ab initio

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1
Ab initio structure of the active site of phosphotriesterase.
M Krauss;M Krauss;
2001 journal of chemical information and computer scien... DOI: 10.1021/ci000046b 255 views
2
theory-guided materials design of multi-phase ti-nb alloys with bone-matching elastic properties
;Jörg Neugebauer;Dierk Raabe;David Holec;Benedikt Sander;Duancheng Ma;William Art Counts;Martin Friá...
2012 Nature Materials DOI: 10.3390/ma5101853 266 views
3
estudio de cromóforos orgánicos con propiedades ópticas no lineales
;Acebal, P.;Blaya, S.;Carretero, L.
2004 medicinal chemistry (shariqah (united arab emirate... 293 views
4
computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde
;Abdulrahman I. Almansour;Adel A. El-Azhary;Usama Karama;Mohammed H. Jaafar;Turki M. Al-Turki;Abdull...
2011 Journal of ethnopharmacology DOI: 10.3390/molecules160... 237 views

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structure theoretical quantum phosphotriesterase effective potential electronic and structural efp Finite Element Method multi-scale electronics civil engineering (general)microscopydescriptive and experimental mechanics nuclear engineeringengineering (general) multi-phase composites dyes atomic force microscopy gas separation glass Ceramics crystal growth