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Conformational study of lanthanide(III) complexes of N-(2-salicylaldiminatobenzyl)-1-aza-18-crown-6 by using X-ray and ab initio methods
Polyhedron
◽
10.1016/j.poly.2008.01.004
◽
2008
◽
Vol 27
(5)
◽
pp. 1415-1422
◽
Cited By ~ 4
Author(s):
Marina González-Lorenzo
◽
Carlos Platas-Iglesias
◽
Marta Mato-Iglesias
◽
David Esteban-Gómez
◽
Andrés de Blas
◽
...
Keyword(s):
Ab Initio
◽
Ab Initio Methods
◽
Conformational Study
◽
X Ray
Download Full-text
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Simulating Picosecond Iron K-Edge X-ray Absorption Spectra by ab Initio Methods To Study Photoinduced Changes in the Electronic Structure of Fe(II) Spin Crossover Complexes
The Journal of Physical Chemistry A
◽
10.1021/jp2056333
◽
2011
◽
Vol 115
(39)
◽
pp. 10749-10761
◽
Cited By ~ 23
Author(s):
Benjamin E. Van Kuiken
◽
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Keyword(s):
Electronic Structure
◽
Ab Initio
◽
Absorption Spectra
◽
Spin Crossover
◽
Ab Initio Methods
◽
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◽
Spin Crossover Complexes
◽
Photoinduced Changes
◽
X Ray Absorption
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Structural characterization of β-2′-pyridylaminocrotonoyl-2-pyridylamide by ESI-MS, NMR, single crystal X-ray analysis and ab initio methods
Journal of Molecular Structure
◽
10.1016/s0022-2860(03)00181-9
◽
2003
◽
Vol 654
(1-3)
◽
pp. 61-69
◽
Cited By ~ 6
Author(s):
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◽
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◽
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◽
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◽
Erkki Kolehmainen
◽
...
Keyword(s):
Single Crystal
◽
Ab Initio
◽
Structural Characterization
◽
Ab Initio Methods
◽
X Ray
◽
Esi Ms
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Structure of 1-methylpyridinium-4-carboxylate monohydrate studied by X-ray, FT-IR, Raman, NMR and ab initio methods
Journal of Molecular Structure
◽
10.1016/j.molstruc.2007.04.022
◽
2007
◽
Vol 844-845
◽
pp. 140-156
◽
Cited By ~ 17
Author(s):
M. Szafran
◽
E. Bartoszak-Adamska
◽
J. Koput
◽
Z. Dega-Szafran
Keyword(s):
Ab Initio
◽
Ab Initio Methods
◽
X Ray
◽
Ft Ir
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Prototropic equilibrium between 1-H-2-oxo-pyrido[2,1-b][3,4]dihydropyrimidinium chloride and 3-(2-aminopyridinium)propionate hydrochloride studied by X-ray, FTIR, Raman, NMR and ab initio methods
Journal of Molecular Structure
◽
10.1016/j.molstruc.2007.04.036
◽
2008
◽
Vol 875
(1-3)
◽
pp. 244-253
◽
Cited By ~ 3
Author(s):
M. Szafran
◽
I. Kowalczyk
◽
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Keyword(s):
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◽
Ab Initio Methods
◽
X Ray
◽
Prototropic Equilibrium
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Structure of 2-cyano-4-phenyl-glutarimide studied by X-ray diffraction, vibrational spectroscopy and ab initio methods
Journal of Molecular Structure
◽
10.1016/s0022-2860(98)00382-2
◽
1998
◽
Vol 471
(1-3)
◽
pp. 49-56
◽
Cited By ~ 3
Author(s):
Dariusz C. Bieńko
◽
Danuta Michalska
◽
José I. Borrell
◽
Jordi Teixidó
◽
Josep L. Matallana
◽
...
Keyword(s):
Ab Initio
◽
Vibrational Spectroscopy
◽
Ab Initio Methods
◽
X Ray Diffraction
◽
X Ray
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Thermal expansion of Pd-based metallic glasses by ab initio methods and high energy X-ray diffraction
Scientific Reports
◽
10.1038/s41598-017-16117-7
◽
2017
◽
Vol 7
(1)
◽
Cited By ~ 5
Author(s):
Simon Evertz
◽
Denis Music
◽
Volker Schnabel
◽
Jozef Bednarcik
◽
Jochen M. Schneider
Keyword(s):
Thermal Expansion
◽
Ab Initio
◽
Metallic Glasses
◽
High Energy
◽
Ab Initio Methods
◽
X Ray Diffraction
◽
X Ray
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X-ray absorption of liquid water by advanced ab initio methods
Physical Review B
◽
10.1103/physrevb.96.104202
◽
2017
◽
Vol 96
(10)
◽
Cited By ~ 6
Author(s):
Zhaoru Sun
◽
Mohan Chen
◽
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◽
Jianping Wang
◽
Biswajit Santra
◽
...
Keyword(s):
Ab Initio
◽
Liquid Water
◽
Ab Initio Methods
◽
X Ray
◽
X Ray Absorption
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A conformational study of ethyl-substituted bithiophenes. Semi-empirical versus ab initio methods
Synthetic Metals
◽
10.1016/s0379-6779(98)00024-1
◽
1998
◽
Vol 94
(3)
◽
pp. 291-298
◽
Cited By ~ 18
Author(s):
Nicolas Di Césare
◽
Michel Belletête
◽
Mario Leclerc
◽
Gilles Durocher
Keyword(s):
Ab Initio
◽
Ab Initio Methods
◽
Conformational Study
◽
Semi Empirical
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Structure of 1:1 complex of 1-naphthylmethyl ester of monensin A with sodium perchlorate studied by X-ray, FT-IR and ab initio methods
Journal of Molecular Structure
◽
10.1016/j.molstruc.2012.03.026
◽
2012
◽
Vol 1030
◽
pp. 131-137
◽
Cited By ~ 5
Author(s):
Adam Huczyński
◽
Jan Janczak
◽
Bogumil Brzezinski
Keyword(s):
Ab Initio
◽
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◽
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X Ray
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ChemInform Abstract: Chemical Properties and Structures of Binary and Ternary Se-N and Te-N Species: Application of X-Ray and ab initio Methods
ChemInform
◽
10.1002/chin.199742359
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2010
◽
Vol 28
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◽
pp. no-no
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I. C. TORNIEPORTH-OETTING
◽
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Keyword(s):
Ab Initio
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Ab Initio Methods
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X Ray
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