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Facelli, J.C.
399  Ergebnisse:
Personensuche X
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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..
 
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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/..
 
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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/..
 
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12

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/..
 
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13

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/..
 
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14

Natural-abundance studies of 13C13C 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/..
 
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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/..
 
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