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Facelli, J. C.
400
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Online (400)
Mediatypes
E-Books (1)
Articles (Online) (195)
Bookchapter (Online) (9)
OpenAccess-fulltext (195)
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english (316)
spanish (1)
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?
1
Development of an informatics infrastructure for data excha..:
Thibault, J.C.
;
Roe, D.R.
;
Eilbeck, K.
..
SAR and QSAR in Environmental Research. 26 (2015) 7-9 - p. 577-593 , 2015
Link:
https://doi.org/10.1080/..
?
2
Crystal structure prediction of flexible molecules with gen..:
Facelli, J.C.
;
Kim, S.
;
Orendt, A.M.
...
Acta Crystallographica Section A Foundations of Crystallography. 64 (2008) a1 - p. C226-C226 , 2008
Link:
https://doi.org/10.1107/..
?
3
A third blind test of crystal structure prediction:
Day, G. M.
;
Motherwell, W. D. S.
;
Ammon, H. L.
...
Acta Crystallographica Section B Structural Science. 61 (2005) 5 - p. 511-527 , 2005
Link:
https://doi.org/10.1107/..
?
4
Modeling solid-state effects on NMR chemical shifts using e..:
Di Fiori, Nicolas
;
Orendt, Anita M.
;
Caputo, M. C.
..
Magnetic Resonance in Chemistry. 42 (2004) S1 - p. S41-S47 , 2004
Link:
https://doi.org/10.1002/..
?
5
Indirect (J) coupling of inequivalent As75 nuclei in crysta..:
Whitaker, J.
;
Ahn, E.
;
Hari, P.
...
The Journal of Chemical Physics. 119 (2003) 16 - p. 8519-8525 , 2003
Link:
https://doi.org/10.1063/..
?
6
Modeling NMR chemical shifts: surface charge representation..:
Solı́s, D.
;
Ferraro, M.B.
;
Facelli, J.C.
Journal of Molecular Structure. 602-603 (2002) - p. 159-164 , 2002
Link:
https://doi.org/10.1016/..
?
7
Modeling NMR chemical shifts: crystal potential derived poi..:
Schneider, D.M.
;
Caputo, M. C.
;
Ferraro, M. B.
.
International Journal of Molecular Sciences. 1 (2000) 4 - p. 75-83 , 2000
Link:
https://doi.org/10.3390/..
?
8
Effect of intramolecular interaction between polar and pola..:
Afonin, A. V.
;
Ferraro, M. B.
;
Contreras, R. H.
.
Russian Chemical Bulletin. 48 (1999) 6 - p. 1054-1058 , 1999
Link:
https://doi.org/10.1007/..
?
9
How changing high performance computing technology changes ..:
, In:
Proceedings of the 1992 ACM/IEEE conference on Supercomputing
,
Facelli, J. C.
;
Nichols, J.
- p. 382-383 , 1992
Link:
https://dl.acm.org/doi/1..
?
10
Ab initio study of the nitrogen lone-pair proximity effect ..:
Tufró, M.F.
;
Contreras, R.H.
;
Facelli, J.C.
Journal of Molecular Structure: THEOCHEM. 254 (1992) - p. 271-277 , 1992
Link:
https://doi.org/10.1016/..
?
11
A long‐lived molecular association between acetone and 2‐me..:
Ortiz, F. S.
;
de Kowalewski, D. G.
;
Contreras, R. H.
.
Organic Magnetic Resonance. 22 (1984) 4 - p. 245-249 , 1984
Link:
https://doi.org/10.1002/..
?
12
Natural-abundance studies of 13C13C coupling constants. Su..:
Barfield, M
;
Facelli, J.C
;
Della, E.W
.
Journal of Magnetic Resonance (1969). 59 (1984) 2 - p. 282-290 , 1984
Link:
https://doi.org/10.1016/..
?
13
A theoretical study of medium effects on the transmission m..:
Facelli, J. C.
;
Giribet, C. G.
;
Contreras, R. H.
International Journal of Quantum Chemistry. 25 (1984) 3 - p. 515-525 , 1984
Link:
https://doi.org/10.1002/..
?
14
The importance of multicenter integrals in semiempirical ca..:
Facelli, J.C
;
Barfield, M
Journal of Magnetic Resonance (1969). 59 (1984) 3 - p. 452-468 , 1984
Link:
https://doi.org/10.1016/..
?
15
A general relation between the intrinsic convergence proper..:
Facelli, J. C.
;
Contreras, R. H.
The Journal of Chemical Physics. 79 (1983) 7 - p. 3421-3423 , 1983
Link:
https://doi.org/10.1063/..
1-15