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

2008 ◽  
Vol 875 (1-3) ◽  
pp. 244-253 ◽  
Author(s):  
M. Szafran ◽  
I. Kowalczyk ◽  
A. Katrusiak
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
X Ray ◽  
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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

2003 ◽  
Vol 654 (1-3) ◽  
pp. 61-69 ◽  
Author(s):  
Borys Ośmiałowski ◽  
Katri Laihia ◽  
Elina Virtanen ◽  
Maija Nissinen ◽  
Erkki Kolehmainen ◽  
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Keyword(s):  
Single Crystal ◽  
Ab Initio ◽  
Structural Characterization ◽  
Ab Initio Methods ◽  
X Ray ◽  
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Structure of 1-methylpyridinium-4-carboxylate monohydrate studied by X-ray, FT-IR, Raman, NMR and ab initio methods

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Vol 844-845 ◽  
pp. 140-156 ◽  
Author(s):  
M. Szafran ◽  
E. Bartoszak-Adamska ◽  
J. Koput ◽  
Z. Dega-Szafran
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
X Ray ◽  
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Structure of 2-cyano-4-phenyl-glutarimide studied by X-ray diffraction, vibrational spectroscopy and ab initio methods

1998 ◽  
Vol 471 (1-3) ◽  
pp. 49-56 ◽  
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

scholarly journals Thermal expansion of Pd-based metallic glasses by ab initio methods and high energy X-ray diffraction

2017 ◽  
Vol 7 (1) ◽  
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

scholarly journals X-ray absorption of liquid water by advanced ab initio methods

2017 ◽  
Vol 96 (10) ◽  
Author(s):  
Zhaoru Sun ◽  
Mohan Chen ◽  
Lixin Zheng ◽  
Jianping Wang ◽  
Biswajit Santra ◽  
...  
Keyword(s):  
Ab Initio ◽  
Liquid Water ◽  
Ab Initio Methods ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Conformational study of lanthanide(III) complexes of N-(2-salicylaldiminatobenzyl)-1-aza-18-crown-6 by using X-ray and ab initio methods

Polyhedron ◽  
2008 ◽  
Vol 27 (5) ◽  
pp. 1415-1422 ◽  
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

scholarly journals Ab initio methods for L-edge x-ray absorption spectroscopy

2020 ◽  
Vol 1 (1) ◽  
pp. 011304
Author(s):  
Joseph M. Kasper ◽  
Torin F. Stetina ◽  
Andrew J. Jenkins ◽  
Xiaosong Li
Keyword(s):  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Ab Initio Methods ◽  
X Ray ◽  
X Ray Absorption
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