Zobrazeno 1 - 10
of 53
pro vyhledávání: '"Anatoliy, Volkov"'
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 79:229-245
The previously described approach for determination of the relativistic atomic X-ray scattering factors (XRSFs) at the Dirac–Hartree–Fock level [Olukayode et al. (2023). Acta Cryst. A79, 59–79] has been used to evaluate the XRSFs for a total of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5421204c3fdc4e3d820943669159244d
https://doi.org/10.1107/s205327332300116x
https://doi.org/10.1107/s205327332300116x
Publikováno v:
Acta crystallographica. Section A, Foundations and advances. 79(Pt 1)
In this first of a series of publications, the X-ray scattering factors for neutral atoms are revisited. Using the recently developed DBSR_HF program [Zatsarinny & Froese Fischer (2016). Comput. Phys. Comm. 202, 287–303] the fully relativistic Dira
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::208b81cbce5bef906cb72e7783292558
https://pubmed.ncbi.nlm.nih.gov/36601764
https://pubmed.ncbi.nlm.nih.gov/36601764
Publikováno v:
Acta crystallographica. Section A, Foundations and advances. 77(Pt 5)
The previously reported exact potential and multipole moment (EP/MM) method for fast and precise evaluation of the intermolecular electrostatic interaction energies in molecular crystals using the pseudoatom representation of the electron density [Ng
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96502fbc8f5b0e03ae8530cb4ba08e65
https://pubmed.ncbi.nlm.nih.gov/34473095
https://pubmed.ncbi.nlm.nih.gov/34473095
Publikováno v:
Acta crystallographica Section B, Structural science, crystal engineering and materials. 76(Pt 3)
Two novel phases, potassium copper aluminium bis(phosphate), KCuAl[PO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::168ad5e965c1260959bee1d92ebf2bbf
https://pubmed.ncbi.nlm.nih.gov/32831265
https://pubmed.ncbi.nlm.nih.gov/32831265
The previously reported exact potential and multipole moment (EP/MM) method for fast and accurate evaluation of the intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density [Volkov, Koritsanszky &
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60ede5004882d8e54e6d8b202c23cb90
http://hdl.handle.net/11311/1149936
http://hdl.handle.net/11311/1149936
Publikováno v:
Journal of Applied Crystallography. 51:909-914
Guest lecturing is an underutilized teaching strategy that provides depth and richness in college-level chemistry courses. The authors have found that student-centred guest lecturing that combines themed guest presentations, hands-on workshops (whene
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bdaf11fdfb3402f2e5d99bdd5ab999fc
https://doi.org/10.1107/s1600576718004120
https://doi.org/10.1107/s1600576718004120
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 77:a11-a11
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::96d79ad1040b9a482317c2cdaf564357
https://doi.org/10.1107/s0108767321099888
https://doi.org/10.1107/s0108767321099888
Publikováno v:
Acta crystallographica. Section C, Structural chemistry. 75(Pt 5)
A novel phosphate, sodium zinc aluminium bis(phosphate), NaZnAl(PO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::0bab63ba9111ffab1600828596f40ee3
https://pubmed.ncbi.nlm.nih.gov/31062707
https://pubmed.ncbi.nlm.nih.gov/31062707
Publikováno v:
Journal of Molecular Graphics and Modelling. 70:1-6
We present a unique platform for molecular visualization and design that uses novel subatomic feature detection software in tandem with 3D hyperwall visualization technology. We demonstrate the fleshing-out of pharmacophores in drug molecules, as wel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38bcf23325443581ebff0b51c545ccca
https://doi.org/10.1016/j.jmgm.2016.09.002
https://doi.org/10.1016/j.jmgm.2016.09.002