Contains associated data, media files and figures from quantum chemistry computational studies on selected molecules and named reactions.
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551 to 560 of 586 Results
TS15_NBO.txt
Feb 10, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 643.4 KB - MD5: b453d36b15d877ffea4a7566b841a1f1
TS4.31
Feb 10, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 22.0 KB - MD5: 72efaa71f4b1a73ed852a483bb4d72b9
TS4.40
Feb 10, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 461.6 KB - MD5: 4fdf820baee26980d1f10c42a41a5c88
TS4_FREQ.txt
Feb 10, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 634.5 KB - MD5: e4288de7d37dc45abbd761af26f83a51
TS4_IRC.gif
TS4_IRC.gif
Feb 10, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
GIF Image - 593.3 KB - MD5: 933e0c0ed6aa0f7694506fb4dc088e2b
TS4_NBO.txt
Feb 10, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 643.7 KB - MD5: 01a97254b635e909ca8bf591db9582d7
DOX2__MMFF94.jpg
DOX2__MMFF94.jpg
Oct 23, 2016 - Anthracycline DNA Interactions
JPEG Image - 23.7 KB - MD5: d6e1611a03de23040cf4cc96181e59af
Doxorubicin after molecular mechanics (MMFF94) geometry optimisation
DOX_MMFF94.jpg
DOX_MMFF94.jpg
Oct 23, 2016 - Anthracycline DNA Interactions
JPEG Image - 41.4 KB - MD5: 8fc9b986229222b2e7fdcab3b7b45d3d
Doxorubicin after molecular mechanics (MMFF94) geometry optimisation.
DOX_MMFF94.pdb
Oct 23, 2016 - Anthracycline DNA Interactions
Plain Text - 11.3 KB - MD5: 7347bc6ad19f8eb3ebbad0c435ba9b8f
Doxorubicin after molecular mechanics (MMFF94) geometry optimisation by Avogadro 1.1.1.
DOX_MM.jpg
DOX_MM.jpg
Oct 23, 2016 - Anthracycline DNA Interactions
JPEG Image - 42.9 KB - MD5: 1660704f082b51053b940e1ea105227e
Doxorubicin after molecular mechanics (MMFF94) geometry optimisation.
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