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81 - 90 of 111 search results for katalk:PC53 24 / |u:www-jmg.ch.cam.ac.uk where 0 match all words and 111 match some words.

  1. Results that match 1 of 2 words

  2. MOPAC- RUN & LOOK: The inclusion of this module ...

    https://www-jmg.ch.cam.ac.uk/cil/SGTL/xed/xbk6_mo.html
    8 Nov 2010: Orbitals are colour coded up to 24 colours before recycling.

  3. https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm2_chcl3_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm2_chcl3_mc.log
    26 Jul 2005: 39 CONF 1 E = 18.61 ( 4.281) replaces structure 24 Minimization converged; gradient = 0.446E-01. ... 24.67 ( 0.110) is unique and stored as structure 90 Minimization converged; gradient = 0.428E-01.

  4. Archive: Chemical Informatics Letters

    https://www-jmg.ch.cam.ac.uk/CIL/archive/vol1_7.html
    27 Jul 2006: Chemical Informatics Letters. Editor:Volumes 1-7. Volume 7. (1). FDA: library of chemical information (July 2003). The US Food and Drug Administration now provides a library of chemical information. Isotope Effects Toolkit (July 2003). This web site

  5. CIL Index

    https://www-jmg.ch.cam.ac.uk/CIL/autoindexN.html
    24 Aug 2007: Drug names (Chem. Inf. Lett. 2005, 10, #2, 24).

  6. https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_amber_chcl3_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_amber_chcl3_mc.log
    26 Jul 2005: 3 CONF 1 E = -201.24 ( 0.607) is unique and stored as structure 4 Minimization converged; gradient = 0.398E-01. ... 0.161) replaces structure 24 CONF 1 E = -221.33 ( 0.425) rejected by starting geometry Minimization converged; gradient = 0.456E-01.

  7. JSCH2005

    https://www-jmg.ch.cam.ac.uk/data/forcefield/summaryJSCH2005.pdf
    6 Dec 2008: 3.34 2.96 4.29 4.30 4.30 2.53 1.74 3.24 3.24Total:MUE 4.76 4.80 4.36 2.41 2.31 2.43 ... 66 6.42 3.78 3.62 3.81 3.34 2.82 3.03 3.24.

  8. CIL Index

    https://www-jmg.ch.cam.ac.uk/CIL/autoindexM.html
    24 Aug 2007: Masters course in Chemical Informatics (Chem. Inf. Lett. 2005, 11, #2, 24). ... Molecular Design Group at Trinity College Dublin (Chem. Inf. Lett. 2004, 8, #2, 24).

  9. Archive: Chemical Informatics Letters

    https://www-jmg.ch.cam.ac.uk/CIL/archive/vol15.html
    24 Aug 2007: Chemical Informatics Letters. Editor:Volume 15. (1). Optical Structure Recognition Application (OSRA). OSRA is a free program which converts pictures of molecules (in most common formats, including PDF, GIF, JPEG, PNG, TIFF) into SMILES. It can be

  10. https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm2_vacuo_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm2_vacuo_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = 62.24 ( 0.044) replaces structure 31 Minimization converged; gradient = 0.360E-01. ... LT. 0.500E-01 CONF 1 E = 62.24 ( 0.032) replaces structure 31 Minimization converged; gradient = 0.439E-01.

  11. CIL Index

    https://www-jmg.ch.cam.ac.uk/CIL/autoindexP.html
    24 Aug 2007: PhysChem (Chem. Inf. Lett. 2007, 15, #2, 24). ... 2006, 12, #2, 24). Precedings.

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