ADF at ACS meeting New Orleans, March 2003
Stan van Gisbergen and Marcel Swart will represent SCM
at the upcoming national ACS meeting in New Orleans, 24-26 March
2003. Join ADF booth
(nr. 1913)
to learn about the latest developments, or see a demo
of the new ADFinput module of the ADF-GUI.
ADFinput greatly facilitates building an ADF input file.
You can ask for an overview of the program, ask us to
send you the latest publications on new and upcoming
functionality in ADF, or obtain a free trial version
of ADF.
There are several ADF-related presentations during the ACS meeting
(only presentations by ADF developers listed):
- Sunday, March 23rd:
- 10.00 - 10.20, INOR 19, Conv. Ctr., Room 262,
Marcel Swart, "A QM/MM study of cytochrome P450:
the influence of the enzyme environment on specific steps in the catalytic cycle".
- 10.25 - 11.15, COMP 9, Conv. Ctr., Room 268,
Evert-Jan Baerends, "Time-dependent density-functional calculations on the optical spectra of
metal-porphyrins and metal-phthalocyanines".
- 1.30 - 2.10, PHYS 38, Conv. Ctr., Room 284,
Evert-Jan Baerends, "The analog of Koopmans' theorem in DFT".
- Monday, March 24th:
- 10.50 - 11.30, PHYS 73, Conv. Ctr., Room 284,
Tom Ziegler, "The computation of chiroptical properties by time-dependent
density functional theory".
- 1.30 - 2.20, COMP 93, Conv. Ctr., Room 268,
Jochen Autschbach, "How to distinguish between enantiomers with density-functional
theory: Methodology for optical rotation and circular dichroism, implementation,
and benchmark results for organic molecules and transition-metal complexes"
- 2.20 - 3.10, COMP 94, Conv. Ctr., Room 268,
Tom Ziegler, "Application of TD-DFT to CD spectra of transition metal complexes:
Interpretation of the results and assessment of the method"
