel implementation.Structural, electronic and vibrational properties of N,N'-1H,1H-perfluorobutyl dicyanoperylenecarboxydiimide (PDI-FCN2) crystal.An efficient method for computing the QTAIM topology of a scalar field: the electron density case.Electronic structure of p-type perylene monoimide-based donor-acceptor dyes on the nickel oxide (100) surface: a DFT approach.Virial theorem in the Kohn-Sham density-functional theory formalism: accurate calculation of the atomic quantum theory of atoms in molecules energies.Electronic Insight into an Antithrombotic Agent by High-Resolution X-Ray Crystallography.Periodic model of an LTA framework.The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study
P2860
Q28719924-7F427AE3-943C-4900-BEEB-1502A893BD74Q31108455-96CE5F5C-4455-4DF9-A8EC-2B645FCDB75EQ31122233-58B59A79-861C-488F-9717-BD80689200C2Q31163810-74F55971-7B25-4DB7-B009-AD0696571699Q31163819-6781A78A-6DF8-4D19-BE1A-FB4209B11C10Q31163834-5D83CCE2-202A-4D21-BB6D-698CAFF37C46Q33263398-2AE89F19-AB24-4254-AD9F-3DFE6A6AC4F7Q34366881-86E006BE-0E24-4BA7-B62D-77107F7B0BDDQ35991422-DA0D59F1-56E9-4420-A063-D20F1CA3DECFQ38284960-B342ECB3-113E-4DC2-B9B7-9221FEB7CB39Q38675836-DDAA6C52-E763-4510-8B53-BED71E87FE81Q38786410-DE14E64F-6CF0-4104-B861-B7D5E4F03FD6Q38823902-E9BC6B0C-89CF-43EC-97FA-5CCFFC852B00Q39005946-D1A8711B-2EBD-4E10-9F57-9AC547725DF2Q39023595-80EB7934-0371-47D3-A5CA-580C4EBEFB6EQ39459083-C33BD35E-3ED0-4CDD-81EE-5A70A70A3D82Q39509358-7566623B-5D43-491D-A939-E4144B972DE2Q39679619-3252C085-5E5C-4993-A2EF-095D811CD034Q42596819-BADAD140-95C6-4A51-8BA1-B33984363A21Q42694465-FF6EE9DD-1708-4A8E-8754-3F8C809D2434Q43864550-51073D14-0611-4765-B8B4-3688AF7D1A5AQ44564524-704DC9D8-0821-4918-A35D-3E2A176787B6Q44778510-089409CC-0774-47B5-BFC7-026773366A68Q46322417-E610AD93-44DC-42B2-8577-95E7BB8F333DQ46503638-95CD892A-7C0E-4D64-AC49-DCF45847DE1EQ46959622-6DC05D49-CAD1-4F8A-A5AE-06E9B74AE674Q47565557-9476B3FC-6936-47A5-B2C6-F3BE9F6F2BE1Q47804026-4F88B12B-A643-4B1D-A712-1C159B821924Q48211585-E58509FE-873D-4DF0-B04F-82CBFC54A129Q48234749-49883D0F-E94D-4E20-B52D-A10A84A0B5BFQ50521548-5CBBC184-4498-42EC-BCC7-FE3790F3E993Q50618580-9AA41DD7-1C11-47B3-B644-096667257446Q50874021-2CD05ADD-3E4C-4096-A492-EE7037E53087Q51160015-28216C5C-5338-42FA-AB89-CAF50F2DD459Q51297657-918832FD-27CB-4C44-8943-2B480D6FD122Q51317636-699A6A05-0D55-4201-91B4-A65F48C20C50Q51811856-4B281C8B-6D5C-4588-82C7-6E126085EA7AQ52803649-F2712FB9-9EF1-4193-AB23-EC4DA5124996Q53507317-4B342A25-373D-40C7-A7A8-8E485FE400A3Q57633811-E933E46D-66A1-451F-8937-5C435723AC82
P2860
Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea
description
article
@en
im Dezember 1994 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 1994
@uk
name
Crystal field effects on the t ...... lar crystals: The case of urea
@en
Crystal field effects on the t ...... lar crystals: The case of urea
@nl
type
label
Crystal field effects on the t ...... lar crystals: The case of urea
@en
Crystal field effects on the t ...... lar crystals: The case of urea
@nl
prefLabel
Crystal field effects on the t ...... lar crystals: The case of urea
@en
Crystal field effects on the t ...... lar crystals: The case of urea
@nl
P2860
P356
P1476
Crystal field effects on the t ...... lar crystals: The case of urea
@en
P2093
V. R. Saunders
P2860
P304
10686-10696
P356
10.1063/1.467882
P407
P50
P577
1994-12-15T00:00:00Z