Determination of unknown molecular properties in molecular spaces

2021 ◽  
Author(s):  
Ramon Carbó-Dorca
Keyword(s):  
Molecular Properties

Ab initio determination of molecular properties

Endeavour ◽  
1988 ◽  
Vol 12 (2) ◽  
pp. 92
Author(s):  
D.L. Cooper
Keyword(s):  
Ab Initio ◽  
Molecular Properties

Determination of molecular properties for moscovium halides (McF and McCl)

2020 ◽  
Vol 139 (3) ◽  
Author(s):  
Régis T. Santiago ◽  
Roberto L. A. Haiduke
Keyword(s):  
Molecular Properties

Determination of molecular properties by the method of moments. II

1969 ◽  
Vol 15 (4) ◽  
pp. 283-292 ◽  
Author(s):  
M. G. Hegyi ◽  
M. Mezei ◽  
T. Szondy
Keyword(s):  
Method Of Moments ◽  
Molecular Properties

VALTOPO: a program for the determination of atomic and molecular properties from experimental electron densities

2005 ◽  
Vol 38 (1) ◽  
pp. 232-236 ◽  
Author(s):  
Riccardo Bianchi ◽  
Alessandra Forni
Keyword(s):  
Quantum Theory ◽  
Diffraction Data ◽  
Molecular Properties ◽  
Atoms In Molecules ◽  
X Ray Diffraction ◽  
Electron Densities ◽  
X Ray ◽  
Electrostatic Properties ◽  
Multipole Refinement

VALTOPOis a program for the multipole refinement of accurate X-ray diffraction data and for the determination of electrostatic properties. It is a new version ofVALRAY, including the quantum theory of atoms in molecules analysis as implemented in theTOPOND98program. Two test structures, L-alanine and the complex of (E)-1,2-bis(4-pyridyl)ethylene with 1,4-diiodotetrafluorobenzene, have been analysed in order to illustrate some of the potentialities of the program.

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